3085846
 OpenBabel05082101313D

 40 40  0  0  0  0  0  0  0  0999 V2000
   -2.4545   -1.5143    0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    0.7391   -0.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    0.7730   -0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    1.0271    2.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -0.4100   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -0.0923   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    0.3242    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -0.2240   -1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    0.6179    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.4904   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    0.0696   -1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972   -2.6656   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    1.8654   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    0.0511   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -3.7804    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732    3.0248   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557   -1.4275   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.1315    3.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -0.7053   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    0.4038    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -0.5442   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124   -0.0163   -2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -2.4910    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -2.9813   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720    2.1811   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    1.6200   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    0.3784   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    0.3011   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -4.0104    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   -3.4807    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -4.6878    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449    3.2788    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352    2.7600   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    3.9081   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -1.9726   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290   -1.6143    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -1.8735   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    0.1582    3.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    1.8897    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    1.4696    4.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3085846

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.08
11 -0.15
12 0.28
13 0.28
14 0.28
18 0.28
2 -0.56
20 0.15
21 0.15
22 0.15
3 -0.36
4 -0.36
5 0.7
6 -0.14
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
002F161600000015

>  <PUBCHEM_MMFF94_ENERGY>
64.1479

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.415

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 18116165539737871772
11582403 64 16332649841193572609
124424 183 17917709063553909460
12500047 106 18408604729972473182
12507560 18 17986106305846758074
12633257 1 16841949244828327251
12714826 92 18127992968668815286
12716301 132 18410282615034359961
13132413 78 16683432219822947541
13294875 104 17767657496425627233
13464514 151 17771063783332673125
14817 1 11909796290434899407
16752209 62 18042386067610076407
16945 1 18262502810416310503
19049666 15 18201993360992588602
19784866 135 18262246628434103667
21061003 4 17202223977753998446
21524375 3 18126555735631517213
21618674 53 17458352926537725092
22112679 90 17241303859552806528
23402539 116 18410007758955674263
23493267 7 18411700963242947044
23526113 38 17989211429826363230
23557571 272 18047737476137551749
23559900 14 18266735968684973212
23598291 2 16951390058031590073
23598294 1 18113893862625902417
25 1 17773315634802003973
2748010 2 17416671634750750568
298252 57 17896611595564066849
31174 14 17128744801017541595
3286 77 17202210814064397047
568465 68 17702401713039893734
57210444 14 18267024964202407079
6049 1 18058444481534670585
621550 5 17840612583587369571
81228 2 18195231438171397767

>  <PUBCHEM_SHAPE_MULTIPOLES>
346.95
6.21
3.06
1.99
3.5
2.78
-1.91
-1.36
2.4
-4.44
-0.58
0.97
-0.84
1.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
696.251

>  <PUBCHEM_SHAPE_VOLUME>
204.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
