146152919
  -OEChem-06142410163D

 48 49  0     0  0  0  0  0  0999 V2000
    1.0662   -2.5147   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861   -0.3073   -0.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452   -0.7640   -0.5128 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217    0.7601    2.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -0.0508    2.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -1.5425   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -2.0891    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387   -0.7192   -1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -1.0003    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    0.3194   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    0.2060    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -0.8432    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216    0.6904    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.2786    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543    1.0753    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -1.3234   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419    1.0195   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    0.3795   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0241    2.0273    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    1.2324   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2954    1.7963    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    1.9269   -2.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -2.3893   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -2.5719    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710   -2.8653   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101   -1.3982   -2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -0.2153   -2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -1.4843    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.2907    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    0.7980   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    1.1033   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    0.2254   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -1.6336    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676   -1.3395   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    0.2869    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510    1.5950    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    0.1936    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    0.4980   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889    2.0092    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415    1.3784   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490    1.4475   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7026    0.1014   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -0.5622   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901    0.1173    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    3.0055    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8824    2.5701    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7702    0.8399    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5795    2.5430   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  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 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 22  3  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152919

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.27
11 0.23
12 0.09
13 0.27
14 0.06
15 0.09
16 0.57
17 0.14
18 0.2
19 -0.29
2 -0.81
20 -0.2
21 -0.3
22 -0.18
3 -0.73
32 0.37
4 -0.21
45 0.15
46 0.15
47 0.15
48 0.18
5 -0.21
6 0.3
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 21 hydrophobe
1 22 hydrophobe
1 3 donor
6 2 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
08B61DD700000001

> <PUBCHEM_MMFF94_ENERGY>
17.95

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967536757788366841
10378564 45 16917350342594228724
106641 1 17530693121793566177
10670039 82 18060148613247679184
10753850 27 10737292333793418541
10883706 17 12031490112622511669
10912923 1 17677034859048557082
11146346 171 18341630195565652559
11146346 178 11743301454110332017
11386260 185 16056592175537370944
12390115 104 18272091625626817863
12596602 18 16660638553220299672
12633257 1 17676485051715816067
12892183 10 15141225608403713046
13177829 20 16877949343144129897
14251757 52 18260272949470056060
14341114 176 16370719318876774070
14347332 77 10087647000644549395
146900 427 16805600421870088148
14931854 50 16845570873406241697
15052358 14 16988852687365212796
15183329 4 15985110686573148574
15188451 53 8502656995570173804
190975 80 13479142314750572537
19377110 9 15213303045137781718
19784866 240 11314317097060322211
21033648 29 18200863076135153170
21315759 148 14418402261756278088
21315763 87 14273455855500821913
21521239 73 13973966493571287100
21585482 111 17701829774585638273
21637258 2 11602830094955360655
2215653 11 16343712049566399916
23559900 14 14045732755646253486
23590187 135 7853574621096366723
270888 7 17846203458981771963
2838139 119 17702650069993017041
29717793 49 14333411159922760186
3004659 81 14189579624461809174
3472631 163 17275091847895867865
465052 167 12829786072462395339
54076057 127 17095523981656904042
54076057 255 18335707174066952680
59682541 35 13262684763884405556
59682541 52 15769779026517584764
59755656 215 17275110505239063724
633830 44 17774144838547107534
6438161 24 9871460994352685621
90127 26 17773872180996051922

> <PUBCHEM_SHAPE_MULTIPOLES>
426.96
21.79
2.13
1.9
7.01
0.04
0.49
-20.27
1.39
0.56
-0.56
-2.82
-0.29
-3.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
842.353

> <PUBCHEM_SHAPE_VOLUME>
253.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
