146152597
  -OEChem-06152423313D

 47 49  0     0  0  0  0  0  0999 V2000
    1.4475   -0.7604    0.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624   -2.3108   -0.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418    0.1549    2.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    0.7418    1.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.4832   -0.7378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799   -0.0508    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986   -1.3658    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252    0.6715   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4791   -0.5338   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6691    0.8475   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755   -1.2352   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    1.7297   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507   -0.3584    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    1.0423   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278   -1.2102   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0245    0.1086    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -0.9526    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757    1.8169    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529   -0.1707    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    1.2132    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -1.1031   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -0.1021    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0470    0.8527   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8854    1.4581   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099   -1.9369    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -1.9709   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3969    0.6269   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6146    1.7397    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3783   -1.1416   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3332   -0.4375   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5705    1.3208   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154    0.7511    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -1.5542    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   -2.1367   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4645    2.0291   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    2.6417    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -0.6648   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -2.1996   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2545    0.1516    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0651   -0.9487   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260   -2.0333    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    2.8993   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    0.5279   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    1.8611    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    0.4159   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840    0.6081    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6290    1.9952   -1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  3  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152597

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
20
108
130
17
13
28
112
96
72
55
101
117
21
102
82
39
51
107
48
3
66
104
92
75
123
119
85
25
5
76
29
59
126
40
7
78
84
110
24
129
34
69
22
12
58
52
11
103
114
65
37
125
32
115
88
121
36
50
93
70
16
120
89
47
9
67
116
62
90
87
100
94
80
43
105
95
33
56
15
4
8
71
118
77
122
81
30
97
99
26
23
124
57
68
113
6
19
111
49
63
109
74
91
18
98
79
46
73
45
35
83
61
41
64
10
14
2
27
60
128
54
127
38
44
106
42
31
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
11 0.14
12 0.14
13 -0.14
14 -0.14
15 0.3
16 0.2
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 -0.15
21 0.57
22 0.34
23 -0.2
24 -0.18
3 -0.21
4 -0.21
41 0.15
42 0.15
43 0.37
44 0.15
47 0.18
5 -0.73
6 0.23
7 0.09
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 24 hydrophobe
1 5 donor
6 13 14 17 18 19 20 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
08B61C9500000001

> <PUBCHEM_MMFF94_ENERGY>
41.1761

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17676203563964823805
10625338 86 16515677824234991557
106641 1 17894354406473708795
10670039 82 17417816110892166105
11135609 127 17774431811435859536
11315181 36 18131355232814659155
11796584 16 16988567944340786214
12082328 90 11240006633603564707
12236239 1 18343022215687128826
12838862 33 18341316855819916768
13668630 136 11959733772043193717
14118638 360 16128383631968564311
14251764 18 17489592250842513787
14933364 13 18333732424663784566
15142383 8 18187365428849063940
15183329 4 18060706087164789826
15301273 46 17385725781313309039
15350500 55 17749661897483944021
15461852 350 17632856447832399677
15716309 27 11891329863639146530
1577012 14 18410566310261729691
15849732 13 18334859428662052725
1818759 1 8718830920114083896
18335252 114 18343016688022235204
19377110 9 12396293738564792630
19489759 90 15698286611573936427
20281389 69 18413106169241992480
21033648 29 17895744205465071172
21150785 3 14764347141257913053
21315759 40 17346599655791308127
21344244 246 14261081947352087189
21585482 111 18190738627877441733
21792934 111 18340195329365648728
22224240 67 16443065010704700691
23536379 177 18060143154628666530
23559900 14 17346027991401939610
29717793 49 17775577451206839230
335352 9 18344145899285267412
3633792 109 18342178825891529595
4073 2 18114467880873914090
437795 83 18269266877941224877
59755656 215 16415491428518442214
59755656 520 18187642531201576891
6009941 240 17821734952802510521
6328613 192 18271812354142163320
9953998 17 15430038785752463377

> <PUBCHEM_SHAPE_MULTIPOLES>
467.23
26.84
1.71
1.04
18.6
0.02
0.23
-10.34
-5.83
-0.73
-0.23
1.64
-0.09
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.526

> <PUBCHEM_SHAPE_VOLUME>
264.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
