15834
  -OEChem-10241503243D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.6376   -0.2065   -0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    1.9617   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    0.2496   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -1.0843   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    1.0559    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    0.8000   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -1.6119   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    0.5282    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -0.8057    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    0.0752   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    0.2712   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    0.7548   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116   -0.8990   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366   -1.0893    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -1.7439   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    2.0976    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    1.8855   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   -2.6493   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013    1.1558    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058   -1.2162    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.0068   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678    0.9523    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357    0.8154   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8230   -1.6327   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815   -1.9608    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9671   -0.3866    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15834

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
17
3
30
27
4
12
29
22
2
26
33
11
13
24
18
7
6
10
34
9
19
14
21
8
23
16
31
20
25
15
5
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 -0.14
11 0.42
12 0.71
13 -0.29
14 -0.3
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
24 0.15
25 0.15
26 0.15
3 0.03
4 -0.15
5 -0.15
6 -0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
6 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00003DDA00000001

> <PUBCHEM_MMFF94_ENERGY>
30.7454

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 11095881587828710323
10912923 1 16773791532881694055
11089746 13 9079116626771094638
11287383 113 18187082883792474369
12032990 46 18410012113266697101
12596602 18 16702304593974421595
13167823 11 18412823564620265559
13955234 65 18272364313458578952
14123238 8 18413107268563469159
1420 363 18334580152719367627
14251718 22 17822012021031940196
14251764 18 18060144250277629475
14252887 29 17846224332259307094
14350574 20 18411985737181835118
14455015 7 18335707143727309995
15048467 5 11383826091669396090
15477762 27 18409168797028808812
17834072 33 18412545443875726740
193927 3 17967828162565805675
200 152 18343580737671582353
20279233 1 18113343011247025642
20432913 95 18413113861686597299
20645477 70 18411982429904354654
21267235 1 18342463617105310094
212847 35 10735879473983466106
22485316 2 18343016696922983967
23402539 116 18186514393726893301
23557571 272 17822285756214249028
2871803 45 18260544498313037291
3060560 45 12540694795812047328
33824 294 18410853244548049010
42 15 18413108342294776197
4214541 1 18340205194104076513
5104073 3 18199743661739639168
5374978 207 18413385453779964576
57483677 85 18343018938938402720
69090 78 18341889701462305918
77779 3 18341331098031475916

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
12.55
1.49
0.71
11.31
0.03
-0.05
-4.76
-2.04
-0.28
0.05
0.13
-0.05
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.239

> <PUBCHEM_SHAPE_VOLUME>
159.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
