146152577
  -OEChem-06142410143D

 43 44  0     0  0  0  0  0  0999 V2000
    4.9158   -3.6719    0.6426 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6991    1.7480    0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    0.1194   -1.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968    0.3269    2.5260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493    1.0297    1.8287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.2527    0.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    0.3065    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    1.0809    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278   -0.9010    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    0.4872    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9461   -0.5366   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    1.9472   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    1.0047   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    1.6317   -2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    3.4090   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099   -1.7316   -1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.4866    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    0.1308   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939   -0.4437    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6095   -2.7059   -2.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881   -1.1552   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -1.7297    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -2.0855    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    1.1392   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    2.1212    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162   -1.5779    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -1.4721    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -0.5459    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    0.4701    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799    0.1483   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8562   -0.0025   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    1.9794    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404    1.9368   -3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    0.5642   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    2.1675   -2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295    4.0718   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    3.6108   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    3.7043    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713    0.8509   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -0.1796    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8752   -3.5704   -2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855   -1.4168   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -2.4410    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  3  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152577

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.3
11 0.2
12 0.34
13 0.57
16 -0.2
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.18
21 -0.15
22 -0.15
23 0.18
3 -0.57
32 0.37
39 0.15
4 -0.21
40 0.15
41 0.18
42 0.15
43 0.15
5 -0.21
6 -0.73
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 6 donor
3 12 14 15 hydrophobe
6 17 18 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61C8100000002

> <PUBCHEM_MMFF94_ENERGY>
57.6885

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18130516227880443694
10319926 262 16271651083293686574
10622 236 18200577207776794095
11545043 162 16128386968809811417
11796584 16 17846787260500332953
12107183 9 17976553710202227001
12342043 65 16734703907473389993
12596602 18 17632856426020148114
12616971 3 18341907298549693585
12633257 1 17560808684304965897
12788726 201 17487343887646458191
12839892 36 17489588948361011719
13103583 49 17987803999081562688
13167823 11 18412834598559976433
13583140 156 18045226183190126493
13911852 28 18264205803730993906
14178342 30 16988295200715855881
14251757 5 13984650439737867231
15188451 53 17632565055438923423
15806764 133 16081095908948515077
17349148 13 18202284727643011335
17357779 13 17313104129020041524
17857418 61 18341891887721764483
18186145 218 16515972557438478553
18222031 100 18335132060327591354
20626108 58 17917429869257892305
20645477 70 17749675189637429105
20693207 138 16371310907656359897
20775530 9 17897729747830215802
21065201 7 16773536403229524461
21728266 224 17917990603324407395
23559900 14 17531820163386879532
314194 84 18334863788133180650
3421961 26 18260558792639464456
3882209 13 16159298458330704138
437795 70 17386829648502102589
4463277 69 18114181908759839300
46194498 28 16226913166329468741
465052 167 18264224555341651402
5104073 3 16917068897476724187
5281201 14 16154000139592610509
573450 72 17917999373610715801
57634706 229 10806497893480173138
59025328 239 18263624308103468941
602551 16 16988848314772111319
7471813 234 18409732858820292104
960060 61 17749104487204715342

> <PUBCHEM_SHAPE_MULTIPOLES>
448.52
13.55
3.35
2.04
11.75
0.96
-0.2
11.89
-1.79
-3.32
-1.14
3.14
0.15
-4.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
912.244

> <PUBCHEM_SHAPE_VOLUME>
260.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
