61375
  -OEChem-10271500563D

 27 27  0     0  0  0  0  0  0999 V2000
    0.7106   -0.9302   -0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690    0.5946    1.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -0.3998    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    0.9660   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -1.3799   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    1.5330   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463   -0.8129    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    0.5528   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -0.1626    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -0.3985   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    0.4375   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -0.2900    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    0.8761   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    1.6918    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228   -2.3289    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -1.6219   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    2.4755   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    1.7645    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -0.7208    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -1.5083   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179    0.9611   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    0.4357   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -1.4603   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -0.1438   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    0.2012    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    0.2468   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    1.5065   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61375

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
6
2
20
27
14
5
25
8
3
12
7
26
4
22
13
21
18
15
10
17
19
16
23
11
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
2 -0.57
3 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000EFBF00000001

> <PUBCHEM_MMFF94_ENERGY>
9.01

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335975454534027113
11062470 55 15357695288431253327
12897270 3 18413386527410940575
12932764 1 18131343120268626619
13024252 1 16877947144220860691
14325111 11 18336548226840335854
14993402 34 18040151820894817077
15775835 57 17895193259887005485
16945 1 18410002248111693179
190213 19 17458348541502423910
20201158 50 17989490701548011558
20279233 1 17917988378257093358
20871998 184 18342463685629894007
21293036 1 18060140942409110252
21501502 16 18267864969553253307
23402539 116 18335132120678660214
2748010 2 18122332751781331561
3248919 1 17530958081624212626
369184 2 15285636573612550361
528716 315 18261401060910178311
6333449 129 18412543210830258407

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.3
1.33
0.82
3.86
0.09
0.09
0.63
-0.96
-0.93
-0.03
0.33
0.06
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
415.968

> <PUBCHEM_SHAPE_VOLUME>
128.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
