86426
 OpenBabel05082101313D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -3.6476    1.1721    1.1029 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    0.6806   -1.5433 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881    0.8206    2.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    2.1817    1.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    1.9734   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    0.1127   -2.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    1.0756   -3.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    1.4186    2.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959   -0.5775    1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -1.7776   -0.3061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -1.4493    1.3475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997    0.7255   -1.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.9114   -1.9254 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    1.1735    0.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.1586   -0.4384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.4522   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -0.2772    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211   -2.3439    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780    1.6576   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -2.4923   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -3.7338    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230    3.1604   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -3.8009   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -4.4313    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    0.9238   -2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876    0.7382   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    0.9928    1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    0.0090    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    0.4107    1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585    2.0110    2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317   -0.9716   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270    1.2611   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5634    1.1875   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -1.9830   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522   -4.2147    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267    0.5644   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597    3.6633   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940    3.5608    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514    3.4295   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -4.4011   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -5.4891    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773    0.8408   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    0.2780    2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117    2.8953    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    2.3305    3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    1.2798    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751   -0.1060   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -1.7271   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5715   -1.4187    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  7 25  2  0  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  9 28  1  0  0  0  0
  9 31  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 25  1  0  0  0  0
 12 36  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 42  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  2  0  0  0  0
 15 26  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
 21 35  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86426

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
117
138
151
154
162
94
140
23
34
153
12
104
87
96
37
85
4
22
89
171
100
54
156
24
45
83
150
99
159
139
123
38
84
91
86
124
70
161
114
143
5
19
62
69
59
137
144
33
61
146
15
121
131
118
148
135
105
113
157
66
166
25
145
128
56
72
155
111
98
136
103
126
165
47
132
17
48
107
26
82
167
64
90
68
110
175
164
65
102
93
127
16
3
78
18
172
8
141
119
101
67
152
32
115
39
158
106
116
44
142
28
42
80
170
112
168
108
40
149
147
97
73
57
134
52
79
92
35
173
49
174
13
20
41
9
60
129
51
21
76
75
31
63
95
125
71
58
133
43
169
109
30
163
10
160
81
6
2
77
36
53
11
120
122
55
27
130
46
74
50
88
14
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 1.26
10 0.33
11 -0.57
12 -0.79
13 -0.55
14 -0.62
15 -0.62
16 -0.21
17 0.16
18 0.14
19 0.11
2 1.5
20 -0.18
21 -0.11
23 -0.15
24 -0.15
25 0.87
26 0.74
27 0.39
28 0.39
29 -0.15
3 -0.65
30 0.28
31 0.28
34 0.15
35 0.15
36 0.42
4 -0.65
40 0.15
41 0.15
42 0.37
43 0.15
5 -0.65
6 -0.65
7 -0.57
8 -0.36
9 -0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 12 donor
1 13 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
3 10 11 18 cation
5 10 11 16 17 18 rings
6 10 18 20 21 23 24 rings
6 14 15 26 27 28 29 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0001519A00000075

>  <PUBCHEM_MMFF94_ENERGY>
78.9325

>  <PUBCHEM_FEATURE_SELFOVERLAP>
61.105

>  <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15721343229317745221
10928967 22 17385713725894426618
11370993 144 18272927246242803498
11552529 35 18124869316585624862
11582403 64 17917141681479231565
11725454 13 17917428675473294501
12403259 327 18201722889806362858
12422481 6 18041282041444021586
12539773 59 17968374662488470067
12553582 1 16298375890502160376
12633257 1 17559126586207377618
12788726 201 17756731958565626595
13726171 33 17554365713807807160
13947920 24 11963392968663791470
15064986 96 18044095640392060483
15537594 2 16950278478062644424
16110190 28 18041003951423578606
20554085 129 18269840822540859981
23419403 2 17469309345713711477
23598288 3 17968385649056971757
238918 7 17679572338559123877
35225 105 18269840968179020275
4017518 198 18336824182779745366
508706 21 18412831304304879318

>  <PUBCHEM_SHAPE_MULTIPOLES>
574.69
10.27
4.08
2.7
12.7
5.32
1.12
-3.49
-3.68
-5.05
-0.49
0.66
-1.46
0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1203.224

>  <PUBCHEM_SHAPE_VOLUME>
325.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
