9535379
  -OEChem-05062421163D

 39 41  0     0  0  0  0  0  0999 V2000
    0.3791    2.5073   -0.3229 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    2.9636   -1.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    3.4480    0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -2.9890   -0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906   -2.4679   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    1.4275   -0.3429 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620   -0.8033   -0.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -1.2292    0.9928 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.2919   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    0.9667    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -0.3921   -1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    0.2770    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    1.3934    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -0.1282   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150    0.7353   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -2.1144    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069   -0.3200    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    1.2021    1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371   -0.9687   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    0.3274    1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -1.6725   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977   -2.4548    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    0.6564   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -0.4426   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580    0.2626    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    1.8177    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -1.2499   -2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    0.2975   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    0.9880    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -0.0824    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    0.8775   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    1.7208    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -0.3533   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -1.7137   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    0.1685    2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315   -1.5238    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -2.2976    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -1.8510    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891   -3.5093    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  4 16  2  0  0  0  0
  5 21  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9535379

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.45
10 0.36
11 0.3
12 0.3
13 -0.01
14 -0.14
15 -0.15
16 0.57
17 0.12
18 -0.15
19 0.2
2 -0.65
20 -0.15
21 0.57
22 0.06
3 -0.65
31 0.15
32 0.15
35 0.15
36 0.37
4 -0.57
5 -0.57
6 -0.85
7 -0.66
8 -0.55
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
5 8 14 17 19 21 rings
6 13 14 15 17 18 20 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
00917F9300000001

> <PUBCHEM_MMFF94_ENERGY>
43.4915

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18199484202876602958
10928967 22 18337966588261775730
10968037 57 18198910214424538302
11552529 35 17982173323348646578
11578080 2 18201706362868258265
12363563 72 18261112958835827018
12553582 1 18339940237418417294
12596599 1 17987812803717332330
12633257 1 15338828798396290875
12824470 246 18342458118829545296
12892183 10 17560794416681837282
13103583 49 17773612537037257682
13533116 47 18196377133677700267
13544653 18 18408884031811919084
13583140 156 15912467001572529826
13828863 39 13757205550004473850
13911987 19 17390819982210753380
13955234 65 17908425002507938233
13965767 371 11600007609488164450
14178342 30 17630621028180182927
1420 369 18413108355174916442
14251764 38 8643903536825988518
14251764 75 8790602662720190927
14341114 328 15769208474461467306
14429115 67 18412823577394579627
14848160 33 18410575132097915759
14848178 5 18411973650611562267
14848178 96 8935003672041822638
15342168 16 9655582902814073491
15342816 4 18340781398357936468
15475509 35 17697878430216112059
15475509 8 17313096446420724047
15534591 1 8646474228690283112
17134986 127 8358265842976855240
1813 80 18412269453799171381
20291156 8 18411985736743939538
20361792 2 18334024890425395596
20621476 51 17975124349713439906
20626108 58 18341891909191274451
20645477 70 18044369659342279485
20671657 53 18335699477078687813
20775530 9 18337677416645349562
21452121 199 18335422348825327412
21475661 188 11166851709586581371
21731516 1 18336842900373184716
23526113 38 17531246205263174621
23598288 3 17829357720789383348
23728640 28 17760369890064293704
25 1 8790614714318736812
27216 239 11383528110457958109
2838139 119 7852410213452563518
4072396 5 16845025597548833943
463206 1 18260547835682540107
5207 123 18408879638323957223
6034566 193 10735576025722474451
6433294 58 17905048401882936611
6442390 28 10591758835447055629
76465 3 18409444778199197746
7808743 9 10951179282577913762

> <PUBCHEM_SHAPE_MULTIPOLES>
418.18
9.16
3.34
1.62
1.24
0.62
-0.15
-10.79
-0.38
-1.41
0.25
-0.02
0.15
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.156

> <PUBCHEM_SHAPE_VOLUME>
237

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$