15991534
  -OEChem-04192423143D

 33 34  0     1  0  0  0  0  0999 V2000
    2.4188    1.7234   -0.7345 S   0  0  2  0  0  0  0  0  0  0  0  0
    2.3352    3.2204   -0.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -2.9396   -1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639   -0.7148    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665    0.0499   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -1.3865   -0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -1.2464    0.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -0.2732    0.8756 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0915    1.0595    0.3449 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1623   -0.1579    1.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6353    1.1974    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    0.9870   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797    0.4306    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -1.9712   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    0.3858   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669   -0.1230    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -0.2415   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -0.5490    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    1.7641    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870   -0.3211    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    1.9410    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343    1.1786    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    1.9943   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    0.3869   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613   -1.7496   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -1.4763    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -0.5839    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    1.0408    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.3899   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   -0.2530   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    0.5650    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -1.1141    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0209   -0.7915    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15991534

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
15
29
21
24
12
41
14
39
33
37
8
19
10
35
28
6
5
34
9
4
22
38
2
18
11
40
3
13
17
26
30
32
25
16
7
27
36
23
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.11
10 0.3
11 0.19
14 0.69
16 0.06
17 0.66
2 -0.5
25 0.37
26 0.37
3 -0.57
33 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.73
8 0.3
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 4 5 17 anion
4 12 13 15 16 hydrophobe
5 1 8 9 10 11 rings
5 6 7 8 10 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00F402EE00000001

> <PUBCHEM_MMFF94_ENERGY>
26.709

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.388

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17411917076400718851
12346645 6 18410292544925122356
12596602 18 16200142223115577643
12616999 72 18410296938407530376
13464513 79 18411136905668134698
13533116 47 18131071528802870683
13836976 161 18336549421094679316
13955234 65 18411983602108374672
14251717 144 18410009935834179691
14251764 30 16842774725058358286
14252887 29 18410575067578155633
14863182 85 18131351908357186014
15375358 24 17967530203335697745
15477762 27 18411139095900735802
17834072 33 18336545031880500741
17844677 252 17894914023469399541
18186145 218 17530685390462290097
20281475 54 18272367607730103893
20369508 70 17676758808272208464
20388580 30 18341059510338239958
20645477 70 18334295383565810603
21054139 6 17985254411994989591
22224240 67 18130491029639218146
23557571 272 17095516305938793069
23559900 14 18409449206273290587
239999 70 18260267459990031970
29717793 49 18410004434793417973
3060560 45 18338525239474465556
312423 11 18341346504527728649
33824 294 18410852153272778770
42630746 31 18409729594612816576
4463277 69 18200311009417863215
5281201 14 18260265222786863357
58051976 378 18408604794191325433
6025842 7 18337393850013829933
633830 44 18187357719551423223
7164475 11 18342179908329478441
7364860 26 18410295839281297276
8272917 22 18410860983493287741
9709674 26 18334861619290708195
9999458 23 15792006840212348992

> <PUBCHEM_SHAPE_MULTIPOLES>
320.26
10.98
2.39
1.02
22.03
0.08
-0.05
2.31
0.21
-4
-1.01
-0.06
0.09
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.149

> <PUBCHEM_SHAPE_VOLUME>
190.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$