527144
  -OEChem-10241501413D

 34 34  0     1  0  0  0  0  0999 V2000
    2.2011    0.0091    0.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    0.9419   -0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -0.6004   -0.0154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5083   -1.5070   -0.4954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9393    0.4848   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -1.4211    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    1.4276   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    0.7177    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.5745    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524   -0.6786   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -2.5762    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180    1.5376    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    0.7895    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    1.4494    1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -0.0984    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -2.0216   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    0.0215   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.1139   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -1.9922    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -2.1421   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064    2.0131   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042    2.1381    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651   -1.0580    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -1.3622   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    0.0166   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -3.3073    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -2.1378    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -3.1375    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    2.4017    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034    0.9643    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262    1.8996   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    0.6894    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    2.0877    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552    2.0717    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
527144

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
58
47
68
46
56
54
20
18
31
48
51
13
21
28
7
17
63
10
23
43
33
34
12
9
67
69
45
25
71
15
50
1
59
29
3
30
57
35
65
41
49
60
14
36
26
8
5
44
52
42
55
40
19
53
66
16
22
62
4
11
32
39
37
24
27
70
38
6
61
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.28
12 0.14
13 0.66
14 0.06
2 -0.57
23 0.15
6 0.14
7 0.14
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00080B2800000002

> <PUBCHEM_MMFF94_ENERGY>
17.25

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18265052440363178341
11127187 94 10375881787405466129
11132069 177 18260547831407989237
11543360 7 16630518544853448165
11769659 78 7853563596199978887
122479 349 18270397316841495560
12251169 10 17821449070830735444
12346645 44 18410856559761342763
12382932 28 18260554402876555667
12824470 246 14780695878910290707
13764800 53 18410579495700104121
14178342 30 18040725766228682507
14251710 61 11025796479022797737
15219456 202 18340494382536024391
15775835 57 18411420609178769682
16945 1 18041010518254630615
17834072 14 7997973448944150122
17834072 32 18337958999154413724
17846911 113 18408599270995290437
1798214 55 18413105061050863240
18186145 218 17632585984724632642
19107657 162 11530751613948289928
19784866 170 18114473283573013221
20281407 28 10665214939650203468
20528008 55 18336547119123817477
20671657 1 18270677541714041978
21501502 16 18338789031738658067
21524375 3 18412821400152102638
21618674 25 18411133602764177841
23382010 3 14548727456653751934
23403322 49 8430054074020031192
23500284 214 18271801384663625576
23557571 272 18269853041369162079
23559900 14 18262526879102178014
25 1 18131351903882662504
27216 239 18054496169786778048
2748010 2 17607245351345166567
305870 269 18334572421694085650
4463277 69 11891337551662417753
449060 50 18410019797580303053
449060 62 18339084791628493021
5104073 3 18190470351165439553
7364860 26 18195528086640415478
76465 3 8502366690236115657
81228 2 17833255803232268222
90316 7 17313374634755962005

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.38
2.13
1.04
0.71
0.87
-0.05
-5.16
-1.47
0.21
-0.41
0.61
-0.21
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
543.121

> <PUBCHEM_SHAPE_VOLUME>
165

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
