5385520
  -OEChem-10261502383D

 30 30  0     0  0  0  0  0  0999 V2000
   -3.2274    2.2360    0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -1.0133    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664    0.1008   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -2.2781   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236    1.3087   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -3.4153    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    1.5576    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.6864    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553    2.3210    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -0.3300    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    0.8884   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -1.1585    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    0.0598   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -0.9636   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -0.6481    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -1.2772    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -0.2880   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    0.3892   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398   -2.6241   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -2.0380   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -3.7084    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -3.1195    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -4.2902   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    2.4534    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    3.1750    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138   -0.4918    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    1.6822   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671   -1.9552    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    0.2114   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288   -1.6087   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5385520

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
27
33
4
38
3
17
29
19
26
42
35
37
20
22
36
28
39
15
8
40
34
13
14
12
43
41
10
30
21
7
24
9
16
11
31
18
25
23
2
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
24 0.15
25 0.06
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
5 -0.12
7 -0.18
8 0.03
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
4 2 3 4 5 hydrophobe
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00522D3000000001

> <PUBCHEM_MMFF94_ENERGY>
23.9206

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18268984285449220072
12553582 1 18194965373031501667
13538477 17 18335983077784797524
14115302 16 18267868289747602476
14178342 30 18336528453053557154
14252887 29 17839184356748682291
15279307 12 18189336766718123914
15852999 172 17843120307548853964
16752209 62 18338500964271445517
16945 1 18192701255367370232
19766037 51 18117843428346295235
20291156 8 18123193660712160195
20645476 183 18263369083602607669
20645477 70 17330542658985045143
20871998 22 18053099815905168507
21634736 98 18262241143897470846
21665056 4 18266175028934579815
21731516 1 18268432510768672371
2255824 54 16898488512503642327
23500284 5 18336543927689147739
23532345 11 18268967869989035872
23557571 272 18273490187379320256
23559900 14 18129094534208726330
23598291 2 17823137822180921630
43471831 8 17692530010051561089
568465 68 17060619997290562110
74978 22 18411413986413474508
81228 2 18269257093419343305
81539 233 17759801447380671389
94968 8 17975413838735036647
9939556 21 18261398814874676948

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.96
3.12
1.02
1.31
0.96
0.01
2.74
0.66
-4.46
-0.3
0.56
0.12
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.186

> <PUBCHEM_SHAPE_VOLUME>
165.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
