3019
  -OEChem-04232412533D

 21 22  0     0  0  0  0  0  0999 V2000
    4.3022   -0.5652   -0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -1.4619    0.0005 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -2.1776   -1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -2.1744    1.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    1.5391    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -0.5696   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    1.0410    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    0.7269   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -0.8425   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.9126    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914    0.0402   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    1.4160    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    1.4447   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    2.5482    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -1.9163   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    2.9893    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    2.1170    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646    2.0656    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162    0.7311   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550    2.0850   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3019

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 0.06
15 0.4
16 0.15
17 0.15
18 0.15
2 1.5
3 -0.65
4 -0.65
5 -0.55
6 -0.64
7 -0.01
8 0.1
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00000BCB00000001

> <PUBCHEM_MMFF94_ENERGY>
27.758

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.512

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266740190484896036
11132069 177 18412537696155703320
12932764 1 17843132664607536040
13140716 1 18410006684929201680
13380535 76 18411983520440653039
14115302 16 18115039536672673100
14325111 11 18410574002405634561
14648413 74 18339080522563194488
14911166 2 18411140191038470092
14993402 34 18339077099178665532
15775835 57 18334296418347142613
15852999 172 16917352528221205030
16945 1 18410855434411189988
18511873 20 18410854347974407136
193761 8 18122625217147180260
19973954 147 18119812657960866880
20201158 50 18343022155673468830
20511035 2 18268713977245047868
20588541 1 18339084787475866044
20645476 183 17822594770705637342
20871998 184 18199194060391800255
21501502 16 18266176308829702108
21524375 3 18410292472010664773
2334 1 18122344842035382344
23402539 116 18129932395379122076
23402655 69 18196921190065056349
23419403 2 12451133341173203172
23463225 33 18336264553167339246
23552423 10 18117557555480893868
23559900 14 18413389822716395516
25 1 18265329517430670869
2748010 2 18267585904158612892
34934 24 18409441471701880546
366044 4 18341892944357416423
528886 8 18340200800014721377
53812653 166 18411416172482970760
6333449 129 18342454854654419509
69090 78 18272081691050334093
81228 2 18047459317075852481
8809292 202 18334862731476156778

> <PUBCHEM_SHAPE_MULTIPOLES>
272.13
5.49
2.25
0.77
2
0.45
0
-1.09
0
-0.76
0
-0.13
0.37
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.472

> <PUBCHEM_SHAPE_VOLUME>
155.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$