55975050
  -OEChem-05092410223D

 50 53  0     0  0  0  0  0  0999 V2000
   -1.8192    0.9841   -1.8043 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    1.4085   -1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -3.9024   -1.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -2.7370    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -0.7561    2.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.0680    0.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    2.4641    0.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    2.7617   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    1.7343   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562    2.7186   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   -1.2351   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -1.5788    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    1.8049   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -0.2005    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -2.9484   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -2.3754    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -1.1678    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -2.5610   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516   -3.9685   -1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -3.9702   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.9873    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -1.3835    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577    1.5439   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    2.3239    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696    1.2237   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403    1.3093   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    2.8883    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558    1.8795    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155    2.6590    1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    2.5641    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    3.7713   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    0.7204   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286    1.9119   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    2.9039   -2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    3.4926   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -2.2400   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -1.1065   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   -0.3372   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318   -0.3236    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -3.0392   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -4.8900   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -3.1185   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -4.0725   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   -4.7954    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -0.2127    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.9214    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.7011   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    3.4986    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269    1.7102    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883    3.0941    2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  2  0  0  0  0
  6 25  2  0  0  0  0
  7 13  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 21  1  0  0  0  0
 14 25  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55975050

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 0.28
11 0.06
12 0.09
13 0.2
14 0.06
15 0.08
16 0.08
17 0.42
18 -0.15
19 0.28
2 -0.43
20 0.28
21 -0.15
22 -0.15
23 0.04
24 0.23
25 0.66
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
4 -0.36
40 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
6 -0.57
7 -0.57
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 1 7 13 23 24 rings
6 12 15 16 18 21 22 rings
6 23 24 26 27 28 29 rings
6 3 4 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03561C8A00000001

> <PUBCHEM_MMFF94_ENERGY>
63.0904

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.788

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17325769674470860837
10816530 23 18059291076024861948
10871710 139 18118411863083340102
1100329 8 18335139795479503156
11112662 9 18340205172375727687
11115154 58 17766540719478559391
11513181 2 18201722825372064807
12156800 1 17906985694062615097
12422481 6 17972633036884804193
12788726 201 17760661655867158612
1361 2 18337393717217892817
14117953 113 17758657976213501493
14681490 219 17689435309683465599
14840074 17 18041288664315526701
15297060 5 18202286870493997898
15664445 248 17542219065684934701
15968369 153 18196094567436138715
17138139 8 17983542425899945319
20737093 15 18049123798272816741
20739085 24 17833834871785949363
21197605 99 18116172098147612715
244849 19 17346024689136480850
3027735 51 17829333831932973220
338550 245 18114188595765872380
38695281 34 18337390427315454061
394071 54 17832435190002064233
469060 322 16588298423285610879
6287921 2 17981326681877844475
653340 110 18124871511298264296

> <PUBCHEM_SHAPE_MULTIPOLES>
566.33
8.72
5.63
1.71
1.62
4.9
-0.09
-7.04
-1.82
-2.85
1.63
-0.09
-0.09
-2.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1210.874

> <PUBCHEM_SHAPE_VOLUME>
314.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$