4089382
  -OEChem-05052415553D

 60 64  0     0  0  0  0  0  0999 V2000
    3.3836   -1.0386   -1.7498 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423    0.8933   -0.9535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    0.6942   -0.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -3.4548    0.6725 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   -0.4806   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -0.4352   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -0.6278   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -0.9248   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -1.2541   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -1.3714   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -1.5179    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -2.2081   -2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    1.3848   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   -0.7748   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -0.9261    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    2.7995   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910   -0.1726    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117   -2.0839   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665   -2.7021    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -2.8409    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.4359    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503   -1.7182   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3846    0.2141    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2737    1.0060    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2229   -1.1483   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054   -0.5853    2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260   -2.4965    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    3.5056   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    3.4787    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -1.7471    2.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7452    0.8233    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    4.8763    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384    4.8495    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    5.5481    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817    0.6164   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955   -0.7693   -2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -2.3165   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -2.1124   -3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -3.1121   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -2.3633   -3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    0.2560   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    0.7373    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2138   -2.6765   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -3.2399    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -3.4861    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    1.0850    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8678   -2.7769   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3878    2.0676    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0800   -1.7737   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -0.0011    3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231   -3.4015    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599    3.0132   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    2.9624    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733   -2.0683    3.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8193    1.6717    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5111    0.0999    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9699    1.1730   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    5.4211   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    5.3728    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131    6.6154    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 14 41  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 28  2  0  0  0  0
 16 29  1  0  0  0  0
 17 26  1  0  0  0  0
 17 42  1  0  0  0  0
 18 27  2  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 31  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 30  2  0  0  0  0
 26 50  1  0  0  0  0
 27 30  1  0  0  0  0
 27 51  1  0  0  0  0
 28 32  1  0  0  0  0
 28 52  1  0  0  0  0
 29 33  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 34  2  0  0  0  0
 32 58  1  0  0  0  0
 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4089382

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
103
15
222
146
32
184
178
177
227
159
90
231
104
31
50
18
115
130
140
14
86
226
2
214
99
9
10
181
25
213
59
80
61
87
95
148
172
36
34
216
110
68
193
49
77
156
211
76
88
223
113
62
107
230
26
84
220
66
69
44
96
132
215
160
183
224
75
37
114
139
118
161
219
63
7
199
4
209
192
27
144
64
23
204
42
194
100
149
217
135
70
17
28
233
20
73
221
157
112
81
3
176
53
228
38
79
200
164
202
40
48
94
54
154
106
126
147
232
129
89
123
171
158
152
188
22
141
108
52
137
98
74
124
21
58
105
185
35
173
41
168
116
29
60
5
145
85
127
12
155
111
175
93
71
55
136
131
234
109
198
46
97
182
83
56
201
117
72
210
190
125
39
189
229
205
33
170
121
16
134
128
57
82
91
30
150
163
196
45
119
122
92
225
8
206
67
65
120
153
101
11
133
43
19
207
208
102
24
162
203
143
13
142
187
218
186
47
166
6
138
197
51
78
169
212
174
179
167
195
151
191
165
180

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.84
12 0.37
13 0.62
14 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.62
20 0.16
21 -0.15
22 -0.15
23 -0.14
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.62
30 -0.15
31 0.14
32 -0.15
33 -0.15
34 -0.15
37 0.15
4 -0.62
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.51
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
58 0.15
59 0.15
6 0.41
60 0.15
7 0.31
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
3 1 2 6 cation
3 2 3 13 cation
6 15 21 22 23 24 25 rings
6 16 28 29 32 33 34 rings
6 2 3 6 7 9 13 rings
6 4 10 11 14 19 20 rings
6 8 17 18 26 27 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
003E662600000001

> <PUBCHEM_MMFF94_ENERGY>
125.4607

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18122908896149248863
10074138 170 18049420571337803576
10439779 11 18411702071639908811
10653451 467 18200580398372972688
10721379 63 17605295036993232068
10985338 15 8790304592400922222
11136131 41 18050001392155024672
11456790 92 18260275118765943081
12107183 9 18410287047329859409
12549972 3 17607258828504233315
12788726 201 18262536805641712038
13008946 113 18044377351745804052
13560911 43 18409735045881416241
13782708 43 17967816098003223315
13785724 45 18412265043326804752
14028597 1 17968657095137652754
14068700 675 18273220776897834961
14400156 260 18120672231689318017
14466204 15 18410295774777302931
14705955 166 17845363363584416450
14725015 67 18336259073032338297
15131766 46 16341703306505653730
15183329 4 18334022678949761455
15420108 30 17626940126040200252
19301679 30 18193835947415711370
20642791 105 18042680594565333476
21133665 82 17546740708956466724
21223535 225 18269546166684045421
21703447 108 17688317106543270210
21814621 53 16008757913258968997
22223350 30 17751651072405080723
22899556 56 17838882747787850890
23559900 14 18341054129045073507
24771293 8 18130790044487080728
25223398 141 17458894943295404205
3004659 81 18113911455018039542
3103668 31 18190463745079327653
3411729 13 18194401332625794604
345986 75 17823679911895230250
4144715 1 17972040507423153651
5104073 3 18193287501545315019
57527293 21 17844504748452050686
58260988 647 14563086962864829714
6004065 56 18342174496823380495
6086070 43 18335427910766012099
6371009 1 18342178860879145505
6371380 46 18334013908890053071
653340 110 18051979121514701384
79837 15 17834955270578560344
9981440 41 17400082968448567888

> <PUBCHEM_SHAPE_MULTIPOLES>
679.78
19
5.83
1.47
24.37
11.24
0.13
-11.9
-5.5
-3.73
-0.82
-3.42
-1.06
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1509.178

> <PUBCHEM_SHAPE_VOLUME>
357.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$