54677847
  -OEChem-05042421123D

 48 51  0     0  0  0  0  0  0999 V2000
   -1.4602    2.4410   -1.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -2.0431   -1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -0.4180   -0.4709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    0.8942   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    0.1704   -1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -0.3038   -2.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    1.0756    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   -1.0676   -1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    1.8974   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -1.1059    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.1889    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884   -0.2691   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -0.8751   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544    1.4511   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420   -1.0889    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3255   -0.2539    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    2.3596    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    3.1661    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968   -2.4489   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197   -0.6323    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    3.3920    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3558   -1.0794    1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622   -2.8609    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -1.9671    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0603   -0.2443    2.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    0.5407   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -0.9441   -3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -1.9617   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864   -1.4333   -2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0657    0.6032   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    0.1129    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913   -1.4588   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663   -1.9659    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5724    0.1336    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    0.6126    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    2.5563    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    4.0091   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -3.1646   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179    0.0555    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    4.3870    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8642   -1.9323    2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1024   -1.4843    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829   -3.8962    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174   -2.3073    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    3.1449   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5903    0.5987    2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7916   -0.8543    3.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449    0.1514    3.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 45  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 22  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54677847

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
25
24
31
40
2
18
38
16
39
32
35
37
29
26
36
15
21
34
33
20
5
4
28
13
10
6
12
17
19
8
9
23
3
14
27
22
7
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 -0.15
13 0.56
14 0.05
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
23 -0.15
24 -0.15
3 0.29
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.15
40 0.15
43 0.15
44 0.15
45 0.45
5 -0.12
6 0.14
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 25 hydrophobe
3 15 16 22 hydrophobe
3 6 8 12 hydrophobe
5 3 4 7 10 11 rings
6 10 11 19 20 23 24 rings
6 3 4 5 9 13 14 rings
6 4 7 9 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342515700000001

> <PUBCHEM_MMFF94_ENERGY>
51.3554

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.995

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18337964505308119528
10928967 22 14779830537895843137
10967382 1 17981567690179198436
11545043 162 17675920985376722895
11796584 16 15791719824701134511
12422481 6 18059859398871250105
12553582 1 18199160976817797558
12633257 1 18272367594597626583
12661589 4 15431747517654735995
13103583 49 18343302583000406319
13140716 1 17691937759936721916
13257819 101 12607394520488964786
13383661 66 17459763522721143795
13965767 371 17632577192837380997
14251764 30 16950289494643612283
14294032 229 15769218388343427719
14739800 52 16341147004085530984
14765038 42 17987507281888501680
14790565 3 17760350485903866196
14950920 106 18340773736611397987
15238133 3 16630528461642673947
15475509 8 17632034013019233468
15475509 84 18201723903614655689
16945 1 17908947163088371284
17138139 8 13190347906566901985
20642791 268 17703494593337904040
20739085 24 18341609343382814212
21421861 104 18201442501414608840
21427221 339 17846495988951276717
21796203 349 18411972556075020770
23559900 14 16837095670814104986
2748010 2 17839140140514089932
2838139 119 12823001002912758251
3117164 225 18342736300220512809
341906 21 15626226866226657563
3459 39 15913327962469473867
458136 41 18120361318822358556
5104073 3 17981295960441280010
86090 222 17676214563334761923
960060 61 11098126821518277235

> <PUBCHEM_SHAPE_MULTIPOLES>
497.77
11.94
3.35
2.33
22.7
1.91
-0.09
-7.5
-12.68
-4.38
-0.48
3.63
-0.33
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1090.627

> <PUBCHEM_SHAPE_VOLUME>
271

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$