146152613
  -OEChem-06142410153D

 43 45  0     1  0  0  0  0  0999 V2000
    1.1039    1.0285   -1.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    1.2983   -0.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551   -1.7803   -0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -1.8440   -0.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -1.1657    0.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -2.8859   -0.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    1.2520    0.9419 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8656    0.7361    0.3219 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0310    1.7482    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -0.0806    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -0.6421    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -1.0312    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -0.4055   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544    0.3439   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    1.0387   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098    2.3153    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    1.5978   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    0.1397    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -2.4221   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619   -0.2268   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380    0.2845    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5016    0.7013    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    1.0774    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    0.7944    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752    1.9571   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065    2.7048    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -0.5188    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980    0.1063   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -0.3106   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    0.6254   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918    2.5446   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    3.2437    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    1.9759    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917    2.2878   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    2.1199   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870    1.2296    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062   -0.2418    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    1.2709    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -1.8797   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -3.1200   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408   -1.3162   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545    0.1768   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3562    1.0711    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 38  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  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 12  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  3  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152613

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
89
173
147
60
34
14
130
21
161
112
139
153
3
74
156
81
46
150
22
121
31
6
129
143
18
146
142
123
26
83
164
19
110
132
17
39
23
2
154
138
10
158
172
140
42
77
180
167
64
106
128
59
184
118
66
159
135
82
79
32
55
63
119
102
48
127
51
78
149
117
72
162
13
27
16
163
56
176
28
177
95
87
152
107
15
9
58
12
24
20
144
35
175
38
99
186
43
178
70
92
8
136
4
98
171
84
73
108
185
101
7
174
50
182
183
179
86
33
45
5
151
65
126
11
134
41
181
69
109
116
148
165
36
170
71
76
62
115
169
141
93
111
103
80
47
96
104
124
131
68
168
155
85
53
61
120
94
114
187
37
54
122
145
49
133
90
40
29
75
166
52
67
137
125
113
44
88
25
105
97
30
100
57
160
91
157

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.18
11 -0.33
12 -0.18
13 0.23
14 0.09
15 0.57
17 0.3
18 0.09
19 0.14
2 -0.73
20 0.2
21 -0.2
22 -0.18
3 0.3
38 0.37
39 0.27
4 -0.21
40 0.15
43 0.18
5 -0.21
6 -0.71
8 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 22 hydrophobe
1 3 donor
1 6 acceptor
5 3 6 11 12 19 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
08B61CA500000001

> <PUBCHEM_MMFF94_ENERGY>
25.521

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18339079402315533216
10411042 1 17981047406463550926
10906281 52 17968669340036639468
114674 6 18188210896950613666
12107183 9 17696764255089056481
12236239 1 17775282772862623359
12507560 40 18409442553448486149
12596602 18 17775287196663101035
12778500 126 18060144189372906921
12788726 201 16917078737209830697
12892183 10 18341620313040342529
13073987 5 18343024411264587435
13402501 40 18261110759813006850
13533116 47 18343304734604467707
14347424 109 18342175506229989161
14386348 63 18113054926368426115
14617045 38 18335989705019568702
14790565 3 17976543042031126692
14863182 85 18333736827480244390
15081414 286 18334576841252311221
15375358 24 18188196663375415390
15475509 84 17916585306720223256
15635459 17 18335139748261405458
1813 80 17022906735451527229
19141452 34 18408885166031581335
1979834 28 18335708242721882062
20511986 3 18059561508492532611
21267235 1 18263930951541184110
21279426 13 18117273645822164277
21774942 28 17201365054265139217
21859007 373 17677597684801420221
221490 88 18265891364004888374
22182313 1 17896024482361781869
22224240 67 18339915034893280784
23559900 14 18338230574226095952
3178227 256 18411412896409387274
33824 294 18409443687757533074
3633792 109 18411411779659926125
4073 2 18262241131060496867
4093350 32 17346602967606797502
4340502 62 18341889719121982680
5104073 3 18262791844245780033
5758199 1 18271802488781820896
7495541 125 14057007143650605389
8272917 22 18272933830058227724
9709674 26 18334852801221786958

> <PUBCHEM_SHAPE_MULTIPOLES>
421.98
14.9
2.38
1.09
22.54
1.06
-0.29
-3.24
6.19
-3.66
0.06
0.39
-0.42
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.762

> <PUBCHEM_SHAPE_VOLUME>
239.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
