1133996
  -OEChem-06192423173D

 22 23  0     0  0  0  0  0  0999 V2000
   -5.2892   -1.1992   -0.9982 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    2.5899   -0.0625 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -1.7701    0.0919 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -1.5958    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    0.0510    0.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    0.7470    0.1816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329    0.6895   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.0645   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406    0.9543    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    2.0637   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    0.5112   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891   -0.4607   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993   -1.7422   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984   -0.4744    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -0.2997    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    2.7838   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    1.5730   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418    1.6014    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -0.2319   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -2.6634    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997    0.7467    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9830   -0.7110    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1133996

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
12
26
18
13
8
22
15
6
24
10
14
5
20
25
17
4
16
21
7
19
9
2
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 -0.11
11 -0.15
12 -0.15
13 -0.11
14 0.57
15 0.35
16 0.15
17 0.15
18 0.37
19 0.15
2 -0.08
20 0.15
3 -0.08
4 -0.57
5 -0.57
6 -0.49
7 0.23
8 0.04
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00114DAC00000001

> <PUBCHEM_MMFF94_ENERGY>
18.499

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9727631730570568642
10447042 23 18335411366382994190
10618630 7 18409170987124474108
11806522 49 18409450288868929392
12032990 46 18410859824242358336
12553582 1 18409724062674067731
12555020 224 18337101354868819823
12596602 18 16702019794255115578
12841375 25 18408322193928077301
12916754 54 18269560442759262568
13533116 47 18129378375369305001
13583140 156 14764061195420759243
13690532 89 18412262848313406863
13862211 1 18410570682385397778
14115302 16 17676781945092453782
14251717 144 18409168830987795858
14252887 29 17917159325094041734
14576447 43 18410573989810662278
15196674 1 18410294666338182290
15342816 4 18412551989759301030
15352361 1 18410575093432712371
15477762 27 18409168835340733460
15848700 24 18410288129382094525
15880784 105 17489869366438286922
17834072 8 18260821589045731573
1798214 20 18408038511422468591
18222031 100 18272366485947119711
19141452 34 18343586231267121647
200 152 18411699876515877433
20261772 1 17989483022299688302
20281475 54 18411423869270275256
20374829 77 18408599249773538195
20645477 70 18261671601137491081
20671657 53 18410858784908011941
20871998 22 18271254815488494460
20871999 31 18040713628360804157
21029758 11 18410854373876235793
21250096 35 18411980264982004235
21267235 1 18410866446849976106
21296965 67 18411136917999285072
21501925 9 18412262852350132232
221490 88 18045791336240309243
22485316 2 18411982459557214209
23402539 116 18343016667064077645
23557571 272 18270689649664517636
23559900 14 18263923404882608136
23622692 118 18117548527766041330
2871803 45 18260829272083120114
2916195 48 11819286588969735246
3004659 81 18113335293412463934
31174 14 17845924208819745936
314194 84 18412548742711563219
4047638 21 9151174259838248616
4416823 128 18410294696355552032
465052 167 18272093828839383679
5104073 3 18198617727952989202
7364860 26 18268149940649485624
76465 3 18336821992598878026
83771 10 18411419505314301776
8809292 202 18187372068198792331
9709674 26 18337400322761900234

> <PUBCHEM_SHAPE_MULTIPOLES>
302.43
10.16
2.31
0.72
5.65
0.89
0.07
-6.67
1.23
-0.32
0.09
0.42
-0.1
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.324

> <PUBCHEM_SHAPE_VOLUME>
180.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
