919029
  -OEChem-06192423173D

 25 26  0     0  0  0  0  0  0999 V2000
   -5.8848   -0.1513    1.0932 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -1.7311   -0.1250 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    0.0316    0.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    1.3258   -0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906    0.7773   -0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -0.7763   -0.2341 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -0.6037   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    0.6947   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -0.8505    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    1.7830    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -0.4309   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    0.2441    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    1.5446    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240    0.0983   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9461   -0.6316   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452   -1.3241    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -1.8832    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.8030    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.3882    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014   -1.7770   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290   -1.7177   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872   -0.3378   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -1.8354   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -1.8632    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387   -1.3068    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  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
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
919029

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
12
5
8
9
11
6
4
2
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 -0.15
11 0.44
12 0.08
13 -0.15
14 0.57
15 0.35
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.08
20 0.37
3 -0.36
4 -0.57
5 -0.57
6 -0.49
7 0.04
8 0.23
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000E05F500000001

> <PUBCHEM_MMFF94_ENERGY>
39.7103

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 13262396674452421757
11089746 13 17060334107525288897
11471102 20 18410569613254617052
12236239 1 17775286075502498315
12403259 415 18336256907841320077
12715332 25 18130782382339537582
13081056 2 18409445907981331493
13533116 47 17203611450508396278
13675066 3 18272082833627718282
13690532 89 18411134723602942390
13760787 5 18411415150502164117
13862211 1 18410567371192433398
14115302 16 17822018631303425174
1420 363 17894635855189966171
14251764 18 18412824711682241930
14341114 176 18187652431211307801
15048467 5 12463568482496461946
15099037 51 18411136935495516102
15196674 1 18411416254013327324
18186145 218 18188196684739501543
19141452 34 18131064961360265710
19433438 28 18186518808963972249
200 152 18131628984701614984
20645477 70 18411418402093314766
21267235 1 18410300193987465990
212847 35 18273216430063532768
23402539 116 16702297954028353973
23402655 69 18202001078964352085
23557571 272 17023179384676483639
23559900 14 18201714103073545072
300161 21 10807934843038365717
335352 9 18411698785884542926
42 15 18407761452030594021
4214541 1 18410572868977139813
4463277 17 18410573981679533604
465052 167 18259988167226135074
4990 188 18202568375588259422
5104073 3 18268988850656656091
542803 24 17060341837986113545
602551 16 16081660001173002267
69090 78 18343297110911222127
9999458 23 17894348912709286230

> <PUBCHEM_SHAPE_MULTIPOLES>
313.29
11.59
1.6
0.71
7.98
0.18
-0.09
-1.57
-2.07
-1.05
0.04
0.54
-0.03
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
644.366

> <PUBCHEM_SHAPE_VOLUME>
183.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
