60167806
  -OEChem-04252417203D

 56 59  0     0  0  0  0  0  0999 V2000
    2.9523   -3.9095   -1.6973 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -3.1310    0.5106 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -0.9838    0.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -0.4777   -1.3434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143   -0.2125   -0.4704 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    1.9602   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    2.1978   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    1.1671    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    2.2391   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    2.7708   -2.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    3.4860    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -0.1714   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314    1.4245    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -2.8119    1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    3.7437    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -2.1030    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821    2.7129    1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688   -2.2305   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -0.7766    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -0.8311    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -2.7117    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -0.1681    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -2.0485    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -0.0888    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -2.6687   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -1.7398   -1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415    1.2995    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -0.7924   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251    1.9326   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4232    1.1386   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7094    1.7844   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.9120   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3034   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    1.6926    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    1.9242   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    3.8499   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    2.5078   -3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    2.5614   -2.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    4.3063   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0831    0.6327    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -2.2445    2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -3.7466    2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    4.7466    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418    2.9134    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -4.0027    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.3463    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -3.7021    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    0.8093    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -2.5489   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -1.9927   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    1.9238    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084   -1.8749   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3738    3.0147   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4830    1.0342   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0681    2.4391   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5749    2.3746   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  2 45  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  2  0  0  0  0
  4 12  2  0  0  0  0
  4 26  1  0  0  0  0
  5 28  1  0  0  0  0
  5 30  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 43  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 25  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167806

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
73
9
49
81
87
108
71
26
147
18
188
182
178
60
165
80
131
187
28
112
84
24
95
55
46
21
39
63
118
25
160
53
130
124
127
72
100
57
126
62
82
140
36
70
151
121
94
179
143
117
161
61
52
90
15
116
162
19
27
176
106
65
125
64
137
41
29
169
47
45
156
91
6
122
109
13
153
141
138
101
155
135
114
4
59
3
86
154
128
136
69
139
7
113
166
97
110
102
89
40
79
105
142
148
58
104
66
132
168
129
186
68
51
173
98
11
103
181
115
175
22
157
54
5
12
56
184
2
17
92
119
120
145
88
180
33
146
16
152
42
43
170
23
134
107
83
34
158
10
171
74
14
44
185
37
133
159
149
30
67
111
48
85
183
93
144
99
172
174
31
35
76
77
75
32
96
150
163
50
38
167
177
123
164
8
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
11 -0.15
12 0.62
13 -0.15
14 0.51
15 -0.15
16 -0.14
17 -0.15
18 0.41
2 -0.87
20 -0.15
21 -0.15
22 -0.15
23 -0.15
25 0.19
26 0.16
27 -0.15
28 0.16
29 -0.15
3 -0.62
30 0.17
31 0.14
39 0.15
4 -0.62
40 0.15
43 0.15
44 0.15
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.62
50 0.15
51 0.15
52 0.15
53 0.15
6 0.14
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 donor
1 5 acceptor
3 2 3 18 cation
3 3 4 12 cation
3 6 9 10 hydrophobe
6 16 19 20 21 22 23 rings
6 3 4 12 18 25 26 rings
6 5 24 27 28 29 30 rings
6 7 8 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0396167E00000001

> <PUBCHEM_MMFF94_ENERGY>
104.1667

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.813

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18341892975160750403
10675989 125 18413389847569289673
11370993 70 18196934594198531520
11966995 178 18263926545748796357
12156800 1 16251589656490209774
12633257 1 17169258437473301100
12925494 130 18189336776305610129
13402501 40 18260550013341026900
13533116 47 18343304734673676141
13726171 33 16662648524911161020
14068700 675 17701824276356715146
14725015 67 18043239150460709722
15001296 14 18335416842893902369
15210252 30 17459210524517293166
15238133 3 17385725824568729426
16988056 13 18340774758544303012
17093844 170 18335142003409210800
19053607 189 18265328593681165745
20511986 3 17774708870595086277
20587220 17 18200861912474030797
20715895 44 18409440414575651137
20775438 99 18342161294083740079
21033648 29 18041287637986738619
21049683 118 17530676602991183443
21133410 230 18119513364182970402
21304303 282 17270577403750732734
21475661 188 18114184163475530699
21860390 5 18411144610459799118
21987440 362 17827655947715671556
22149856 69 18052566506170833491
23559900 14 18343869909219423874
238918 7 18263345002127446564
3388396 114 17632589270354237104
34797466 226 18273213076474789655
376196 1 18268143352459512010
4066623 53 18119536427704000590
4366758 6 17845922044408891002
4403749 210 17767393948959707744
44317340 157 18342181055644395851
508180 173 18120668936916275202
513532 50 18409446964575025650
53794403 172 17969236688279386565
550186 83 16805321098060433956
6036956 94 17253425116519984797

> <PUBCHEM_SHAPE_MULTIPOLES>
610.77
13.98
4.89
1.77
26.67
0.49
-0.31
-9.12
-2.39
-5.42
-0.24
-2.01
-0.08
3.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1338.074

> <PUBCHEM_SHAPE_VOLUME>
331.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$