146149757
  -OEChem-06142410133D

 41 43  0     1  0  0  0  0  0999 V2000
   -4.9824    1.5403   -1.3586 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413   -0.0208    0.0969 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260    1.9886    0.7772 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    1.8186   -0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -1.6290    1.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822   -1.1041    0.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678   -1.8953   -0.4254 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179   -1.8357   -1.4156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -0.5118   -1.0713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2338   -1.3089    0.9103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1974    0.6583   -0.1046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1862   -1.7357   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    0.0847    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -0.6686   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728    1.0511   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -1.2560    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.9239   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -1.1286    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319   -0.8732   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351    0.5464   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476    1.1000    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    2.4855    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    3.6181    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -0.4571   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -1.9923    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255   -1.8236    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -2.6754   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -0.0277    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    0.7000    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -1.4651   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    0.2495   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    2.4897    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    0.1175   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -1.5654   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -0.4816    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -2.1566    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    1.1694   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    0.6303   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    1.0594    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    0.4756    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215    4.6227   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  3  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149757

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.34
10 0.3
11 0.28
14 0.3
15 1.02
16 0.57
17 0.06
18 0.09
19 0.23
2 -0.34
20 0.09
21 0.2
22 -0.2
23 -0.18
3 -0.34
32 0.4
4 -0.68
41 0.18
5 -0.57
6 -0.66
7 -0.21
8 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 23 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
7 6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
08B6117D00000001

> <PUBCHEM_MMFF94_ENERGY>
58.0591

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18411135840062506163
10319926 262 14274003369573428490
10968037 57 10591769795902199771
11089746 13 18335979766665751074
11112241 14 18268419312550884916
117089 54 10666595905234801824
12403259 415 18335714861783709914
12633257 1 14707214326840569018
12769317 202 18130506457325717344
13288520 33 10735866271275324579
14739800 52 18041547075433720704
14790565 3 18196658385000016297
14848178 96 18411982481696955640
14950920 106 12685089289436786644
15342816 4 13686294639494231934
15961568 22 18335137639833663076
17844677 252 18340776965709216818
17857418 61 8790889588215452680
17870717 6 13758076303141586621
17959699 21 18342457032667069024
1813 80 13758070792619652618
18186145 218 18040435469368098542
18222031 100 12679459790087352114
193927 3 11815890180260746351
19784866 170 16298679261248662619
19784866 240 11167936987670931179
200 152 11815598771578821223
21033648 144 18335132098686774991
21033648 29 17168418277530077677
21033650 10 14548478915533987186
21315764 268 18334852775921611684
21641784 216 16200164178977443320
22079108 93 17821734922774928675
22849339 104 15267054916907397996
23198884 109 17988644039203590791
23227448 37 18408322211439898733
23559900 14 17988357088439483802
23569914 2 17758065511288286876
23590187 198 9511461134748008767
245318 6 17462577418401726660
25122255 55 9871752416099328072
2838139 119 18266456508327966925
2916195 48 18261109703287527088
3004659 81 17274261630918544214
3472631 163 18411696573701844868
34797466 226 18201725045885519231
3680242 22 17749104466109985816
474 4 17240777141811930806
5104073 3 18113617898044767002
543368 44 18341047501641646849
57483677 66 8862939476744188042
57724786 102 18201731617327906728
60123966 16 18272653407775877148
633830 44 18409725149738831830
90127 26 18336274482973920506
960060 61 16200150980717073406
9658208 31 17749685038367217530

> <PUBCHEM_SHAPE_MULTIPOLES>
424.83
14.59
2.82
1.2
9.75
1.89
0.09
10.58
-1.15
3.81
0.02
-0.4
-0.32
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.765

> <PUBCHEM_SHAPE_VOLUME>
242.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
