102611
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
    2.9344   -0.8117    0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -0.9104   -0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    0.2199   -0.0402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0857    0.3694   -0.1993 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2418   -1.0247   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    1.3353    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    0.8764   -1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    1.5360    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    0.2370    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -0.3760    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973   -1.6785    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    0.2272   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.1454   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -1.7719   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832   -0.9686   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    0.9581    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    2.3141    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    1.8940   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    0.8526   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    0.2344   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    2.0641   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510    2.2120    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -1.2348    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -0.2392    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -1.5405    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -2.0878    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.4193   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338    0.1599   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    1.2830   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -0.3374   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  1  0  0  0
  4  2  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102611

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.3
10 -0.28
11 0.14
12 0.14
13 0.1
14 0.1
15 0.1
2 -0.68
23 0.4
24 0.15
3 -0.05
4 0.38
5 -0.05
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 2 donor
3 10 11 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000190D300000054

>  <PUBCHEM_MMFF94_ENERGY>
24.0964

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.307

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16845572028124338708
10857977 72 17489868215455415544
11769659 78 18334290968086430602
12382932 28 14979964674579551743
12932764 1 17603871091360724865
13705890 14 17676769854928125770
14115302 16 18335991917317862869
14128692 85 18334303084083573532
14350558 41 18335989756516874159
14817 1 11897540189034550293
14993402 34 17968388896136825742
16945 1 18336266726041132456
17834072 14 18200296784655068129
18175812 5 16702019725698928408
18522851 268 17822569525083186799
201361 129 11887688259473820060
20201158 50 18412260632094724223
20361792 2 18131070471839956517
20653085 51 16298110873771536885
20671657 53 18186806863698536452
21061003 4 15769777935590447968
22802520 49 15357992169360897821
232386 152 18201450172225868117
23380061 330 17632577162645548255
23557571 272 17678721561646627949
305870 269 9871477495258457444
42627469 27 12107785190050078996
5084963 1 18041563641064259667
549884 4 14923939089450536885
57812782 119 18341324543847844859
75552 356 18272654506575295745
81228 2 17630627625572158345

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.45
1.5
1.24
0.05
0
0.43
-2.82
0.12
0.34
-0.28
0.19
0.26
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
454.263

>  <PUBCHEM_SHAPE_VOLUME>
144.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
