12788231
 OpenBabel05082101313D

 60 61  0  0  1  0  0  0  0  0999 V2000
    2.0485    1.7759   -1.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -2.1269   -1.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    0.0822    0.5244 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0472    0.5834   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    1.1982    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    1.9290   -1.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1982    2.5570    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    2.9950   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -2.4944    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144   -0.6046    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451   -1.4901   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -1.8148    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802   -1.6726   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299   -0.8058   -1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -0.1524    1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -2.2884   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -3.6350   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -3.1522    1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -0.7681    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    0.2263   -1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    1.2930   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930    2.3049   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623    3.3520    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965    2.7086    1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -0.7201    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -0.1296   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385    0.7062   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933    0.9029    2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3338    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    2.2479   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    3.3087    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    2.5355    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    3.2103   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    3.9276   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.7538    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.0101   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -0.3033   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465   -1.5419   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    0.6613    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -3.1138   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -4.1102   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -3.3059   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -4.4391   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -2.4065    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -3.6822    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   -3.8720    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333   -0.4098    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975   -0.2804   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    0.6990   -2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    2.6430   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    0.8209    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    1.8053   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223    2.8103   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7564    1.7862   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -2.8675   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6842    4.0435    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    3.9440    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249    1.9938    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    2.2012    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3497    3.4815    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 50  1  0  0  0  0
  2 13  1  0  0  0  0
  2 55  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  1  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  6  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12788231

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 -0.14
12 -0.14
13 0.08
15 -0.15
16 -0.15
19 -0.15
2 -0.53
3 0.14
39 0.15
40 0.15
47 0.15
50 0.4
55 0.45
6 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 24 hydrophobe
3 9 17 18 hydrophobe
6 10 12 13 15 16 19 rings
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00C3220700000054

>  <PUBCHEM_MMFF94_ENERGY>
65.7774

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

>  <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18189890010535858548
10937287 8 18339353085767271237
11059048 146 18340216257708209869
11578080 2 18190767321899162526
12107183 9 18189873384823354418
12173636 292 18265605670616211583
12633257 1 17822273700594275388
13590594 115 17115226963174791811
14251764 38 18193267714267179684
14289585 56 17261340006479979425
14289901 80 17316469915066065962
14848178 96 18339071606189995397
14955137 171 17321254620123988715
15163728 17 18261684769607486822
17980427 23 18054758781573177234
21458453 9 18044688410915575529
22182937 141 18261110811647630159
235170 7 16343415228112897869
23557571 272 17897452923791675607
23559900 14 18412256251697873234
46194498 28 14906174289219452033
469060 322 16298670590062736787
474 4 18263919956614297389
57527585 21 18123743420730903973
5895379 119 18191017018502773708
633830 44 18269264665530998047

>  <PUBCHEM_SHAPE_MULTIPOLES>
482.17
10.07
4.73
1.69
5.51
0
-0.18
11.75
0.28
3.56
-0.57
0.28
0.23
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
979.051

>  <PUBCHEM_SHAPE_VOLUME>
279.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
