146152622
  -OEChem-06142410153D

 41 43  0     0  0  0  0  0  0999 V2000
    0.6260    2.6523   -0.1180 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -1.2096   -0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974   -0.3062    2.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    0.6005    1.4306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164    0.2402   -0.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    2.3915    0.5341 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    3.3011    0.4078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -0.3181    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -1.3393   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062    0.1579   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736   -0.7499   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464   -0.8291    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -0.0765   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1079   -0.3353   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    1.0573   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    1.1273    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -0.0156    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   -0.4035   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -0.7418    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378   -1.5176   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    0.3494   -2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1407    0.0646   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470   -1.8559    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098   -2.2439    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -1.8414    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105   -2.1237   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821    0.3276   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765    1.1353    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -0.2644   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -1.5515   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9727   -0.9970    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070   -1.8030   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    1.2060   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -0.4536    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387   -1.8350   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553    0.2808   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638   -0.0501   -2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    1.4022   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.4215    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -3.1116    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0567    0.4195   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  3  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152622

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 0.18
10 0.09
11 0.3
12 0.2
13 0.71
14 -0.2
15 -0.05
16 0.17
17 0.05
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 0.14
22 -0.18
23 -0.15
24 -0.15
3 -0.21
33 0.37
34 0.15
35 0.15
39 0.15
4 -0.21
40 0.15
41 0.18
5 -0.73
6 -0.23
7 -0.22
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 22 hydrophobe
1 5 donor
5 1 6 7 15 16 rings
6 17 18 19 20 23 24 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>
08B61CAE00000001

> <PUBCHEM_MMFF94_ENERGY>
40.5274

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18114189622494755361
11186622 174 18412539925312204229
11719270 70 17703790319486082687
11796584 16 16950288424605827627
12166972 35 17917994979664207737
12236239 1 17847061099658200615
12403260 363 18202005426141590937
12553582 1 18340763763612725942
12616971 3 17917423264014604341
12633257 1 18342189846788147835
128620 24 10665225972978166186
12916748 109 15051735274507781291
13533116 47 18409164441689221801
13583140 156 18192723455989675825
13782708 43 18187644739320974203
13878862 14 18268971229070972285
13911852 28 18267022748052601218
13914758 101 18339642244815066297
14617045 38 15863788370467986675
14739800 52 16701166646705316064
15183329 4 18334857191564495857
15188451 53 17561360656490685675
17349148 13 17846499236020255933
173720 79 17203606008652476479
1813 80 18270971154832417940
18222031 100 18272657835180302772
19078846 21 18341339890299003352
192875 21 17846785126334428793
20028762 73 17918276441603295791
21304303 94 14779543444606037192
21344244 181 13190620477749861192
21344244 78 17988913475239623080
221357 26 18187362108317208657
2215653 11 17603584132306967155
23559900 14 17988370376577154463
3004659 81 18131636707427574017
3411729 13 18199464553649201720
4325135 7 12031782574546628783
465052 167 18411142432927216806
5104073 3 18129387154187863675
59755656 215 17676202438831598731
8509985 295 18412826893135277188
960060 61 17749113300625234618

> <PUBCHEM_SHAPE_MULTIPOLES>
466.98
16.41
2.35
1.48
30.84
1.75
-0.02
-6.74
1.66
-3.62
-0.54
-0.8
-0.22
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.763

> <PUBCHEM_SHAPE_VOLUME>
266.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
