132317837
  -OEChem-06192423313D

 37 38  0     1  0  0  0  0  0999 V2000
    4.3013   -0.1137   -0.0562 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    2.5879    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -1.7579   -1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   -0.0989   -1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273    0.7742    0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -0.2943    0.6555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    0.8801    0.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3020    1.2210   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    2.1293    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    0.6298    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    1.9218   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    0.1050   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    0.9252    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    0.1706   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -0.1246   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    0.6955    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -1.5191    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   -2.5513    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -1.7825    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779   -3.7984    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    0.3919   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694    1.9408   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    1.9538    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    2.9536    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    2.6498   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029    1.2063   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -0.2085    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -0.1208   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756    1.3201    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -0.5357   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    0.9237    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -2.2818    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -2.0232    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -1.8493    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -2.4574   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150   -4.5458    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -4.1089   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317837

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
18
8
15
19
13
6
17
14
20
5
7
16
21
12
22
11
9
2
10
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.2
10 -0.14
11 0.28
12 -0.15
13 -0.15
14 -0.01
15 -0.15
16 -0.15
17 0.62
18 -0.14
19 0.11
2 -0.56
20 -0.3
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
36 0.15
37 0.15
4 -0.65
5 -0.65
6 -0.73
7 0.44
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 2 7 8 9 11 rings
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E3028D00000003

> <PUBCHEM_MMFF94_ENERGY>
48.7297

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18409726223759763248
11543360 7 18113905996114060212
11796584 16 18338803291642082126
12346177 29 18334852809822128086
124424 183 17988636346848643872
12500047 106 18336823091688389084
12549972 3 17916567813201869074
12616971 3 17095523968529375784
12633257 1 17702408275971286771
12643181 29 18194688060648643742
12714826 92 18271251606958136958
13583140 156 18201427100141530624
13631057 29 18264208178985006674
13760787 19 18334582300550973790
14289901 80 18335987553662881728
15099037 37 18341615965932013335
15099037 8 18115312300870216277
15295992 7 17632571652318799489
15375358 24 17703224014703967924
15653759 3 18342738541797809064
15885798 251 18193563500444062539
16752209 62 18261376884882504739
17539 30 18337101380569545231
19141452 34 18187925011268485390
19784866 135 18336551615875903723
200 152 14333110962941474469
20281475 54 18187365428806917902
20645476 183 18115020806278239725
20645477 70 16558467470945277452
20681677 76 18129930299683209360
22224240 67 18270128903657450377
23402539 116 17022901234141674380
23419403 2 17559101297856150955
23493267 7 18343022142751747768
23503958 8 18335136514140404362
23557571 272 18341608260913963976
23559900 14 18342173316213262858
23598288 3 18341059613280370397
3759504 43 18337953373021289733
4921388 177 18409166606062653389
5104073 3 18342170069101930322
53777708 50 18261683657153187948
58051976 100 18408606967645075028
59755656 520 18264202527003016365
6049 1 18201716322749029304
7615 1 17894923974285957300
81228 2 18337950203577765097
90127 26 17561363964005971576
9709674 26 18272653398569069014
9981440 41 17631440177201599166

> <PUBCHEM_SHAPE_MULTIPOLES>
386.98
8.82
3.06
1.27
10.12
2.59
0.16
1.76
0.01
-5.39
-0.54
0.28
-0.24
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
802.253

> <PUBCHEM_SHAPE_VOLUME>
222.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
