Id,Type,QuantaType,Charge
d18,c,14,0.54700000000000004
d18,c,22,-0.13300000000000001
d18,c,22,0.097000000000000003
d18,c,29,-0.0030000000000000001
d18,h,3,0.127
d18,n,38,0.79800000000000004
d18,o,40,-0.55200000000000005
d18,o,40,-0.40300000000000002
d26,c,22,-0.092999999999999999
d26,cl,93,-0.16300000000000001
d26,h,3,0.16700000000000001
d26,n,38,0.83599999999999997
d26,o,40,-0.36299999999999999
d28,c,10,0.012
d28,c,22,-0.11799999999999999
d28,c,22,0.311
d28,c,29,0.012
d28,f,92,-0.28899999999999998
d28,h,3,0.062
d28,h,3,0.14099999999999999
d28,h,3,0.14199999999999999
d28,n,38,0.81100000000000005
d28,o,40,-0.38900000000000001
d51,c,10,-0.088999999999999996
d51,c,22,-0.11799999999999999
d51,c,22,0.012
d51,c,27,-0.088999999999999996
d51,c,27,0.012
d51,h,3,0.062
d51,h,3,0.14099999999999999
d51,n,38,0.81100000000000005
d51,o,40,-0.39000000000000001
d51,o,40,-0.38900000000000001
d63,c,14,0.59699999999999998
d63,c,16,-0.20399999999999999
d63,c,21,-0.13400000000000001
d63,c,21,-0.0040000000000000001
d63,c,21,0.096000000000000002
d63,h,1,0.246
d63,h,3,0.045999999999999999
d63,h,3,0.096000000000000002
d63,h,3,0.126
d63,n,32,-0.40400000000000003
d63,n,38,0.79700000000000004
d63,o,40,-0.55300000000000005
d63,o,40,-0.40400000000000003
d63,o,40,-0.40300000000000002
d63,o,52,-0.034000000000000002
d67,c,22,-0.122
d67,c,22,0.25800000000000001
d67,c,27,-0.091999999999999998
d67,c,27,0.0080000000000000002
d67,c,28,0.0080000000000000002
d67,c,29,0.0080000000000000002
d67,h,3,0.13800000000000001
d67,h,8,0.40799999999999997
d67,n,38,0.80700000000000005
d67,o,40,-0.39200000000000002
d67,o,45,-0.64300000000000002
d107,c,22,-0.115
d107,c,27,-0.085000000000000006
d107,c,27,0.014999999999999999
d107,c,28,0.014999999999999999
d107,c,29,0.014999999999999999
d107,h,3,0.14499999999999999
d107,h,3,0.14599999999999999
d107,n,38,0.81599999999999995
d107,o,40,-0.38400000000000001
d127,c,22,-0.11600000000000001
d127,c,29,0.014
d127,h,3,0.14399999999999999
d127,n,38,0.81299999999999994
d127,n,38,0.81399999999999995
d127,o,40,-0.38600000000000001
d137,c,22,-0.11799999999999999
d137,c,27,-0.087999999999999995
d137,c,27,0.012
d137,c,28,0.012
d137,c,29,0.012
d137,h,3,0.14199999999999999
d137,n,38,0.81200000000000006
d137,o,40,-0.38800000000000001
d151,c,21,-0.115
d151,c,22,-0.115
d151,c,26,0.115
d151,c,26,0.315
d151,h,1,0.315
d151,h,3,0.115
d151,h,3,0.14499999999999999
d151,n,34,-0.38400000000000001
d151,n,38,0.81599999999999995
d151,o,40,-0.38400000000000001
d174,c,22,-0.11799999999999999
d174,c,27,-0.087999999999999995
d174,c,27,0.012
d174,c,28,0.012
d174,c,29,0.012
d174,h,3,0.14199999999999999
d174,n,38,0.81200000000000006
d174,o,40,-0.38800000000000001
d178,c,10,-0.021999999999999999
d178,c,14,0.57699999999999996
d178,c,22,-0.152
d178,c,22,0.078
d178,c,22,0.17699999999999999
d178,h,1,0.27700000000000002
d178,h,3,0.028000000000000001
d178,h,3,0.108
d178,n,32,-0.42299999999999999
d178,n,38,0.77700000000000002
d178,o,40,-0.42299999999999999
d85,c,21,-0.112
d85,c,21,0.017999999999999999
d85,c,22,-0.112
d85,c,26,-0.082000000000000003
d85,c,27,-0.082000000000000003
d85,c,27,0.017999999999999999
d85,h,3,0.14699999999999999
d85,h,3,0.14799999999999999
d85,n,38,0.81699999999999995
d85,o,40,-0.38300000000000001
d92,c,10,-0.096000000000000002
d92,c,22,-0.126
d92,c,22,0.0040000000000000001
d92,c,29,0.0040000000000000001
d92,h,3,0.053999999999999999
d92,h,3,0.13400000000000001
d92,n,38,0.80500000000000005
d92,o,40,-0.39600000000000002
d92,o,40,-0.39500000000000002
d10,c,10,0.010999999999999999
d10,c,22,-0.16800000000000001
d10,c,22,-0.11899999999999999
d10,c,22,-0.11799999999999999
d10,c,29,0.010999999999999999
d10,h,3,0.060999999999999999
d10,h,3,0.14199999999999999
d10,n,38,0.81200000000000006
d10,o,40,-0.38800000000000001
d61,c,10,0.025000000000000001
d61,c,22,-0.105
d61,c,29,0.025000000000000001
d61,cl,93,-0.17599999999999999
d61,h,3,0.074999999999999997
d61,h,3,0.154
d61,h,3,0.155
d61,n,38,0.82399999999999995
d61,o,40,-0.376
d86,c,21,-0.109
d86,c,21,-0.079000000000000001
d86,c,22,-0.109
d86,c,22,-0.108
d86,c,26,-0.079000000000000001
d86,c,27,-0.079000000000000001
d86,c,27,0.021000000000000001
d86,h,3,0.122
d86,h,3,0.152
d86,n,38,0.82199999999999995
d86,o,40,-0.378
d94,c,22,-0.11799999999999999
d94,c,27,-0.087999999999999995
d94,c,27,0.012
d94,h,3,0.14099999999999999
d94,h,3,0.14199999999999999
d94,n,38,0.81100000000000005
d94,o,40,-0.38900000000000001
d105,c,22,-0.084000000000000005
d105,c,22,0.29599999999999999
d105,c,27,-0.053999999999999999
d105,c,27,0.045999999999999999
d105,c,27,0.435
d105,h,3,0.17599999999999999
d105,n,35,-0.72499999999999998
d105,n,38,0.84499999999999997
d105,o,40,-0.35399999999999998
d128,c,21,-0.080000000000000002
d128,c,22,-0.11
d128,c,26,-0.080000000000000002
d128,c,27,-0.080000000000000002
d128,c,27,0.02
d128,h,3,0.11899999999999999
d128,h,3,0.14899999999999999
d128,n,38,0.81899999999999995
d128,o,40,-0.38100000000000001
d173,c,22,-0.11600000000000001
d173,c,29,0.014
d173,h,3,0.14399999999999999
d173,n,38,0.81299999999999994
d173,n,38,0.81399999999999995
d173,o,40,-0.38600000000000001
d183,c,22,-0.115
d183,c,27,-0.085000000000000006
d183,c,27,0.014999999999999999
d183,h,3,0.14499999999999999
d183,h,3,0.14599999999999999
d183,n,38,0.81599999999999995
d183,o,40,-0.38400000000000001
d29,c,22,-0.106
d29,c,29,0.024
d29,c,230,0.19400000000000001
d29,f,92,-0.27600000000000002
d29,h,3,0.114
d29,h,3,0.154
d29,n,38,0.82299999999999995
d29,o,40,-0.377
d29,o,40,-0.376
d46,c,10,-0.090999999999999998
d46,c,22,-0.122
d46,c,22,-0.121
d46,c,22,0.0089999999999999993
d46,c,27,-0.090999999999999998
d46,c,27,0.0089999999999999993
d46,h,3,0.058999999999999997
d46,h,3,0.13800000000000001
d46,n,38,0.80800000000000005
d46,o,40,-0.39200000000000002
d52,c,10,-0.088999999999999996
d52,c,22,-0.11799999999999999
d52,c,22,0.012
d52,c,27,-0.088999999999999996
d52,c,27,0.012
d52,h,3,0.062
d52,h,3,0.14099999999999999
d52,n,38,0.81100000000000005
d52,o,40,-0.39000000000000001
d52,o,40,-0.38900000000000001
d57,c,22,-0.11600000000000001
d57,c,29,0.014
d57,h,3,0.14399999999999999
d57,n,38,0.81299999999999994
d57,n,38,0.81399999999999995
d57,o,40,-0.38600000000000001
d80,c,22,-0.122
d80,c,27,-0.091999999999999998
d80,c,27,0.0080000000000000002
d80,c,28,0.0080000000000000002
d80,c,29,0.0080000000000000002
d80,h,3,0.13800000000000001
d80,h,3,0.13900000000000001
d80,n,38,0.80900000000000005
d80,o,40,-0.39100000000000001
d82,c,22,-0.115
d82,c,27,-0.085000000000000006
d82,c,27,0.014999999999999999
d82,c,28,0.014999999999999999
d82,c,29,0.014999999999999999
d82,h,3,0.14499999999999999
d82,h,3,0.14599999999999999
d82,n,38,0.81599999999999995
d82,o,40,-0.38400000000000001
d125,c,10,-0.088999999999999996
d125,c,22,-0.11899999999999999
d125,c,22,0.010999999999999999
d125,c,27,-0.088999999999999996
d125,c,27,0.010999999999999999
d125,c,195,-0.088999999999999996
d125,c,195,0.010999999999999999
d125,h,3,0.060999999999999999
d125,h,3,0.14099999999999999
d125,n,38,0.81100000000000005
d125,o,40,-0.38900000000000001
d152,c,22,-0.11799999999999999
d152,c,27,-0.087999999999999995
d152,c,27,0.012
d152,c,28,0.012
d152,c,29,0.012
d152,h,3,0.14199999999999999
d152,n,38,0.81200000000000006
d152,o,40,-0.38800000000000001
d169,c,22,-0.114
d169,c,22,0.316
d169,f,92,-0.28399999999999997
d169,h,3,0.14599999999999999
d169,n,38,0.81699999999999995
d169,o,40,-0.38400000000000001
d169,o,40,-0.38300000000000001
d21,c,22,-0.12
d21,c,29,0.01
d21,h,3,0.14000000000000001
d21,n,38,0.81000000000000005
d21,o,40,-0.39000000000000001
d22,c,10,0.019
d22,c,22,-0.111
d22,c,29,0.019
d22,h,3,0.069000000000000006
d22,h,3,0.14799999999999999
d22,h,3,0.14899999999999999
d22,i,95,-0.031
d22,n,38,0.81799999999999995
d22,o,40,-0.38200000000000001
d108,c,22,-0.122
d108,c,27,-0.091999999999999998
d108,c,27,0.0080000000000000002
d108,c,28,0.0080000000000000002
d108,c,29,0.0080000000000000002
d108,h,3,0.13800000000000001
d108,h,3,0.13900000000000001
d108,n,38,0.80900000000000005
d108,o,40,-0.39100000000000001
d180,c,22,-0.113
d180,c,27,-0.083000000000000004
d180,c,27,0.017000000000000001
d180,c,29,0.017000000000000001
d180,h,3,0.14699999999999999
d180,h,3,0.14799999999999999
d180,n,38,0.81799999999999995
d180,o,40,-0.38200000000000001
d1,c,22,-0.11700000000000001
d1,c,27,-0.086999999999999994
d1,c,27,0.012999999999999999
d1,c,195,-0.086999999999999994
d1,c,195,0.012999999999999999
d1,h,3,0.14199999999999999
d1,h,3,0.14299999999999999
d1,n,38,0.81200000000000006
d1,o,40,-0.38800000000000001
d12,c,22,-0.111
d12,c,27,-0.081000000000000003
d12,c,27,0.019
d12,h,1,0.34999999999999998
d12,h,3,0.14899999999999999
d12,h,3,0.14999999999999999
d12,n,32,-0.76000000000000001
d12,n,38,0.81999999999999995
d12,o,40,-0.38
d20,c,10,0.019
d20,c,19,0.44800000000000001
d20,c,22,-0.111
d20,c,29,0.019
d20,h,3,0.069000000000000006
d20,h,3,0.14899999999999999
d20,n,31,-0.48199999999999998
d20,n,38,0.81799999999999995
d20,o,40,-0.38200000000000001
d20,o,40,-0.38100000000000001
d31,c,22,-0.11799999999999999
d31,c,27,-0.087999999999999995
d31,c,27,0.012
d31,c,28,0.012
d31,c,29,0.012
d31,h,3,0.14199999999999999
d31,n,38,0.81200000000000006
d31,o,40,-0.38800000000000001
d83,c,22,-0.14799999999999999
d83,c,26,0.082000000000000003
d83,c,26,0.28199999999999997
d83,h,1,0.28199999999999997
d83,h,3,0.112
d83,n,34,-0.55700000000000005
d83,n,38,0.78300000000000003
d83,o,40,-0.41799999999999998
d115,c,10,0.108
d115,c,16,-0.191
d115,c,22,-0.122
d115,c,22,0.108
d115,h,3,0.058000000000000003
d115,h,3,0.108
d115,h,3,0.13900000000000001
d115,n,38,0.80900000000000005
d115,o,40,-0.39100000000000001
d164,c,22,-0.115
d164,c,27,-0.085000000000000006
d164,c,27,0.014999999999999999
d164,h,3,0.14499999999999999
d164,h,3,0.14599999999999999
d164,n,38,0.81599999999999995
d164,o,40,-0.38400000000000001
d165,c,22,-0.122
d165,c,27,-0.091999999999999998
d165,c,27,0.0080000000000000002
d165,c,28,0.0080000000000000002
d165,c,29,0.0080000000000000002
d165,h,3,0.13800000000000001
d165,h,3,0.13900000000000001
d165,n,38,0.80900000000000005
d165,o,40,-0.39100000000000001
d166,c,10,0.0050000000000000001
d166,c,14,0.70599999999999996
d166,c,22,-0.125
d166,c,22,0.25600000000000001
d166,c,27,-0.095000000000000001
d166,c,27,0.0050000000000000001
d166,h,3,0.055
d166,h,3,0.13500000000000001
d166,h,3,0.13600000000000001
d166,n,38,0.80600000000000005
d166,o,40,-0.39400000000000002
d166,o,49,-0.39400000000000002
d166,o,51,-0.54400000000000004
d184,c,22,-0.11799999999999999
d184,c,27,-0.087999999999999995
d184,c,27,0.012
d184,c,28,0.012
d184,c,29,0.012
d184,h,3,0.14199999999999999
d184,n,38,0.81200000000000006
d184,o,40,-0.38800000000000001
d16,c,22,-0.11799999999999999
d16,c,27,-0.087999999999999995
d16,c,27,0.012
d16,c,28,0.012
d16,c,29,0.012
d16,h,3,0.14199999999999999
d16,n,38,0.81200000000000006
d16,o,40,-0.38800000000000001
d99,c,21,-0.085999999999999993
d99,c,21,0.014
d99,c,22,-0.11600000000000001
d99,c,26,-0.085999999999999993
d99,c,27,-0.085999999999999993
d99,c,27,0.014
d99,h,3,0.114
d99,h,3,0.14299999999999999
d99,h,3,0.14399999999999999
d99,n,38,0.81299999999999994
d99,o,40,-0.38700000000000001
d102,c,14,0.56000000000000005
d102,c,22,-0.11899999999999999
d102,c,22,0.111
d102,c,29,0.010999999999999999
d102,h,3,0.14099999999999999
d102,n,38,0.81000000000000005
d102,o,40,-0.54000000000000004
d102,o,40,-0.39000000000000001
d102,o,40,-0.38900000000000001
d145,c,22,-0.128
d145,c,22,0.20200000000000001
d145,c,29,0.002
d145,h,1,0.33200000000000002
d145,h,3,0.13200000000000001
d145,n,32,-0.77900000000000003
d145,n,38,0.80100000000000005
d145,o,40,-0.39800000000000002
d161,c,22,-0.106
d161,c,27,-0.075999999999999998
d161,c,27,0.024
d161,c,195,-0.075999999999999998
d161,h,3,0.154
d161,n,38,0.82299999999999995
d161,o,40,-0.377
d161,o,40,-0.376
d170,c,22,-0.14799999999999999
d170,c,22,0.182
d170,h,1,0.28199999999999997
d170,h,3,0.112
d170,n,32,-0.41899999999999998
d170,n,32,-0.41799999999999998
d170,n,38,0.78100000000000003
d170,o,40,-0.41799999999999998
d6,c,22,-0.109
d6,c,27,-0.079000000000000001
d6,c,27,0.021000000000000001
d6,h,3,0.151
d6,n,38,0.82199999999999995
d6,o,40,-0.379
d6,o,40,-0.378
d15,c,22,-0.11799999999999999
d15,c,27,-0.087999999999999995
d15,c,27,0.012
d15,h,3,0.14099999999999999
d15,h,3,0.14199999999999999
d15,n,38,0.81100000000000005
d15,o,40,-0.38900000000000001
d69,c,10,0.016
d69,c,22,-0.114
d69,c,29,0.016
d69,h,3,0.066000000000000003
d69,h,3,0.14499999999999999
d69,n,38,0.81499999999999995
d69,o,40,-0.38500000000000001
d71,c,10,-0.088999999999999996
d71,c,22,-0.11799999999999999
d71,c,22,0.012
d71,c,27,-0.088999999999999996
d71,c,27,0.012
d71,h,3,0.062
d71,h,3,0.14099999999999999
d71,n,38,0.81100000000000005
d71,o,40,-0.39000000000000001
d71,o,40,-0.38900000000000001
d87,c,22,-0.14099999999999999
d87,c,22,-0.14000000000000001
d87,c,26,0.089999999999999997
d87,h,3,0.12
d87,n,38,0.78900000000000003
d87,o,40,-0.41099999999999998
d87,o,52,-0.040000000000000001
d95,c,22,-0.114
d95,c,27,0.016
d95,h,3,0.14599999999999999
d95,n,38,0.81699999999999995
d95,o,40,-0.38400000000000001
d95,o,40,-0.38300000000000001
d104,c,10,-0.090999999999999998
d104,c,22,-0.122
d104,c,22,-0.121
d104,c,22,0.0089999999999999993
d104,c,27,-0.090999999999999998
d104,c,27,0.0089999999999999993
d104,h,3,0.058999999999999997
d104,h,3,0.13800000000000001
d104,n,38,0.80800000000000005
d104,o,40,-0.39200000000000002
d109,c,22,-0.113
d109,c,27,-0.083000000000000004
d109,c,27,0.017000000000000001
d109,c,29,0.017000000000000001
d109,h,3,0.14699999999999999
d109,h,3,0.14799999999999999
d109,n,38,0.81799999999999995
d109,o,40,-0.38200000000000001
d177,c,22,-0.14199999999999999
d177,c,22,0.188
d177,h,1,0.28799999999999998
d177,h,3,0.11799999999999999
d177,n,32,-0.41199999999999998
d177,n,38,0.78700000000000003
d177,o,40,-0.41299999999999998
d177,o,40,-0.41199999999999998
d187,c,22,-0.126
d187,c,29,0.0040000000000000001
d187,c,194,0.0040000000000000001
d187,h,3,0.13400000000000001
d187,n,38,0.80500000000000005
d187,o,40,-0.39600000000000002
d187,o,40,-0.39500000000000002
d44,c,10,-0.095000000000000001
d44,c,22,-0.125
d44,c,22,0.0050000000000000001
d44,c,29,0.0050000000000000001
d44,h,3,0.055
d44,h,3,0.13400000000000001
d44,n,38,0.80400000000000005
d44,o,40,-0.39600000000000002
d93,c,22,-0.109
d93,c,22,-0.108
d93,c,27,-0.079000000000000001
d93,c,27,0.021000000000000001
d93,c,195,-0.079000000000000001
d93,h,3,0.152
d93,n,38,0.82199999999999995
d93,o,40,-0.378
d97,c,10,0.010999999999999999
d97,c,22,-0.16800000000000001
d97,c,22,-0.11899999999999999
d97,c,22,-0.11799999999999999
d97,c,29,0.010999999999999999
d97,h,3,0.060999999999999999
d97,h,3,0.14199999999999999
d97,n,38,0.81200000000000006
d97,o,40,-0.38800000000000001
d106,c,22,-0.11899999999999999
d106,c,22,0.26200000000000001
d106,c,27,-0.088999999999999996
d106,c,27,0.010999999999999999
d106,h,3,0.14099999999999999
d106,h,3,0.14199999999999999
d106,h,8,0.41199999999999998
d106,n,38,0.81200000000000006
d106,o,40,-0.38800000000000001
d106,o,45,-0.63800000000000001
d25,c,10,0.010999999999999999
d25,c,22,-0.11899999999999999
d25,c,22,0.26100000000000001
d25,c,29,0.010999999999999999
d25,h,3,0.060999999999999999
d25,h,3,0.14099999999999999
d25,h,8,0.41199999999999998
d25,n,38,0.81200000000000006
d25,o,40,-0.38900000000000001
d25,o,40,-0.38800000000000001
d25,o,45,-0.63800000000000001
d45,c,22,-0.114
d45,h,3,0.14599999999999999
d45,n,38,0.81699999999999995
d45,o,40,-0.38400000000000001
d45,o,40,-0.38300000000000001
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