54687510
  -OEChem-05122406273D

 32 33  0     0  0  0  0  0  0999 V2000
    3.6431    1.5448   -0.7516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    2.8461    0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    0.5750    0.5005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -0.4673    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    0.2296    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -0.1428   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    1.9111    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    1.2700   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   -1.8140    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -0.4167   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    2.2186   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -1.1797   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630   -0.4217   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -2.8254    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -2.5091   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    0.2749    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476   -1.0934   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.4222    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973    1.1443    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -2.1292    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -0.9480   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545    3.2616   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613   -0.9645   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -3.8589    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -3.2942   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002    1.1804    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367   -0.3838    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    0.5540    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0367   -1.8647   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135   -0.3613   -2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -1.5736   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    2.5051   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 32  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687510

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 -0.29
11 -0.14
12 -0.15
13 -0.28
14 -0.15
15 -0.15
16 0.14
17 0.14
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.48
32 0.45
4 0.12
5 0.44
6 0.03
7 0.62
8 0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
0342771600000001

> <PUBCHEM_MMFF94_ENERGY>
45.3802

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18202003235444753934
10756046 5 18263927622566801788
10967382 1 18409736174734764234
10980938 120 18410005563615501047
10989021 7 18338520711861296138
11471102 20 18408322198496980893
11578080 2 17701513178964613065
116883 192 18125439700910884973
12553582 1 18266739087011266563
12730499 353 18190180273158334995
13083527 12 18191843696527376890
13140716 1 18336548338847362490
14251717 144 18409724088649502335
14576447 43 18200867508694441791
15442244 35 18268151942388789937
15757776 16 18342737450654628252
16945 1 18336282166817807258
18186145 218 17458345213229823691
19422 9 18201999932793873751
20645477 70 18335135393422887271
21452121 199 18192127335866937354
21501502 16 18266750077663531656
21634736 98 18266181629967121206
22112679 90 17916598539672256097
221490 88 18335709398459007675
22289505 5 18262785290795384965
2255824 54 18411701027635736583
2334 1 18049173455724823170
23388829 49 18339360743324727346
23402539 116 18342740771139231724
23419403 2 17322614874899438968
23598291 2 18273494559793307391
238 59 18120919866539607999
25 1 18261956357342634827
257057 1 17830163619946967338
266924 87 18408321060320903820
2748010 2 17762075619573220592
3060560 45 18264760146179194029
543358 83 18339080385292753537
6338986 31 18121489168232643347
7364860 26 18412544301630677834
7471813 234 18266161860407010414
77492 1 17917438622548609739
81228 2 17617082612885205419
8272917 22 18410301302421207887
84936 182 18058448888345696697

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
6.85
2.99
0.94
7.81
0.14
0.15
-1.49
1.94
-2.45
-0.1
0.67
-0.14
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.043

> <PUBCHEM_SHAPE_VOLUME>
185.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$