154884287
  -OEChem-06142410183D

 43 45  0     0  0  0  0  0  0999 V2000
   -1.3479   -2.4627   -1.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -1.6493    0.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7984   -0.8548    2.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166   -1.1329    1.1492 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    1.1320    0.5855 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7757    2.6062    1.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -0.3912    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -1.1389   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    1.0608    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -0.9224    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -2.4316   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -0.6844    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.7489   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375   -1.5918   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.5420    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -0.6756   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.3088    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    1.2930   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072   -0.7865   -1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    0.0468   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819    0.9818    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5878    2.7260   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155    1.8773    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7398    3.8962   -1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -0.8470   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -2.2114   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    1.5417    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1119    1.5642    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146    0.1354    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -1.2193    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -3.2707   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -2.8603    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -1.1945    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   -0.3564    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -0.9957   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -2.2831   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    1.3528    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    0.8990   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3843    0.8088   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934    0.8294   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007   -1.5297   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149   -0.0466   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8746    4.9343   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  2  0  0  0  0
  6 23  3  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 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  3  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154884287

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
106
37
40
125
5
65
104
67
81
73
70
124
142
78
147
31
45
68
120
145
34
129
75
48
94
43
137
71
38
21
69
7
132
42
32
79
146
72
62
118
35
12
122
89
61
141
41
44
76
20
29
108
39
23
51
17
119
93
114
80
113
63
82
57
60
105
4
140
6
90
13
74
115
3
64
117
139
144
133
55
15
143
116
100
98
10
8
107
50
102
33
126
27
121
30
24
87
59
9
123
136
18
47
66
19
28
110
135
101
85
92
112
16
86
54
49
11
127
58
77
128
99
22
36
53
14
130
26
56
25
84
83
91
131
88
2
138
46
111
97
134
109
103
95
52
96

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.06
11 0.3
12 0.3
13 0.57
14 0.14
15 0.14
16 -0.14
17 0.17
18 0.2
19 -0.15
2 -0.66
20 -0.15
21 0.38
22 -0.2
23 0.48
24 -0.18
3 -0.21
4 -0.21
41 0.15
42 0.15
43 0.18
5 -0.62
6 -0.56
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 24 hydrophobe
1 5 acceptor
1 6 acceptor
6 5 16 17 19 20 21 rings
7 2 11 12 14 15 16 17 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>
093B58BF00000001

> <PUBCHEM_MMFF94_ENERGY>
43.0073

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.457

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18336549438258471146
10498660 4 18338519630141467113
12403259 118 17894636976128834405
12403259 415 18411426102436842062
12633257 1 15719400537994540567
12788726 201 15122972624123556434
13073987 5 17967812743353807611
13103583 49 15647061473174687783
13257819 101 18343581854199490917
13947920 24 18341328916589523609
14341114 328 16371015091799548247
14739800 52 18041551430641198529
14950920 106 13768510643110131581
15081414 286 18202014239071506400
15183329 4 17561091301732492002
15238133 3 17530690900593808908
17138139 8 13182727122481010229
18222031 100 11239731777208607626
19438510 23 18115026278367606473
20281389 69 18411984688909115106
20511986 3 17845925330096204034
21033648 144 18202004356452056711
21033648 29 18334861606347770871
21196832 93 10447635946742685952
21279426 13 18269563753762472542
21859007 373 18335414613578697660
220451 1 13326587245365654111
23559900 14 17605850118255823343
23569914 2 17979311427040989689
2838139 119 18412256242305559356
2916195 48 18410858784448978627
34934 24 17846221120119894942
392239 28 15574714703162186725
44062 13 11455885842002173041
465052 167 12252178589528887690
497634 4 17489592273488631075
5104073 3 17603865551348811795
9849439 229 17390500802306935845
999808 66 10881672490928386488

> <PUBCHEM_SHAPE_MULTIPOLES>
463.13
17.45
3.24
1.46
2.73
2.35
-0.06
16.03
-0.73
3.06
0.91
0.47
0.03
4.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.791

> <PUBCHEM_SHAPE_VOLUME>
253.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
