17781175
  -OEChem-05052414303D

 39 41  0     0  0  0  0  0  0999 V2000
   -6.0086    0.0563   -0.1714 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798    1.2417   -0.8513 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -2.2471   -1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4846   -0.7113    1.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882    2.3025    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915    1.4532   -0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634   -0.7240   -1.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    1.0037   -1.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    1.7029   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    0.7267    0.4962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -0.1636   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    0.9304    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    0.7950    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -0.2161   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218    0.9830    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   -0.0286   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -1.1725   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    1.9393    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    1.8705    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.3546    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -1.1043   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590   -0.2432   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -1.5510    1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -1.3282   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -2.6361    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7507   -2.5247    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554   -1.0417   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    1.8207    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    2.7894    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    2.6637    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    1.6369    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891   -1.8998   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -1.6616    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250   -1.2753   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -3.5658    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335   -3.3691    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -2.8325   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4593   -0.7456    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091    3.2234    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 26  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  2  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17781175

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 1.49
10 -0.6
13 0.1
14 -0.15
15 -0.15
16 -0.01
17 0.08
18 -0.15
19 -0.15
2 1.49
20 0.1
21 -0.15
22 -0.01
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.4
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
38 0.5
39 0.5
4 -0.68
5 -0.68
6 -0.65
7 -0.65
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 cation
1 10 donor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 4 6 7 anion
4 2 5 8 9 anion
6 11 12 13 14 18 19 rings
6 11 12 15 16 17 21 rings
6 20 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
5

> <PUBCHEM_CONFORMER_ID>
010F51B700000001

> <PUBCHEM_MMFF94_ENERGY>
76.7415

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.187

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18201452341806981147
11135609 187 18260833751934729676
12107183 9 17689717463391544840
12236239 1 18408886217965850165
12516196 113 17346595296278424161
12553582 1 18131058338235338570
12730499 353 17385727984811042922
12788726 201 17988369182465632801
13150687 139 18200045053366093596
13533116 47 18408886213792293226
13862211 1 18131624578846034063
14790565 3 18343305829884704609
15183329 4 18060420218579057677
15537594 2 18342176699793293987
17349148 13 17632855326508500133
17492 89 18124595280482039690
17844677 252 18041000583589118997
18222031 100 17346594188187378601
18335252 98 17968106364614056259
18681886 176 18271238327942962762
19319366 153 18335412478806391378
20511986 3 18340475738388902300
21267235 1 18342741775734440938
21792934 111 18271793580518411473
22950370 63 18413105065646283587
23081809 10 18342454829623152441
23402539 116 17703779307152589669
23522609 53 18127998397835109881
23559900 14 16701735068061748569
23569943 247 15625119520410048375
25147074 1 18269564857331970312
3004659 81 18410854326805655714
335352 9 18202841046852820829
3411729 13 16987135323280797408
34797466 226 16877950455514103885
4073 2 17822299027758113258
4098825 35 17894908477832975932
4340502 62 17676206892058355802
46194498 28 17385442128993726580
465052 167 18272089383421559875
474 4 17968386736195589108
5104073 3 18272649004632604225
70251023 43 17823694154070054490

> <PUBCHEM_SHAPE_MULTIPOLES>
496.7
15.97
2.44
1.23
10.24
0.43
-0.18
0.94
-2.7
-2.95
0.31
-0.33
-0.02
-2.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1066.887

> <PUBCHEM_SHAPE_VOLUME>
273.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$