46937087
  -OEChem-04252404333D

 38 38  0     1  0  0  0  0  0999 V2000
   -0.4888   -2.4279   -0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429   -2.4364    0.1741 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2609   -2.5935    1.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588    3.7102    0.1562 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7843    2.9144    1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321   -2.0486    0.8061 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8272    2.7476    0.6048 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0631   -0.2833   -2.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4102    0.2264   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -0.4638   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -0.0766   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    0.0822    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    0.3731   -3.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946   -0.5586    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -1.1629   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297    1.2191   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812   -0.9536    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898    1.4286    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303   -0.0383    2.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.3421    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -1.3540   -2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3115   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    0.0505   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -1.5448   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523   -0.3099    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666    1.1670    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -0.0794   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    1.4643   -3.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    0.1352   -4.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872    0.0112   -3.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -0.3814    2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663   -1.6448    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    2.0575   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265   -0.2340    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971   -0.5295    3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859    1.0407    2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    0.4830    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -3.0828   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 38  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
46937087

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
11 -0.14
15 0.08
16 -0.15
17 0.13
18 0.13
2 -0.52
20 -0.15
3 -0.52
33 0.15
37 0.15
38 0.45
4 -0.52
5 -0.52
6 0.91
7 0.91
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 donor
1 13 hydrophobe
1 19 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
5 8 9 10 12 14 hydrophobe
6 11 15 16 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
02CC33FF00000001

> <PUBCHEM_MMFF94_ENERGY>
50.6646

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.984

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 17750787933932824030
10928967 22 16807841041921365642
11036077 4 18044636638968053058
11127187 94 11386365924552793902
11578080 2 16916240875000431907
11582403 64 17482526621788019420
11725454 13 17487043471441939908
12549972 3 17771089119355282142
12553582 1 17908180837764707551
12596599 1 17748827385021917210
12716301 132 18126315010834733188
12824470 246 17460045182243777155
12892183 10 18341602716817969170
12895836 83 9871478633493642314
12930653 34 18342453704120636098
13083527 12 17914613010687833767
13140716 1 17980800243679023913
13583140 156 17917701371805825050
14178342 30 18262801766137152450
14787075 74 17180272395983605172
15295992 7 17487351330571243078
15342168 16 15195293066144229578
15475509 35 16957903840120328571
16945 1 17979113489699393029
17780758 139 18189875584083661826
18219364 16 16773789299488274352
20600515 1 18057615450136741883
20693207 138 11963690893259458384
21304303 282 18120914141522295717
21401589 2 17631723860007882432
21650355 55 18410008883430094155
23419403 2 18047447192262045525
23532345 11 18336837402841244222
23557571 272 18057910007224958293
23559900 14 18127995026232203734
266924 78 15505512635089483495
27216 239 17774706607200036224
2748010 2 17911554118105896925
3071541 236 18190482501211194157
3187 122 18341598365462392512
6049 1 17272323221508143092
633830 44 13901921011726281508
7097593 13 18116151074319621488
81228 2 17981364207239335129
84936 31 13194056576224692718
90316 7 18270687583320829483
9841814 1 17763491773354317155
9981440 41 17416386676855905522

> <PUBCHEM_SHAPE_MULTIPOLES>
372.28
7.62
3.06
2.42
13.84
1.4
-1.63
-1.66
7.09
-4.88
1.49
1.62
0.09
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.283

> <PUBCHEM_SHAPE_VOLUME>
217.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$