9992755
  -OEChem-04192417523D

 35 36  0     0  0  0  0  0  0999 V2000
    0.9558    0.1421   -1.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484   -1.5010    0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647   -0.2491    1.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -2.0221   -1.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.5746    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    2.4763   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    1.4841    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    1.2248   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172    1.6884   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    0.2985    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    1.1026    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745    0.6807   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -0.7093    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -0.5183    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -0.1569    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -1.1984   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   -1.0715   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -2.7014    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -1.5441    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    2.5613    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    3.5519    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    2.5508   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    3.3472   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    2.6176   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.1409    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    1.9267    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428    0.8351   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   -1.6145    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -2.1851   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141   -1.5379    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3046   -1.7828    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -2.3186    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -3.2136    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -3.3721    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -2.5162    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9992755

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.08
16 -0.14
17 0.71
18 0.28
19 0.28
2 -0.36
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
4 -0.57
5 0.14
6 0.14
7 -0.14
8 -0.06
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 1 8 11 15 16 17 rings
6 7 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00987A3300000001

> <PUBCHEM_MMFF94_ENERGY>
64.7334

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17970638608475027604
12363563 72 18261684734883751451
12553582 1 18269015170543240837
12633257 1 18409739434514786761
128993 33 9583228397349180997
13083527 12 18339921644378450709
14178342 30 18129114337337518865
14251705 54 18341905120690031487
14848160 33 18265341783957566387
15099037 37 18341045233692874480
15352361 1 18408038524275670259
15375358 24 18198900323167577349
17834072 14 18411413990623792445
18186145 218 12252195064427446484
20261772 1 17988637532312430358
20603629 256 16271083688370984718
20626108 58 18187639245187104896
20645477 70 18194966477375530383
21069387 34 17530967994419014850
21202864 24 17631716271343780902
21682296 61 17057525817494913198
23402539 116 18337663135741186705
23419403 2 18191559008435606980
23557571 272 18343019943749493953
23559900 14 18335972104549869736
24859131 72 18268703927295667322
26918003 58 18341888563422397609
3286 77 18041558147722122951
392239 28 16701725155393462410
5104073 3 18413109480624978577
568465 68 17846491509405972936
7064713 232 17418102056740193331
76465 3 18335416915443596355
81228 2 17978246970930638536
9709674 26 18199469861521488637

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
8.48
2.76
1.23
1.49
0.13
-0.25
-5.93
2.31
-1.42
0
0.58
-0.44
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.919

> <PUBCHEM_SHAPE_VOLUME>
206.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$