54680440
  -OEChem-04242421193D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.4671    1.9583    0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -2.8093   -0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -0.9701    1.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -1.7973   -0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    0.3816   -0.7533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    0.6045    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   -0.6459   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.4421    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    0.6777    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -1.7816   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    1.7392    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -0.7708   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -0.3813    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    1.6192    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    0.3656   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    0.5911   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808    1.6609    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   -2.6927   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    2.7345    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447   -1.7456   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915    0.8160   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255    2.5069    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207    0.8826   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164   -0.3549   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631    0.2748   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831    1.3789    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    2.6111   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575    1.8222   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    1.9182    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680440

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.62
11 -0.15
12 -0.15
13 0.62
14 -0.15
15 -0.15
16 0.3
18 0.37
19 0.15
2 -0.57
20 0.15
21 0.37
22 0.15
25 0.15
29 0.45
3 -0.57
4 -0.55
5 -0.73
6 0.03
7 0.12
8 0.03
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
36

> <PUBCHEM_CONFORMER_ID>
03425B7800000001

> <PUBCHEM_MMFF94_ENERGY>
40.4842

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17257934789405366631
10608611 8 18266457783758952912
10967382 1 18411419484208477000
11132069 177 18270958059408424216
11471102 20 18411979139711135228
11543360 7 15267060397507115344
12236239 1 17489307456573423617
12500047 106 18339919441271100936
12730499 353 18334577889830563831
13140716 1 18268711787191574258
13380535 76 18341893004640173310
13464514 151 18265050224429247677
13583140 156 17023449958372231193
14911166 2 18413111645662684246
15099037 51 18411138017927293646
15196674 1 18410855481613554294
15219456 202 18334299772927493555
15375358 24 18410292514469740280
16945 1 18341620312987529946
18186145 218 18272381887858092120
200 152 17846776291096077021
20645477 70 18271525303765074646
231179 274 17822000978671230069
2334 1 17980762954678033682
23402539 116 18272362084011914332
23402655 69 18273211997578045132
23493267 7 17967813872587172056
23559900 14 18271806861348353424
25 1 18410005507881094599
2748010 2 18125729130372905374
335352 9 18410855422053952134
34934 24 18339072787695943672
4072396 5 18264752299606260074
495365 180 17417517116664635928
4990 188 17989489619026193284
5104073 3 18334856147270271664
633830 44 18343301435906177837
69090 78 18411412938319738862
8272917 22 18199470965707761999

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
7.88
2.24
0.74
3.46
0.67
0.01
-3.81
-0.86
0.01
0.08
0.41
0.01
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.278

> <PUBCHEM_SHAPE_VOLUME>
177.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$