1715134
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -2.8022   -1.5438   -0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408   -1.4585   -0.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    0.2652    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    1.2633   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    0.6725   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    0.8729    0.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0885   -0.2238   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -0.5514   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    1.8640   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -0.3183    1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    0.2188   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -1.0608    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -0.7346   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.2157    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    2.2557    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    1.3561   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    0.6703   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    1.7058   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373    0.8867    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -0.6123   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801   -1.2835    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313    1.8512   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    2.8833    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029    1.6336    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463    0.6706    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -0.8060    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726   -0.9346    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616    0.2269   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6826    1.2209   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003   -0.4777   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122   -1.9362    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -1.0780    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1715134

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
23
41
58
34
7
55
44
54
5
27
60
25
43
32
14
46
16
4
62
61
2
39
59
45
24
17
38
15
36
47
3
53
63
19
11
56
6
51
26
20
35
48
18
40
9
10
31
13
37
12
33
49
22
57
8
52
30
21
28
42
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
12 0.45
2 -0.57
31 0.4
32 0.06
7 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 9 hydrophobe
3 7 10 11 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
001A2BBE00000017

>  <PUBCHEM_MMFF94_ENERGY>
20.3729

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18130227167701337297
13296908 3 18040998474849782329
14144814 61 17917998312426823801
14251710 61 18333739013196637098
14251717 144 18413385436647717374
14325111 11 18409445929408630149
177051 138 18201434770573260918
17834072 8 18187638064661786549
17834074 16 18334012795934172378
18186145 218 16950278524753688829
19422 9 18272936054545370851
200 152 18131343103510536301
20201158 50 18408886200454015986
20279233 1 17895191146989838913
20281475 54 18343022232893293713
20325693 3 16153713102960143283
20645477 70 18410005541956171910
20671657 53 18335987463415697268
20871998 22 18129388090490422054
21501925 9 18341604906950375872
22485316 2 18411978095907507677
23402539 116 16558740192931619005
23532345 12 17988928825362892040
23557571 272 17386272260125686468
3248919 1 17275394222009367613
581208 293 18337103574923377736

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.96
1.58
0.91
0.12
0.12
0.24
-2.75
-0.55
1.64
-0.13
-0.78
-0.09
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.873

>  <PUBCHEM_SHAPE_VOLUME>
149.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
