71314316
  -OEChem-04192420073D

 36 36  0     1  0  0  0  0  0999 V2000
   -4.7021    0.5424   -0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746    1.9721    0.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551   -0.2175    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    0.9587   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.3798   -0.3068 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6897    0.6112   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -0.0327   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -1.4870    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    0.1294   -1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    0.7708    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -0.1924   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    0.4490    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.3996   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099    0.2490    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    0.8405   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -2.8142    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430   -0.5635    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827    1.3443   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869    1.7956    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -0.7256   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775   -1.1705    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111   -1.6650    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.0044   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    1.1430    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156   -0.5665   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937    0.5802    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832   -2.1749   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680   -1.8701   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -1.0910   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5641    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    1.0753    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    0.5921   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -3.1567   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   -2.7366    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -3.5801    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2648    1.3333   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 36  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71314316

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.15
11 -0.15
12 -0.15
15 0.66
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
36 0.5
4 0.14
5 0.2
6 -0.14
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 15 anion
3 3 13 14 hydrophobe
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
04402B8C00000001

> <PUBCHEM_MMFF94_ENERGY>
31.9721

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18272368685192077448
11401426 45 16415473848384083093
11769659 78 18189052152310366594
12236239 1 17312823797126928749
124424 183 18131348617926771449
12500047 106 18408880737408362331
12670546 56 18337383842798117408
13583140 156 18059288868047246298
13675066 3 18131348631328508044
13760787 19 18334862748793162966
14115302 16 18335146396622457229
14289901 80 18190745438824329272
15375358 24 18202001014919884510
15653759 3 18342739666942071017
16945 1 16343433885286995644
17349148 13 15123503718367358772
17834072 33 18114187492586842836
17834074 16 18408605868160204074
1813 80 16588028974602282190
18186145 218 11458420233104244862
19026448 4 18410574024133379928
19026448 5 18041283265699559692
19141452 34 18113897165097069806
19422 9 17968380159972703654
200 152 15697994141934472733
20279233 1 17846224366444803239
20281475 54 17967810553163059582
20645477 56 18408040710683191913
20645477 70 17346038862296617982
22485316 2 18260545628458979514
23402539 116 18412536614172163109
23493267 7 18343018869796725393
23559900 14 18341896264931703586
26918003 58 18342172267956464554
4072396 5 17059771109630647974
4214541 1 18408040727704604176
474 4 13686003346048060282
58051976 100 18260831522387416518
633830 44 15574714711794319004
9709674 26 18343025484273610646

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
9.13
1.78
1.06
6.23
1.1
0.15
0.15
-0.97
-1.68
-0.28
0.18
0.03
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.085

> <PUBCHEM_SHAPE_VOLUME>
186

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$