5702619
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.9854   -1.3802    1.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    1.0956    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282    0.0613   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    1.6788    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.4979    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    0.6023    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -0.3770   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   -0.1796   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986    0.6502   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598   -1.5017   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -0.1518    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    1.9113    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    0.6337    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -0.7739   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    0.5251   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    2.3867    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    2.2380   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727   -0.9837    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    0.3192    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -0.2437    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -1.3715   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -0.3988   -2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778   -1.0020   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742    0.7554   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    1.5206   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -1.0374   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -1.8884   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -2.3493   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    0.6732    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -0.0440    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704   -2.0958    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5702619

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.28
20 0.15
25 0.15
31 0.4
4 0.14
6 -0.29
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 10 hydrophobe
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005703DB00000019

>  <PUBCHEM_MMFF94_ENERGY>
2.772

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
114248 4 17022626373235108798
11543360 7 16370732521759190366
124424 183 18272366456420821541
12932764 1 15502921004879331189
14251710 61 18409732833471916350
14252887 29 18202274802300475514
15501527 24 13262686966965115027
17041 49 16845574244375137984
17834074 16 18186521011902413178
18342897 55 11602536515948647592
19766037 51 18260270750019213952
20281407 28 17895188917764642665
20281475 54 18131626816196869908
20325693 3 16950280676980528447
20339313 130 18334575771868894388
20432913 95 18131064931300528566
20645477 70 18269538550836162628
20711983 138 18334294292739348785
20871999 31 15936404559589097151
21061003 4 18341891887568816269
22485316 2 18201430389806969308
22926399 37 11458424635187468351
23382010 3 13840273606264378236
23402539 116 14201391669362807846
23402655 69 14056990590619780606
23557571 272 17895453878988402196
23590187 39 18260271853915765802
328317 168 11386376949723403790
351380 180 12679459768348596051
528716 315 14996281431462389417
53428517 29 14908177538921926082
548570 60 10879993549251517706
59345606 63 17131834265471947574

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.68
1.44
1.18
3.86
0.17
0.13
-4.5
1
1.08
0.07
-1.15
-0.24
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.481

>  <PUBCHEM_SHAPE_VOLUME>
142

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
