235414
 OpenBabel05082101313D

 45 45  0  0  0  0  0  0  0  0999 V2000
   -1.8671   -0.5117   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231    0.3919   -0.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    0.3184   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -0.4643    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    1.8373   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710   -1.7229    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    2.3402    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -1.3712    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    2.1982   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -2.5574    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    2.7155   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -3.1784   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    1.9427    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -2.2324   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    1.4600    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -1.5776   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642    0.4117    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347   -0.0338   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586    0.1039   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -0.7715    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206    0.1641    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655    2.3265   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    2.1559   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -2.2630   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305   -2.3911    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    3.4019    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    1.8213    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -0.9322    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -0.5972    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036    1.1550   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    2.7588   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -3.3376    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -2.2360    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    2.6778   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    3.7750    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -3.6660   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -3.9835   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544    2.6067    1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    1.0914    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -1.4632   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -2.8269   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114    2.3152    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    1.0293    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -1.1726   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -2.3091   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
235414

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
15 0.06
16 0.28
17 0.66
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000397960000004A

>  <PUBCHEM_MMFF94_ENERGY>
17.5212

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18049706439380196796
12670545 2 18410288073832610053
1420 336 18267871759970115542
14251711 518 18410005546361856782
14251740 79 15519019281118853500
14251745 187 17621313971779049864
14931854 50 18122339348413314262
17492 54 18333740112850527180
20645476 183 17972621023581994341
20905425 154 17693377050273709686
21249577 28 18410854317746216272
21634736 98 18339368577667121124
23557571 272 17701527635850670562
2803657 2 18336249228650284614
2897 32 18337110197483353772
3524813 1 16746762496229112766
4409770 3 15383597179653385591
44154327 71 18339923701915627339
6438718 38 18130232652696048542
7064713 232 17984694524527382208
7832392 63 18339358694725703374
90525 40 18269558238750105605

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.32
4.06
1.22
0.38
0.73
-0.04
-1.34
0.42
0.18
0.06
-0.14
0.25
-1.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
637.086

>  <PUBCHEM_SHAPE_VOLUME>
207.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
