53997386
  -OEChem-05142406203D

 33 33  0     1  0  0  0  0  0999 V2000
    5.1430   -0.4523    0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.6499    0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    0.4404   -0.2964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2378   -0.8752    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    0.5328   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004    1.7036    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674   -0.9497    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -2.1156   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    0.6044   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433    0.5426    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    0.6960   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030    0.6860   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    0.6242    1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    0.7826    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894   -0.5700    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    0.4448   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -0.9268    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    1.7145    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    2.6092   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640    1.7787    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389   -0.1771    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320   -1.9153    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138   -0.8284   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -3.0324    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -2.1789   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -2.1068   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    0.5962   -2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    0.4885    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    0.7389   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    0.6292    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880    1.3143    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3600   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5855   -1.3278    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53997386

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.15
11 -0.14
12 -0.15
13 -0.15
14 0.2
15 0.66
2 -0.57
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
33 0.5
5 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0337EF4A00000001

> <PUBCHEM_MMFF94_ENERGY>
31.8543

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17988924470192090441
106641 1 15769202968281985434
11206711 2 15502643884709035805
11769659 78 18409726283240530046
124424 183 17775279448289034225
12500047 106 18340481171485562677
12507560 40 18201712981264563824
12633257 1 17274555342161934219
12670546 177 15213310771499168858
13167823 11 18408604764353303714
13288520 33 18335422361113870534
13581323 91 18411419539979865365
13583140 156 17988911267373068568
13675066 3 17632571635291735004
13705890 14 18333730234620931552
13760787 19 18413113865865487460
14178342 30 14620796041555253973
14289901 80 18340205314067788072
14350558 41 18410299124603873934
14911166 2 15574714715857300952
14993402 34 16588021333544050401
15653759 3 18131067160330520145
17804303 29 18341897406912761501
17834072 33 18335144228249736700
17834072 8 17604137186935261703
17834074 16 18411136926541688398
18186145 218 15430038789715199332
19026448 4 18411973667912568920
19026448 5 18335990825953415308
193927 3 17968955170294902331
19422 9 18261116287298571885
200 152 18408885135771261256
20112054 13 14189584035160970243
20279233 1 17418100918673723165
20281475 54 18187926128028502126
20671657 53 16660637483678491029
22485316 2 18334572408993319272
22713019 99 17240483628036160266
22854114 59 13973972008061381315
23402539 116 16877654635499508012
23559900 14 18340197608859548728
23598291 2 17822023007716935573
26918003 58 18201996599772307242
2748010 2 15359409534301678840
3286 77 18335982055693435444
4028521 119 10447658971909099875
4047638 21 9799421034959650108
42 15 18412266142421408603
449060 23 17676485029792541244
568465 68 16558196032784910439
58051976 100 18334859402918680885
633830 44 16298391240440911404
7364860 26 18043537320218516916
76465 3 17916575587599394655
83771 10 18187081750126771692

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.53
1.61
1.05
3.09
0.53
0.13
3.24
-0.91
-0.99
0.02
0.03
-0.23
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.513

> <PUBCHEM_SHAPE_VOLUME>
174.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$