146142383
  -OEChem-06142410133D

 40 41  0     1  0  0  0  0  0999 V2000
   -5.0055    1.3908    1.4764 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9757    0.6049   -0.3111 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255    2.7527   -0.1095 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -1.1753   -2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -1.3909    2.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    0.0684   -0.2510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -1.3490    0.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870   -1.6637   -0.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -1.8585   -1.0711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -1.5321    0.6592 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4468   -0.7668   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -0.1969    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -2.2176   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645   -0.9965    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -1.0698   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -1.0651   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046    0.6299   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -1.2927    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    1.3726   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    1.4629    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1029    1.5325    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    2.8235   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225    3.9366   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -2.1175    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220   -0.2799    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    0.6144    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -2.7798    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015   -2.8715   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -0.2049    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -1.9304    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -0.1339   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -1.8785   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    1.1138   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178    0.6192   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -1.1956   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527    2.1409   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626    1.4845   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3517    0.9787    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    1.5162    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    4.9239   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 23  3  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146142383

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
38
35
45
43
61
46
60
66
59
29
57
49
32
22
5
37
50
74
54
25
52
8
51
40
31
26
56
63
62
71
48
44
73
18
69
19
34
64
39
55
15
3
65
42
7
1
16
9
28
14
21
27
17
58
47
20
23
13
72
12
68
41
36
53
70
11
30
33
24
6
67
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 0.3
11 0.23
12 0.3
13 0.06
14 0.09
15 0.57
16 0.06
17 0.09
18 0.57
19 0.3
2 -0.34
20 0.2
21 1.02
22 -0.2
23 -0.18
3 -0.34
35 0.37
4 -0.57
40 0.18
5 -0.57
6 -0.66
7 -0.73
8 -0.21
9 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 23 hydrophobe
1 4 acceptor
1 5 acceptor
1 7 donor
5 6 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B5F4AF00000002

> <PUBCHEM_MMFF94_ENERGY>
26.9824

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14779556681400012398
10319926 262 13262943071353840810
10595046 47 18341044237382366094
10613725 11 17560797667598001275
11089746 13 18333725802515680842
11796584 16 13254499938881038335
12616971 3 18334850576724289202
12623949 98 8718834210786825560
12788726 201 17773030844020519969
13885169 86 18410863139957546449
13911852 28 9583529706838324930
14251740 57 9583524205359908036
14790565 3 18337674096830314945
14848178 5 10951758686160246569
14950920 106 11674866810666756758
15183329 4 17988081063185310946
15188451 53 11025804206164491035
17844677 252 18410300228574402018
17857418 61 9583508824422663999
17913733 40 16660641817442943923
17959699 21 18411418410445586802
18222031 100 12751517384199172178
19377110 9 12035740855119701214
193927 3 12967130544695457498
19784866 240 11239986868095418539
200 152 12175608569648059187
20281389 69 18260829254866028851
20691028 202 18333734606645003261
21033648 144 18187356662193247870
21033648 29 17677061234658512466
21315764 268 18261389997375481156
21756936 100 18187083910780665083
22079108 93 17240492385822948459
22849339 104 15769487733472333469
23198884 109 17417525809826051331
23559900 14 16701437010248424467
23569914 2 16881276439302209717
23590187 198 9655577426572489395
268830 7 18188196659391957114
2748736 6 18264763445474420776
2838139 119 18335983069205237077
2916195 48 18260269659081670875
3004659 81 17631452272505179910
3472631 163 18411699863646852071
34797466 226 18202571678244166646
393628 179 17766550632326628504
393628 194 17973165320999572556
44317340 157 18201722872869281890
445580 167 18341324587615228287
5104073 3 17821725065993802938
543368 44 18408881871643647453
59755656 520 17531253811798384811
633830 44 18335415768809089306
6898599 12 18200310043145375239
7970288 3 9438816388695684993
8863177 126 9511197239652871240
960060 61 16487256547878458306

> <PUBCHEM_SHAPE_MULTIPOLES>
419.85
17.34
3.39
1.22
5.86
3.08
0.04
13.77
-2.66
3.49
-0.22
-0.85
-0.42
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.053

> <PUBCHEM_SHAPE_VOLUME>
244.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
