54707203
  -OEChem-04192421343D

 31 32  0     0  0  0  0  0  0999 V2000
   -1.5767    1.4110   -1.6046 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927   -2.3622    1.0662 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558   -1.2994    1.5207 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    2.4572   -1.1404 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8392    1.1087    0.4207 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    1.5631    0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -2.2494   -1.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670   -2.0933   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.5064    0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -0.4917   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -0.3567   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -1.0626   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -1.0083   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    0.7370   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -1.1796    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -0.4609   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442   -0.9981   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766   -0.6389    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    1.2776   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    0.9772    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242   -0.2169   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252    0.5896    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    0.9674    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245    1.8227    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -2.0522   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    0.4824    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -0.6423   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997    2.7878    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    1.3493    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751    2.0061    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -2.5572   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  0  0  0  0
  8 17  2  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54707203

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 0.03
11 0.03
12 -0.18
13 0.08
14 0.19
15 0.19
16 -0.15
17 0.54
18 0.19
19 0.19
2 -0.19
20 -0.06
21 -0.14
22 0.19
23 0.71
24 0.14
25 0.15
26 0.15
27 0.15
3 -0.19
31 0.45
4 -0.19
5 -0.19
6 -0.23
7 -0.53
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 7 donor
1 8 acceptor
1 9 acceptor
6 10 14 15 18 19 22 rings
6 6 11 17 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
0342C40300000002

> <PUBCHEM_MMFF94_ENERGY>
71.7242

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18334572490756285128
10319926 262 18114454575043839650
10411042 1 17697889069034818326
11089746 13 15841546401737284090
11370993 144 18342464694683080923
11595378 159 16950835916998297812
12236239 1 16200435771086757118
12403259 415 18411422800002506982
12507560 40 18410293605454860630
13402501 40 18411136931026429929
13675066 3 18410294722389048134
14341114 176 18411144636181694384
14341114 328 17240484723669753508
15081414 286 18131073744995718640
15183329 4 14692582022252045324
15188451 53 16878223185911377403
1601671 61 18342452682277044336
17844677 252 18201163152472687196
1813 80 16587745347503941590
18785283 64 18191026914060041932
20645477 56 18412541037223482743
20645477 70 17846782867223926614
21033648 29 18342163475536248920
21065199 12 18335140877589702579
22122407 14 17346612876112220001
23557571 272 18187655690732659606
23559900 14 17970356922750040095
3545911 37 18341896298784903320
5104073 3 18262518091635793138
542803 24 16056883537248675474
602551 16 17603588560180918234
9995097 60 18413389839089227642

> <PUBCHEM_SHAPE_MULTIPOLES>
434.06
14.23
2.19
1.12
3.63
0.11
0.01
-4.66
-3.5
0.44
0.17
-0.7
-0.03
2.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
949.225

> <PUBCHEM_SHAPE_VOLUME>
234

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$