46248175
  -OEChem-04162401113D

 37 40  0     0  0  0  0  0  0999 V2000
    7.9208    0.4737    0.6484 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067    2.4082    0.8339 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0239   -0.6689   -1.6434 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -0.6697   -0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    0.8827    1.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    0.2407   -0.1549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    1.5639    1.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8440    1.4762   -0.1401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -1.9352   -0.9653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -0.5579    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -0.8035   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169   -1.3095    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -1.4373   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -0.7374    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    1.3126    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606   -0.1110   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    0.6819    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -1.7849    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1877    0.4236   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -1.4133    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923   -0.1224    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    0.5093   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    0.4865   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454    1.1184   -2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773    1.1068   -1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3976   -1.1332   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -2.3391   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -2.3311    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -1.6207    2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -0.6015    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951    0.5397   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497    1.6017   -3.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877   -1.9503   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321    1.5854   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0015   -1.8976   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0354   -0.2700   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241   -1.5426    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  2  0  0  0  0
 22 31  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46248175

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
25
50
39
32
49
45
31
41
40
12
37
42
34
43
23
46
26
38
44
4
47
24
18
48
29
54
15
14
5
21
51
8
33
35
13
6
11
17
52
30
7
16
19
20
36
22
53
1
28
27
2
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.03
11 0.49
12 0.09
13 -0.11
14 0.09
15 0.64
16 0.05
17 0.77
18 -0.15
19 0.64
2 -0.07
20 -0.15
21 -0.15
22 -0.15
23 0.18
24 -0.15
25 -0.15
26 0.23
27 0.15
28 0.15
29 0.15
3 -0.37
30 0.15
31 0.15
32 0.15
33 0.4
34 0.15
4 -0.28
5 -0.57
6 -0.15
7 -0.66
8 -0.52
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 26 hydrophobe
1 4 acceptor
1 5 acceptor
1 7 donor
1 9 donor
3 6 8 19 cation
3 6 9 11 cation
5 2 6 8 15 19 rings
5 4 12 14 18 20 rings
6 16 21 22 23 24 25 rings
6 6 7 10 11 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
02C1B0EF00000003

> <PUBCHEM_MMFF94_ENERGY>
77.1556

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.956

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14996006557776585974
10076449 9 18270402810838383787
10554248 39 18051116013866923679
10591671 39 18201722864300498287
10595046 47 18341047415473197851
10670039 82 18271806795879521025
11089746 13 18408603673721897364
12236239 1 18336262362312350090
12390115 104 17416977136644739313
12633257 1 13840280220545285836
13631057 29 18042126621652957339
13673619 4 15195569000301645395
13685833 64 14117801327451265414
13782708 43 15697997414103440863
14123256 10 18412260653558757919
14341114 176 13767930139746255494
14528608 73 18411138026058493512
14767858 380 18410006654911825231
15183329 4 18260832609267519284
15301273 46 13623527940354418914
15348495 7 14418147248268490940
15352257 5 14979950402361133973
15461852 350 18060139860557360956
1577012 14 18338516343874177392
1813 80 11887681693144012730
18335252 114 17749102297377874284
18335252 98 17917994988101284807
18681886 176 17988914600272828816
19427546 20 18341610392204166861
20157964 124 17530962471476473418
20511986 3 18335127679265874444
21033648 29 14996561862983736572
21150785 3 17988923392134076575
21267235 1 17988920120350295735
21298829 104 18186805751265752892
21403212 168 17023175034127755194
21792961 116 16559039285953816398
2297311 6 17346598582587456969
2303208 19 16128649756784789463
23081809 10 18339638945557529107
23559900 14 17489861661251095088
23569917 315 18260553316388305738
255183 451 17412728877240039695
2767999 5 18259987072193986804
2838139 119 17894348878128346356
312425 54 11530767050261569444
335352 9 18130776856103725149
3472631 163 18335711571986071300
34797466 226 17203609328461956904
397830 11 13768224838341824980
4098825 35 15339125636507768002
4325135 7 18407757049868658751
46194498 28 16343697747193877600
465052 167 11959728287486079076
474 4 17967257490171593434
5207 217 18409729577760105459
543368 44 18408887330526247957
6058803 2 17980474564999259899
6608658 132 18339366262400706069
7237137 82 18271803502383332165
999808 66 14476963410771997621

> <PUBCHEM_SHAPE_MULTIPOLES>
512.97
19.89
1.89
1.55
6.5
0.16
-0.26
5.7
-5.89
-1.61
0.41
0.46
0.18
-2.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1098.248

> <PUBCHEM_SHAPE_VOLUME>
288.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$