47317
  -OEChem-10101914393D

 37 38  0     1  0  0  0  0  0999 V2000
   -1.7214   -0.0552    1.5105 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123   -0.5390   -0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    1.7660    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    2.6950   -1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    2.8284    0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    0.3585   -0.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -0.6943   -0.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5485   -0.9334   -0.9887 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -1.0958   -0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1898   -0.7807    0.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5808   -1.4502    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.7004   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -1.3257   -0.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4310    0.8008    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.1733    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -2.7770   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466    2.2021   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -0.4564    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014   -0.3772    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394   -0.6929   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -1.6449   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -0.9494    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235   -1.7221    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -2.2774    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426   -1.2549   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -3.4138   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813   -3.1609   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -2.8652    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372   -0.9079   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -1.4639   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002    0.2414   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    3.6380   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    0.6326    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   -1.0913    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621   -0.4585    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4837   -0.8856   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4673   -1.1680   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47317

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
64
2
29
20
48
47
56
52
40
8
43
21
62
26
39
38
61
24
35
33
41
31
19
74
69
12
53
16
37
66
68
71
23
65
73
30
46
36
17
75
18
27
28
10
42
63
58
3
45
32
54
44
57
5
4
22
67
49
34
13
51
6
9
70
14
7
55
25
59
50
15
11
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.33
10 0.05
11 0.14
12 0.58
13 0.28
14 0.12
15 -0.04
17 0.71
18 0.23
19 0.25
2 -0.68
20 0.44
29 0.4
3 -0.57
32 0.5
35 0.06
36 0.4
37 0.4
4 -0.65
5 -0.57
6 -0.39
7 -0.7
8 -0.85
9 0.22

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
3 4 5 17 anion
3 7 8 20 cation
7 6 9 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000B8D500000001

> <PUBCHEM_MMFF94_ENERGY>
64.7918

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.725

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18338509755643388891
12236239 1 17989490714844337643
13134695 92 18271245023100742161
13533116 47 18202283614792931058
13862211 1 18410012096234910850
14170010 4 18337106873706200441
14508225 48 18114472162734528260
14863182 85 16415213286098762911
15183329 4 18335695002413602005
15475509 35 14620251697495078980
15848700 24 18407762529824811704
16945 1 18337403681921717282
17357779 13 18333449820137289268
17834072 8 17894912932030676715
18222031 100 18411699876473913634
200 152 18343303634750046035
20028762 73 18130506349076445766
20612939 158 18261397792899242285
20645477 70 18410293605397130442
21267235 1 18412271618584137667
21637258 2 17704062972314954687
221357 26 18260259747109600029
221490 88 18045795734355697611
22289505 5 18260536815407640893
23402539 116 18338802208444686019
23559900 14 18335142045799468250
23622692 118 18044370518563235546
2871803 45 18260267425740933299
29717793 49 18202004317960653783
3009799 131 18113617897638259624
3286 77 17704071768302151144
4340502 62 14117799106847717710
439807 62 17986666173233064815
46194498 28 17895470444924598189
465052 167 18273219681475374670
59755656 520 8862937256204132321
7471813 234 18202565098992845401
9971528 1 18410009966099664209

> <PUBCHEM_SHAPE_MULTIPOLES>
377.02
13.15
2.47
0.98
21.68
1.39
-0.13
-9.22
4.21
-2.23
0.31
0.63
0.09
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
769.74

> <PUBCHEM_SHAPE_VOLUME>
221.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$