146153064
  -OEChem-06142410173D

 51 53  0     1  0  0  0  0  0999 V2000
    1.4413    0.3201    1.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    3.2422   -1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    0.0994   -1.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    1.8398    0.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415    2.0484   -0.4607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -1.1773    1.7378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459    0.0021    1.5869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.1064   -0.8215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -0.5759    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    1.1440    0.6761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5712   -0.9752   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7830   -0.1655    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    0.2201   -1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011    1.0258    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019   -0.1977    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    1.8680    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    2.0068    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    2.4692   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7123   -1.3708    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.9690   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -0.8807   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -0.7437    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -2.1097   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943   -1.9727    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -2.6557   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1102   -0.9525   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933   -3.9696   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2536   -0.6143   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938   -1.5595   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687   -1.6382   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647    0.4814   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252    0.4474    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597    0.8156   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -0.1324   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    2.3556   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    2.8219    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126    2.1007    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    1.2781    2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    3.0061   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    1.8733    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6314   -2.0194    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4083   -1.9760   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912    1.8530   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -0.4769   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561   -0.2487    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -2.6317   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065   -2.3874    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -3.8178   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -4.6105   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618   -4.5118    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2679   -0.3142   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 26  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  3  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153064

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.5
11 0.09
12 0.09
13 0.3
14 0.57
15 -0.14
17 0.36
18 0.69
19 0.2
2 -0.57
20 0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.14
26 -0.2
27 0.14
28 -0.18
3 -0.57
35 0.37
4 -0.42
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.73
51 0.18
6 -0.21
7 -0.21
8 -0.73
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 5 donor
1 8 donor
5 4 5 10 14 18 rings
6 15 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
08B61E6800000001

> <PUBCHEM_MMFF94_ENERGY>
50.4946

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14979952601310516571
10319688 67 14764341653139392831
10554248 39 18189328130435489853
11181472 205 18336274504992647749
11211813 74 9727367801538121307
117089 54 18196100945458389990
11828532 37 17531823453590337315
12107183 9 17986123911208076329
12422481 6 17559968610155429536
12633257 1 16271918320701795636
13103583 49 16558739093098004118
13533116 47 18272652376524718177
1361 87 17604733134347432691
13617811 41 15285350735476919439
13673619 4 17967814925128466077
13685833 64 18410291406742867231
13726171 33 11891630022177639113
13782708 43 18113900498730286703
13914758 101 18342178848379177041
14216079 64 18408602553004516791
14347424 109 18060416923980400329
15183329 4 17821441370951523025
15475509 84 17418095365244535248
15510800 12 18337666413260786590
17492 54 13334748907467761606
1813 80 18335143064229294412
19301679 30 18343302531181003001
193927 3 18336265652700221968
1979834 28 17131835326825041414
20775530 9 18127967500204028502
21057603 130 18131060550829817870
21130935 74 18270963553057211339
21421861 104 17418099810767397840
21475661 188 9439103361525498442
21682296 61 18339929212248171239
21781051 124 16081381778114366635
23559900 14 17168435964453133917
239999 70 17749950089103943128
2838139 119 11530771379799411662
29717793 49 18261110820517360561
34797466 226 17022903492614029765
3633792 109 18411698765306342587
4093350 32 18263924504542136929
439807 62 17821726109080251922
46194498 28 17895193345923605956
474113 269 17917989444010376383
513202 73 18338521837802350929
56633871 153 18343860017957357215
6695519 79 17329741097358977657
7918774 8 18261684675107981250
8509985 295 16773799207503104809
86090 222 18260548909582593834
9831232 110 18187364342212418727

> <PUBCHEM_SHAPE_MULTIPOLES>
533.71
20.16
3.26
1.54
43.78
0.79
0.22
16.58
2.18
-7.26
-1.01
-0.51
-0.42
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1120.549

> <PUBCHEM_SHAPE_VOLUME>
301.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
