103212
 OpenBabel05082101313D

 41 41  0  0  1  0  0  0  0  0999 V2000
   -2.8880   -1.4300   -0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    0.9888   -0.1440 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3600    0.3900    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    0.5363    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    0.5161   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308   -0.8223   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313    1.0898   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -0.7380   -1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    1.3804    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    0.0358    2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    0.7230    0.2632 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5505   -1.9215    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -0.8113    0.4147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9619    1.3398   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246   -1.2769    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145    2.0861   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    0.8830    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   -0.5573    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    1.2434   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556    0.3034   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    0.7588   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501    2.1844   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655   -1.4659   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    2.3017    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    0.9542    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    1.6611   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -0.7635    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862   -0.3128    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    0.9103    2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    1.1566    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418   -1.5261    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -2.6585   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -2.4471    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -1.2203    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208    2.4211   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190    1.1852   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313    0.9141   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016   -2.3629    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537   -0.8004    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1050   -1.0723    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729   -1.3698   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 41  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  1  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  1  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103212

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
13 0.28
23 0.15
3 0.14
41 0.4
5 0.14
6 -0.28
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 14 hydrophobe
3 3 9 10 hydrophobe
5 2 3 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001932C00000001

>  <PUBCHEM_MMFF94_ENERGY>
38.7645

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16773794822642104569
10618630 7 18335708264587056667
107287 299 17203613717670574516
10922523 26 18336268959661412415
11471102 22 16845006819149988516
11615757 297 15410888578746502977
12346177 29 18261664901310321485
12500047 106 18272925020943257533
12633257 1 17132116835871423795
12932764 1 16702299061681796313
13296908 3 18411702084382301193
13693222 15 17988639726929656277
13705890 14 18335707126399481248
13764800 53 9655579621622342983
14252887 29 18335429009760246345
14289901 80 18272365412305743489
15219456 202 18272932721587601532
15375358 24 18201711843388179149
15527383 91 14116975504282845238
19107657 162 18333452066684701475
20279233 1 18131632275073948733
20645477 70 17988357074952578423
21730867 7 17917993897142369148
22169311 21 18411413999408788925
2255824 54 16371301016140915996
22646028 28 17822013129149528179
23402539 116 17530964662125786300
23402655 69 15357695245544851773
23557571 272 18040989652945239205
23559900 14 18338231570779509488
23598291 2 17313682485390250261
3060560 45 15140973846047627634
3248919 1 16487258755254083325
74978 22 16950574302134902025
81228 2 18056768632868167505
9882013 296 17845652684938874543

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
7.87
1.68
1.43
5.48
0.37
0.08
1.78
0.95
0.15
-0.05
-0.78
0.12
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
594.982

>  <PUBCHEM_SHAPE_VOLUME>
185.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
