146152641
  -OEChem-06142410153D

 43 44  0     0  0  0  0  0  0999 V2000
   -6.0148   -0.7606   -0.7228 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9709   -1.8393    1.1837 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810   -2.2964   -0.3563 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -0.3242    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    1.8487    1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    1.6540   -0.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -1.9184    0.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -1.1342   -0.7407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    1.6046   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    0.1303   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    2.4070   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153    0.2828   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -0.5190   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364    1.7304    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -0.5709    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    1.7236    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    0.3472    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    1.7226    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -0.3624   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828   -0.9751    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -1.3067    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291   -0.7949   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1310   -0.6491   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    2.0500   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -0.4445   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.0587   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    2.5392   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    3.4130   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227    0.3032   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -1.5427   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -0.6202    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    1.7718    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    2.2878    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -0.1024    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    0.4658    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    2.2137    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713    2.3581    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    0.7079   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965   -0.8050   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112    1.5282   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870   -2.0451    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402   -0.5196    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1084   -0.5197   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  3  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152641

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
12 0.28
15 0.23
16 0.57
17 0.09
18 0.3
19 0.09
2 -0.34
20 0.2
21 1.3
22 -0.2
23 -0.18
3 -0.34
4 -0.56
40 0.37
43 0.18
5 -0.57
6 -0.73
7 -0.21
8 -0.21
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
08B61CC100000001

> <PUBCHEM_MMFF94_ENERGY>
28.1796

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
117089 54 18043541722887634579
11796584 16 17822561824807932379
12035758 1 17845914296583632282
12107183 9 18271255919960209017
12166972 35 18187087252692346484
12596602 18 16558749070154266643
12633257 1 14476953506276576473
12760667 363 18342453755738819309
12892183 10 17988361572290220129
13103583 49 17703802426771503955
13288520 33 18335138683188390557
13402501 40 18411136948032570130
13464513 79 18410572899062841074
13631057 29 18410291385215159912
13673619 4 18413671322524374536
13690498 29 18113332007831178213
13740256 8 18411136935368850480
15183329 4 9439410116394805582
15238133 3 11959726101606000402
15510800 12 17968944235646115211
17780758 139 17989210322114970393
17857418 61 18411979178713994007
17959699 21 8790618009006578015
1813 80 17676202515950937333
193927 3 18409735071118066601
21033650 10 16226036761627297941
21054139 6 18040155094092699114
21150785 3 18041003939066262182
21267235 1 18412830196239525214
21304304 249 18341049726751555599
21344244 246 17460047386163588836
21521721 280 17632572795513102090
21796203 349 18120687809181915801
23522609 53 18121250703180449108
23559900 14 18264481957438579025
2838139 119 8790879670772008538
3004659 81 17894907460236891405
3009799 131 13118001102516590750
329604 57 18335423465600928132
335352 9 18408316667386466013
3737641 26 17773885203337029958
4325135 7 18186523194267785702
445580 204 12757139152523279479
465052 167 18339931527483151943
5104073 3 18272642412353865240
57724786 102 12822995552994808058
8863177 126 18342452690344447378
9862886 166 17749114408906451010
999808 66 18412268328470546194

> <PUBCHEM_SHAPE_MULTIPOLES>
424.83
16.94
2.32
1.06
17.73
0.37
0.06
-11.29
0
-2.6
0.1
-0.26
0.16
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.71

> <PUBCHEM_SHAPE_VOLUME>
246.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
