5281727
  -OEChem-04232407213D

 35 36  0     0  0  0  0  0  0999 V2000
   -4.3185   -2.2642    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017    2.4552    0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938   -0.4926   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -0.3174   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    0.9786   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -1.4100   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -1.2008   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064    1.1877   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -0.5382   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.1459    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    0.0980    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    0.3699    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -1.1549    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.2323    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -1.3694    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    1.0178    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -0.2830   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143   -1.9780    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    3.5230   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    1.8082   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -2.4262   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -1.5194   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358    0.3258    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    1.3491    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -2.0315    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    2.2536    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562   -2.3874    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231    1.8680   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2402   -2.9382    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   -1.4410   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9695   -1.4554    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    3.5102    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    4.4578    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    3.5355   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635   -1.4503   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281727

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
1
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.03
11 -0.15
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.28
19 0.28
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.53
35 0.45
4 0.03
5 -0.15
6 -0.15
7 0.08
8 0.08
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
6 10 13 14 15 16 17 rings
6 4 5 6 7 8 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
005097BF00000003

> <PUBCHEM_MMFF94_ENERGY>
74.7616

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266459996426824015
10595046 47 18334859429004969620
10912923 1 17894628133044307968
11045515 52 18114175402312050541
11315181 36 18187083966387938124
11524674 6 16415203411885131671
12107183 9 17758953723577676258
12236239 1 17967250909754090670
12403259 415 17846491552418819640
13073987 5 18409162195764418778
13167823 11 18409445878053814322
13288520 33 18410856590300926023
13583140 156 17774992480011923500
13675066 3 17988636381366475386
14341114 176 18408889572066270004
14508225 48 18338504344659141093
15196674 1 18410855456323902336
15778101 99 18341053995310614041
17492 89 18411982416792963142
17834072 33 18408323315420690478
17844677 252 18410862074905630112
18006028 8 18339359773406176783
18927931 339 18412268350277582047
19433438 28 18272085024214091720
200 152 18273214218260753370
20510252 161 18413953888744129129
20645477 56 18338801092106974061
20645477 70 18413109446845709054
21033648 29 17489007302409435936
21065198 48 18260824865509971642
21065198 57 18411418367569760102
21065199 12 18341890792710598496
21236236 1 18342458132595453897
21267235 1 18410581712146094598
21304253 13 18272094937816580937
21315763 129 18410854361381645896
21426921 1 18410573959935834125
21709351 56 18408881833131380060
221357 26 18341330071602591304
2297311 6 18340775913494704135
2306618 200 18202007603673958721
23081809 10 17821732711441517478
23402539 116 18341326782232876543
23557571 272 18342463637941849668
23559900 14 18411691110630350081
23845131 108 17692268339813222305
245318 6 16737782690582618692
34797466 226 17774734168453613172
350125 39 18412546530724161033
3545911 37 18341050731367246272
4073 2 18186527609621156530
4214541 1 18410855434569614432
5104073 3 18341889663239766946
542803 24 13254799057741792706
559249 180 18338231562353326170
573450 72 18261946358653527818
5969126 39 18272361002286616133
6327066 14 17973157332191460341
7495541 125 17846215617770462290
77779 3 18410575072237093462
90127 26 18335995207341829072
9709674 26 18410300207068066350

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
13.98
2.62
0.61
11.03
1.94
0
-4.23
0.18
-4.26
0.02
0.01
0
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.895

> <PUBCHEM_SHAPE_VOLUME>
209.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$