46916266
  -OEChem-05032422163D

 38 40  0     0  0  0  0  0  0999 V2000
   -2.3286   -1.7974   -0.4857 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -2.9570    0.9664 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113   -0.9334   -0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    2.7026    1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    2.5399    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    1.1227   -0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -0.4143   -0.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -1.0795    0.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358    0.3069   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628    1.1430    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401   -1.0283   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575    0.4385   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787    0.7011    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -1.7268   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -0.3476   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    2.0229    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771   -1.4260    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.1163   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    0.1089   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313    0.9428   -1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269   -0.7312    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    0.9366   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217   -0.7373    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0214    0.0966   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637    1.2652    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373    2.1345   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0900    0.9242   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1011    0.4785   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693   -2.7043   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -1.8652   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    0.5061   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -1.8519    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    3.5993    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    1.6015   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -1.3674    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8713    1.5855   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8637   -1.3843    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1074    0.0931   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46916266

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.18
11 -0.14
12 0.28
13 -0.09
14 0.46
15 0.1
16 0.81
17 0.5
18 0.54
19 0.09
2 -0.38
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.56
31 0.37
32 0.37
33 0.5
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.65
5 -0.57
6 -0.57
7 -0.49
8 -0.49
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11

> <PUBCHEM_CONFORMER_ID>
02CBE2AA00000001

> <PUBCHEM_MMFF94_ENERGY>
78.9825

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.975

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18054503875892303207
10595046 47 18411138026664927602
10670039 82 18338244769614943636
10730089 173 18341895190430198391
11315181 36 18409732880320982597
11524674 6 15985103033094584231
11578080 2 17388240266117476117
12107183 9 17688588265413925602
12166972 35 18040717008368444556
12236239 1 18259983773352927510
12390115 104 17702676436549451113
12596602 18 17458067092633017258
12788726 201 18341611486571099107
12838862 33 18338216212013544709
12916748 109 18342178860699686646
13533116 47 18259979350074962594
13631057 29 18338514248864553987
13782708 43 16486966357885986950
14251764 18 18260264158209713778
15183329 4 18409736149592876806
15419008 47 17203605987209685552
15575132 122 18113333081314461501
1577012 14 18334012787713463926
18681886 176 18337946891493270312
20028762 73 18412261727527890198
21033648 29 15719660057114102942
21033650 10 18056227738024874372
21267235 1 18340771541761529975
221357 26 18060138747802453272
2297311 6 17988929980598110197
23402539 116 18341326768651616430
23557571 272 17775576320686545300
23559900 14 18271237351951678033
23569917 315 18333736793227060042
3004659 81 18335420197057385148
335352 9 18342451553180291037
34797466 226 17274827987002291100
350125 39 18409445886395796564
3545911 37 18411698781331060430
4073 2 17531814675019802634
4258327 124 16661788733141840798
4325135 7 18410292510259338223
484989 97 17899138488719409187
5486654 2 18411135853211418503
59755656 215 18343585122939115710
59755656 520 17531241794316366547
6138700 20 18409166610267897887

> <PUBCHEM_SHAPE_MULTIPOLES>
468.17
17.32
2.43
0.92
13.59
0.11
-0.03
-1.4
2.78
-1.82
-0.67
0.32
-0.06
-1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
986.387

> <PUBCHEM_SHAPE_VOLUME>
263

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$