146152652
  -OEChem-06142410153D

 46 49  0     1  0  0  0  0  0999 V2000
   -0.7410   -3.5764   -1.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238   -1.2848   -1.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793   -0.6123    1.5274 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    0.4177    1.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556   -0.6766    2.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -0.3105    1.4457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -1.4667    0.5793 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0294   -2.2026   -0.7225 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5861   -2.9500    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -0.4979    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614   -2.4345   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    0.6004   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -0.3251    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182   -1.2873   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -1.4399   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549    1.1849    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9365    0.9820    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    1.1633   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    2.3194   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906    0.6170    2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378    0.9793    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    2.3015   -1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    2.8681   -1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    2.2834    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450    3.3476    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -1.1926    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -2.0610   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -3.2887    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -3.6247    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051   -0.3909   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -0.3483   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -2.1092   -2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -2.4017    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804   -1.4925   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646    1.2314   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589    1.7887    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    0.7384   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    2.7611   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.5599    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -0.1603    2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    1.6001    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117    0.7293    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379    0.2037   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    2.7487   -2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    3.7515   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9883    4.2917   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  3  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152652

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
90
46
109
25
81
112
9
75
72
104
56
6
42
17
35
111
79
13
70
30
60
96
48
100
87
8
63
77
114
105
26
86
21
47
29
34
103
24
108
64
12
5
73
88
7
106
89
28
22
82
37
85
57
49
10
98
102
83
107
23
32
38
54
14
11
31
19
92
76
18
97
55
27
113
41
80
91
52
16
40
84
95
51
69
39
68
66
2
44
4
61
78
58
20
101
71
36
15
62
99
45
33
43
65
59
67
94
50
3
110
74
93
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.2
11 0.63
13 0.23
14 0.3
15 0.09
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.73
20 0.26
21 0.2
22 -0.15
23 -0.15
24 -0.2
25 -0.18
26 0.1
27 0.1
28 0.1
29 0.1
3 -0.71
30 0.37
37 0.15
38 0.15
4 0.31
44 0.15
45 0.15
46 0.18
5 -0.21
6 -0.21
7 -0.01
8 -0.1
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 25 hydrophobe
1 3 acceptor
5 3 4 10 12 16 rings
6 12 16 18 19 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
08B61CCC00000001

> <PUBCHEM_MMFF94_ENERGY>
33.357

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17561084713405491611
10615611 76 18115592697915669860
10674148 151 18263098729467657500
10763959 59 18337963268045418230
11370993 144 17240481428939019386
11640471 11 18343298201653826886
12403259 118 18334855056364350179
12403259 327 17240490178046111027
12422481 6 18114176393990754669
12633257 1 17240480320964083379
12788726 201 17691403431413993366
13583140 156 17023443322911762626
13828863 39 17170695546447249580
13965767 371 18337935840859045578
14117953 113 18340487742479947581
14251757 17 15266800904215314670
14251764 38 18049450249525349753
14294032 229 18129388258073748287
14739800 52 17623836234832877720
14950920 106 17313099799798359785
15238133 3 17967822600013451644
15342168 16 18412263939267028159
15475509 8 18408892824474864910
17810953 82 18339644434531176837
193927 3 11818995184292178507
20511986 3 18335690663437142449
20715895 44 18267300924937215513
20739085 24 18335130956996328178
21475661 188 18116436947332378029
21756936 100 17973739261651945124
21864079 5 18264499536174654188
22122407 14 18115033008154175737
235170 7 14764073410165337154
23559900 14 18120110389959018471
245318 6 18336278885431645061
3472631 163 17561073743805920529
38570 142 17534079720528427388
445580 8 18410295826016405444
469060 322 16233364207261087482
474 4 18335135423044800026
5048184 11 18342182210220250775
513202 73 17753865257480893410
57724786 102 18040720285565465748
5895379 119 17986963045076115504
6034566 193 18270133404371245209
633830 44 18334862748619427526
6523845 18 17914085167454737559
7064713 232 18340759429420953388

> <PUBCHEM_SHAPE_MULTIPOLES>
483.71
13.17
3.9
1.79
14.4
0.12
0.09
-14.33
4.75
1.15
-1.8
-1.27
0.06
-1.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1024.894

> <PUBCHEM_SHAPE_VOLUME>
272

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
