6430188
 OpenBabel05082101313D

 41 40  0  0  0  0  0  0  0  0999 V2000
    8.1056    0.5265   -0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -0.0886   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -0.8882    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361   -0.4659    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -0.5268   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    0.3900   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503    0.7917   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    0.1608   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -0.2773   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -1.2871    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    1.2285    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    0.0664    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -1.1758   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7709    0.6059    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0608    0.9398    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -0.2419   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    0.9805   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -1.9593    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -0.7185    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -0.3277    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -1.5265    0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892    0.5501   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -0.7581   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    0.2437   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    1.4524    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    1.4197    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226    1.4466   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955   -0.4730   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2740   -0.4772    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456    0.2224   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -0.8920   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -1.9842    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0327    1.8475    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7598    1.8924   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895   -0.9784    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486    0.1941    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -1.8080    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5508   -0.0401    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4612    1.3872    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2790    0.0062    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9105    2.0230    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  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 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  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 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6430188

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.29
12 0.06
13 -0.29
15 0.45
32 0.15
37 0.15
41 0.06
5 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 14 hydrophobe
5 7 8 9 11 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00621DEC00000009

>  <PUBCHEM_MMFF94_ENERGY>
3.5763

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603866697962427107
10354089 29 17313103042709618678
106641 1 17748831826265624777
10730089 173 17775286041385697753
12091667 2 18201999962816563759
12596602 18 15864341407336415841
12714333 28 17418091022599568030
13073987 5 16588576505206119072
13177829 20 15502381140090016157
13288520 33 10015865392583271359
13533116 47 18200306620447148418
13668630 136 10447923975733657505
13964095 4 14405186153918758881
14123256 10 11455891364433628812
14251752 14 15195286391854514275
14251764 18 18114177549030638123
14251764 46 17240482507392515601
14729087 3 18272647948028567489
15048467 5 18412824685474607658
15183329 4 15338839746478710603
15501527 16 18259980474675710383
155225 1 18201440243353964409
15690457 1 11674882208108941905
15716309 27 12324241667844218554
15778101 99 18413107286028571199
17834072 8 14261628431038678099
17834076 25 18413668015214563358
18006028 8 8430314636879955763
20281389 69 18186515493175347316
20526848 3 18341896277352531337
20621476 66 18412546521901864510
20621476 8 18342740693982541300
20645477 56 18409442588272292127
20735858 18 14851605474965178123
21095086 128 12612748000710013624
21095123 145 18201163251958977051
21130983 4 18407477765077186572
220451 1 17749100115603455754
22224240 67 15791451534682990929
23402539 116 18270954743720266542
23559900 14 12103260742847119759
246663 6 12179844987738493920
328311 84 16950559940154862698
33532 11 11458692903699316056
4325135 7 10952053355540520392
57583515 80 13973966514803568991
59682541 35 16877949360092059497
59682541 52 17346331367240020342
5969126 39 9943530687356107091
8209 1 13254796841348549392

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
23.85
1.17
0.88
13.21
0.08
0.06
-11.69
-3.1
-0.73
-0.07
-0.74
-0.02
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
549.608

>  <PUBCHEM_SHAPE_VOLUME>
192.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
