13993176
  -OEChem-03252301223D

 40 42  0     1  0  0  0  0  0999 V2000
    1.0963   -1.8812    0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -1.5122   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -1.8191   -1.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    2.4978   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535   -2.0063   -0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    0.3909    0.9007 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6448   -0.5078    0.0619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8283   -0.5430    0.5084 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0492    0.1830    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    0.7207    0.4047 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2691    1.8978    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.2893    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.0207    2.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    1.5569   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819   -2.1065   -0.4421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5992    2.7685   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533    2.3990   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    0.0519    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -1.2755   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1936    0.4953    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.2280   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752   -0.9539    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.7159    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    0.6130   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    1.3419    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    2.5020    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    2.1487    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -1.3754   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796   -1.6798    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468   -1.0928    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    0.5135    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    0.2194    2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    1.9500   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    0.9340   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -3.1697   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    3.3966    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    3.3975   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    1.4699    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1001   -0.0960    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -2.6036   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 40  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13993176

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
46
16
55
6
1
15
56
10
48
26
28
70
38
5
24
3
44
71
36
39
76
42
21
7
51
54
67
75
37
14
63
45
64
31
77
32
72
69
9
22
41
66
17
60
23
18
19
20
35
43
4
65
40
30
53
74
49
73
8
59
33
12
50
57
13
58
62
34
29
11
52
27
25
47
61
68

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.14
11 0.06
15 0.56
16 0.06
17 0.45
18 -0.12
19 0.71
2 -0.43
20 -0.3
3 -0.68
38 0.15
39 0.15
4 -0.57
40 0.4
5 -0.57
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
5 2 8 10 18 19 rings
6 1 6 7 9 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00D584D800000002

> <PUBCHEM_MMFF94_ENERGY>
58.5725

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.559

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18192991749400518315
116883 192 18337662032341183093
12054548 360 18338801091943099686
12553582 1 18260541195662626059
12716301 132 17831557809059187800
13140716 1 18336545048480115257
14181834 199 17969216913943798981
14817 1 7911575375949107128
15881359 60 17835476696028235821
16945 1 18270098141924919121
17357779 13 18265594529660573317
17492 54 18043260243593818004
19141452 34 18272932674844166643
19591789 44 17330837924821765233
19868273 325 18188486865657145109
20559304 39 18198057186896042985
20645477 70 18044364162005829655
20691752 17 18040997371064286275
21501502 16 18340491174501071467
21524375 3 17394445140381754616
22721475 48 18412544288529420152
22802520 49 17908138785528259580
2334 1 18048314745369194921
23402539 116 18261945272296054402
23419403 2 17628324136164286178
23557571 272 18267591200190840614
23559900 14 18060128869161115529
2748010 2 18121768439964867125
298252 57 17614569567570459208
3060560 45 17907293608683666428
3286 77 17488730289682335739
6992083 37 18270976639241969625
7364860 26 18269555116372340992
81228 2 18119541929039790936

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
5.69
2.87
1.39
3.26
1.12
-0.31
-2.81
-0.3
-0.47
1.28
-0.75
0.12
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.568

> <PUBCHEM_SHAPE_VOLUME>
210.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$