1088439
  -OEChem-04232411043D

 30 32  0     0  0  0  0  0  0999 V2000
    5.2900    1.5928    1.3653 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -0.9833   -1.3075 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.1765   -2.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -2.4097   -1.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -0.8175   -0.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -1.2784    1.4255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -2.8501    0.9089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    0.2462   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -0.0653    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -1.7009    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.2528   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    1.4182   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685    0.8343    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -1.0422    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391    1.0876   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    2.3023   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    2.0173    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -0.4679    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    1.6619   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    0.8842    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    1.6841   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    0.6223    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -2.0945    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.7096   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061    3.2315   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    2.7248    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -3.5166    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -3.1123    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -1.0858    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    2.7168   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1088439

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.27
11 -0.01
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 1.29
20 0.18
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
29 0.15
3 -0.65
30 0.15
4 -0.65
5 0.32
6 -0.57
7 -0.88
8 -0.15
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 7 donor
5 5 6 8 9 10 rings
6 11 14 15 18 19 20 rings
6 8 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00109BB700000001

> <PUBCHEM_MMFF94_ENERGY>
47.2052

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.569

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 15739931336072441690
11370993 144 18260540100951964994
11370993 70 18261668190585409177
11640471 11 16988553555224125324
12077114 3 18335419066947982856
12251169 10 18040999561471220476
12363563 72 12179840615329930720
12507560 40 18411138043760368346
12633257 1 17967812769081575192
12892183 10 18113618984439195586
13004483 165 17834951249772220659
13103583 49 15285648637970638729
13134695 92 17483690996069733718
13544653 18 11746941979557787768
13571099 52 18270403789262310647
13994607 96 17846218920474212384
14178342 30 18114461275108542314
15061688 2 18201433640923249389
15209289 33 16443062790354282384
16945 1 18115035219713777222
17349148 13 17240779376022749043
1813 80 14562817608122524894
19862831 5 13901908873394458633
20361792 2 13767927944189928302
20871999 31 11383835944092024121
21065199 12 18333733520165269018
21475661 188 18050281462476592485
21524375 3 18341890788241713815
21713013 43 10015863175984553616
21731228 192 18409730651174823290
21731516 1 13406797726639512350
21756936 100 18123470751165682244
22393880 68 10591778575548861912
22907989 373 13109549302594296640
23402539 116 18337949121188354511
23419403 2 15902319393858874354
23557571 272 18193022441764648083
23559900 14 18191045424899128518
27216 239 18200308952112762496
2748010 2 16955647234601546383
3082319 5 11815905543564498896
474 4 18129662980876313233
57724786 102 17918004853973499256
58807428 26 18041569040017570795
59755656 520 15984556614486121830
7097593 13 17894908534025993538
7364860 26 17757839922899920843
90316 7 17385727984779589341

> <PUBCHEM_SHAPE_MULTIPOLES>
390.63
8.08
2.55
1.57
5.76
0.6
0.46
-6.06
-4.14
-0.84
-0.12
-0.11
0.3
0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
843.392

> <PUBCHEM_SHAPE_VOLUME>
216.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$