97897
  -OEChem-10261502583D

 40 41  0     1  0  0  0  0  0999 V2000
   -0.9419    0.3981   -0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -1.5893   -0.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.6308   -0.5302 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6772   -0.3210   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567   -0.6803    1.2145 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2758   -0.3128   -0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4220    1.6080    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.1911    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    0.6943    1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    1.3544   -1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    0.3541    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -1.5260   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -0.3664   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    0.5378   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785   -0.2545    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776    0.6638    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -1.3856    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -0.9195   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    2.0911    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    2.4117    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -2.2469    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729   -1.1059    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.0384    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    0.6775    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    1.9874   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    0.6480   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    1.9978   -2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    1.2499    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541   -0.3431    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    0.6527   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376   -1.1958   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -2.2174   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295   -2.1130   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    1.1533    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    1.1903   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193   -0.8732   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249   -0.9406    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6972    0.0757    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6821    1.2685    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790    1.3400   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97897

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
39
33
51
52
23
6
48
43
15
40
45
25
36
44
8
42
31
19
47
35
30
41
38
10
13
14
20
3
4
34
12
50
11
16
21
2
9
37
24
29
18
49
17
32
22
28
7
27
5
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00017E6900000001

> <PUBCHEM_MMFF94_ENERGY>
57.4672

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 15068620495939324820
12251169 10 17676203585218140127
12423570 1 17539159515735332450
12500047 106 17988356070020356391
12725867 57 17775004570556085680
12932764 1 16226035734829082487
13134695 92 16845566500781166392
13380536 305 17603591862984083014
13571099 22 17560806515330708454
14115302 16 18411708698505310567
14252887 29 17749108859417963170
14344429 50 18272367585691089896
15048467 5 18412825820069050028
15775835 57 18410008866429507987
16945 1 18265591317457331240
18186145 218 18040991856685045847
200 152 11095883761678059607
20233049 118 18413387613964118881
20279233 1 13110962050497508333
20559304 39 17385715872639082405
20645477 70 17346322552822578974
212847 35 18201722830035737737
21503847 285 17894636946027399781
2255824 54 17458348584314875518
22892500 29 17203319035616583888
23402539 116 17060330812979306981
23402655 69 17561081389295931009
23419403 2 12867678932390122692
23559900 14 18060419122877041967
3060560 45 17821447954192291206
4047638 21 16200146612292143795
474 4 16951700283382756700
522135 26 17988642978130338903
54040823 5 17603871083277121066

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.35
1.43
1.34
14.63
0.05
0.12
-0.63
0.07
-0.6
-0.17
-1.2
-0.28
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.403

> <PUBCHEM_SHAPE_VOLUME>
188.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
