3020401
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -2.6734    1.0886   -1.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -0.1894    0.3281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3547    1.1239   -0.4835 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4044   -0.2691    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089   -0.2088    1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -1.4049   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    2.4236    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -0.1049   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -0.0403   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -2.4198   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.1249   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   -0.1239    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    1.1820   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -1.2376    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    0.5034    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561   -1.1235    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   -0.1628    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.6226    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103   -1.4384   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    2.5205    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578    3.2793   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    2.5214    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -0.0511   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    1.2491   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -3.2118   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -2.4947    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    0.1889   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    1.0411   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.7268   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575    0.8013    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.9556    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -0.2826    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 24  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  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3 13  1  6  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3020401

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
10
83
22
5
60
79
70
86
47
85
12
41
37
35
75
26
88
27
72
36
43
76
17
29
58
82
46
8
80
50
15
68
77
62
24
42
52
7
66
44
73
3
45
51
87
11
2
38
25
6
67
53
33
64
59
56
84
13
69
21
31
19
14
1
81
61
63
74
65
9
40
30
32
48
16
28
54
71
55
18
20
34
39
4
23
57
78
49

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.3
11 0.14
12 0.14
19 0.15
2 0.14
23 0.15
24 0.4
25 0.15
26 0.15
3 0.28
4 0.14
6 -0.29
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 5 hydrophobe
3 9 11 12 hydrophobe
4 2 4 6 8 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>
002E167100000016

>  <PUBCHEM_MMFF94_ENERGY>
28.8715

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.481

>  <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18124316270404496013
12138202 97 18337386050368921463
12423570 1 12871449436686539283
12716758 59 18271523087799131522
12932741 1 17704069595127806970
12932764 1 18410579496159014090
13024252 1 17022626394409329787
15669948 3 18335139795500355286
15775835 57 17458631077499795148
16945 1 18341613693989200768
18534176 82 18344144786878136326
19837323 101 18198063573391411177
20279233 1 18059850650043960382
20645477 56 18341615876191497632
20711985 344 18341882026624708419
21061003 4 16845295011550664882
21524375 3 17827349986702727901
228727 97 17967811699376028314
23402539 116 18198317616369706981
23419403 2 17199357602975619563
23557571 272 18271518818786372736
23598294 1 18408324414441980994
2748010 2 18127113397905047337
3248919 1 17095235943490175186
369184 2 16298107579283466992
8030462 33 17749388204534091010
81228 2 18413389864711299635

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.36
1.97
1.29
5.78
0.15
0.24
-0.46
-0.64
-2.29
-0.33
0.24
0.02
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
451.722

>  <PUBCHEM_SHAPE_VOLUME>
151.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
