43698609
  -OEChem-06192423213D

 24 24  0     0  0  0  0  0  0999 V2000
    4.7158    1.4291   -0.6393 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -0.3966    0.5409 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    0.8391    0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -1.0988   -0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    0.6583    0.1020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    0.0169    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    0.7571    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    0.1162    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -1.3645   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -1.2652   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -2.0053   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881    0.0856   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    0.3551   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660    1.1127    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514    0.7605   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    1.8345    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -2.0056   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.8051   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -3.0818   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    1.6660    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -0.1976   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    2.1520    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273    1.5158    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667   -0.2658   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43698609

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
10 -0.15
11 -0.15
12 0.62
13 0.96
14 -0.14
15 -0.3
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.34
20 0.37
22 0.15
23 0.15
24 0.15
3 -0.36
4 -0.57
5 -0.55
6 0.12
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
029AC9B100000002

> <PUBCHEM_MMFF94_ENERGY>
44.7704

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18408890641587207173
11401426 45 18202278108660408737
11471102 20 18341610374200994519
12644460 14 18187645739436204202
13380535 76 18411983563612268282
14911166 2 18131073748884146544
14943859 89 18131631205342274710
15196674 1 18411136956590563766
17834072 33 18059849576360048495
17834072 8 18271534121939373934
17834076 25 18342737404016629801
18186145 218 17561361815968195585
187816 3 17489872639192479248
19784866 9 18337106778552216979
200 152 17846494829578949969
20279233 1 18041007211235249291
20645477 70 18200594675144776239
212847 35 18411417315408573088
23402539 116 18130780179078992612
23402655 69 18200868475436629525
23559900 14 18059856208064113368
2916195 48 17917136321265184944
293599 30 18411421738976890020
3071541 37 18410296869909853158
3545911 37 18412265026209940065
366044 4 18411981368635767947
4072396 5 18339348678830288330
42630746 31 18342738464462413742
42788 4 18334858311896910145
449060 50 18335986389774022221
449060 62 18340769256342958947
4990 188 17704077295582136916
5104073 3 18336263526184918258
58051976 378 18342739585474985477
7364860 26 18198905807809425630
81539 233 18334856082561197631

> <PUBCHEM_SHAPE_MULTIPOLES>
277.43
10.24
1.55
0.64
3.76
0.57
-0.01
-4.49
-0.53
-0.37
-0.11
-0.16
-0.03
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.536

> <PUBCHEM_SHAPE_VOLUME>
158.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
