146152965
  -OEChem-06142410173D

 55 59  0     1  0  0  0  0  0999 V2000
    2.9276   -3.9744   -1.3951 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983    0.7502   -0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    1.4788   -2.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    1.4250   -1.1776 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    2.2486    1.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    1.0135    1.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181   -2.6409   -1.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300   -2.8739   -0.5668 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    3.0612    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    3.1501   -0.1213 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7915    4.0534    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    1.9391    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    3.6067   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    0.8504   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    2.4766   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    2.0471    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    1.0124   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191   -0.0715   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    0.1698    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -0.4101   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -1.5277   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -1.2420    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5553   -1.1954    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9442   -0.5704    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.9356   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289   -1.9213    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -3.3086   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856   -3.2942    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5418   -0.2829    2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069   -3.9879    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0332   -0.0460    3.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597    3.6309   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258    3.8740    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    5.1051    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    2.3645    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073    1.4950    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    4.3531   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    4.1125   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    0.1072    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296    0.3303   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    2.0115   -2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    2.8752   -2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    0.2741    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -0.9629   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573    0.4796   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -0.6863   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970   -0.5155    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -2.1014    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6021   -1.2469    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8842    0.3563    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -1.4418   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -1.4011    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916   -3.8234    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -5.0568   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4688    0.1640    4.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  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 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 29  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 31  3  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152965

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
32
58
160
23
150
121
63
111
28
151
79
106
49
47
159
20
127
105
144
146
161
112
50
24
91
11
95
35
134
136
163
37
46
153
155
131
76
114
17
26
71
45
73
119
93
14
80
125
51
3
96
135
157
72
97
99
120
142
154
116
18
130
107
145
30
137
19
124
165
100
167
122
53
74
56
102
138
128
4
92
143
84
110
77
6
108
27
83
52
87
29
59
65
64
54
70
78
101
55
7
34
164
13
89
149
42
33
139
123
68
8
86
43
166
133
94
57
81
16
75
109
126
156
85
152
31
10
48
22
118
39
41
25
40
147
113
44
148
15
141
12
162
132
67
36
117
21
88
69
129
1
62
66
61
158
115
82
103
38
9
140
98
90
2
60
104

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 -0.01
11 -0.2
12 0.09
13 0.09
14 0.3
15 0.3
16 0.39
17 0.57
18 0.06
19 0.43
2 -0.28
20 0.09
21 0.23
22 0.05
23 0.09
24 0.2
25 -0.15
26 -0.15
27 0.19
28 -0.15
29 -0.2
3 -0.57
30 -0.15
31 -0.18
32 0.1
33 0.1
34 0.1
4 -0.66
5 -0.34
51 0.15
52 0.15
53 0.15
54 0.15
55 0.18
6 -0.34
7 -0.21
8 -0.21
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 31 hydrophobe
5 2 5 6 16 19 rings
6 22 25 26 27 28 30 rings
6 4 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B61E0500000005

> <PUBCHEM_MMFF94_ENERGY>
50.7453

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18200864090602503222
10190108 129 18412546531505025708
10258939 38 17896296135176593520
10908659 184 18339070484861374243
117089 54 18410570665459041750
11828042 200 17981336595471025574
11828532 37 17459187550716926803
12107183 9 18272660043547691865
12623949 98 18261955279226735709
1361 2 18339918341918144642
13782708 43 17967248689825814905
13785724 45 18200606799604870102
14040221 304 8717133085825769803
17492 89 18338784612612390828
19301679 30 18410014303995664281
1979834 28 18339912831638432928
20775530 9 18339348670477704574
21315759 227 18120073006626594574
23559900 14 17766246832320409608
25269216 80 16515695415972414943
3459 39 14548747226662567477
3991529 202 18338248051133495187
4435113 14 17823428256528575411
4573279 150 18123769573272357937
46194498 28 17676761059210241692
50009960 94 17608332863035466618
50080093 196 18051390058097876254
513202 73 18261114050570358289
5309563 4 18340759361086553286
613672 6 18052791703868465990
7918774 8 17530971310714198041
86090 222 17676493864746329579
9555976 147 17561091349858373355
9980921 177 17273159941974132883

> <PUBCHEM_SHAPE_MULTIPOLES>
594.05
18.78
5.63
1.98
29.58
0.36
0.45
17.94
12.63
-8.73
-1
4.01
-0.33
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1267.557

> <PUBCHEM_SHAPE_VOLUME>
331.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
