46367582
  -OEChem-05052417183D

 60 63  0     0  0  0  0  0  0999 V2000
    0.5600    1.8410    1.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    1.1957   -0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425    0.0962    0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -0.0801    0.5117 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920   -0.4935   -1.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314   -0.0380    0.3400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738    0.1009    1.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -1.2528   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    0.5865   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    0.1303    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    0.8519    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    1.5804   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -1.4358   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    1.2484   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -2.2320   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218   -2.0028    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -2.5902   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    2.8715   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    0.5501    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868   -0.5302    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    2.2076   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   -3.3772   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -3.5575   -1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    3.8308   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109    3.4988   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280   -2.9021   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584   -2.3184    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3808    0.2873    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4777   -0.2345    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7659   -0.0503    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721    0.9932   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9574    0.6556   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8604    1.1773   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9394   -0.6082    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113   -0.7694    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    0.9426    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -2.1463    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303   -2.2055    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -2.7387   -2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    3.1442   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -0.6969    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    2.0368    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -4.1282   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -4.4474   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    4.8357   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5953    4.2468   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -2.7052   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8063   -2.7269   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633   -3.9591    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6795   -2.1799    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604   -3.3535    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -1.6597    3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270   -0.4207    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298   -0.7868    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743    1.4259   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9558    0.8042   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0105    1.7263   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1330   -1.6346    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7643   -0.6108    2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8388   -0.0086    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  1  0  0  0  0
  7 53  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  2  0  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 38  1  0  0  0  0
 17 23  1  0  0  0  0
 17 39  1  0  0  0  0
 18 24  1  0  0  0  0
 18 40  1  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 32 33  2  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46367582

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
130
4
169
200
193
208
170
189
149
134
183
68
79
135
70
198
25
61
187
30
196
166
131
80
98
43
148
144
197
194
96
186
191
123
161
129
142
6
160
102
152
150
180
162
175
171
94
125
67
147
48
35
55
26
75
101
178
37
155
124
202
14
23
40
188
89
117
184
13
9
85
109
91
139
110
27
174
127
165
86
71
31
177
206
201
182
154
179
163
122
107
138
111
204
19
112
167
192
113
33
116
140
137
63
52
59
121
39
119
38
172
84
34
8
190
7
133
146
164
77
207
132
108
32
209
54
87
173
185
24
156
205
69
72
176
12
2
90
76
62
74
136
168
49
3
157
60
118
15
151
93
106
88
65
81
203
95
128
92
73
41
36
159
100
58
115
22
21
105
51
83
99
181
141
145
42
5
82
11
126
57
78
199
143
97
104
56
28
120
64
45
195
50
44
18
158
153
16
17
47
20
46
29
66
103
53
114
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.36
11 0.63
12 0.09
13 0.18
14 0.12
15 -0.15
16 0.06
17 -0.15
18 -0.15
19 0.57
2 -0.57
20 0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
28 0.12
29 -0.15
3 -0.57
30 -0.14
31 -0.15
32 -0.15
33 -0.15
34 0.14
37 0.15
39 0.15
4 -0.48
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.63
53 0.37
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.55
7 -0.55
8 0.12
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 16 26 27 hydrophobe
6 12 14 18 21 24 25 rings
6 28 29 30 31 32 33 rings
6 4 5 8 9 11 13 rings
6 8 13 15 17 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
10

> <PUBCHEM_CONFORMER_ID>
02C3835E00000001

> <PUBCHEM_MMFF94_ENERGY>
111.9646

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.851

> <PUBCHEM_SHAPE_FINGERPRINT>
11135926 11 18060134315934196295
11186622 174 18333447629957097832
11719270 70 18201720630833367927
11991303 11 18339924947741473919
12107183 9 18410568483921149082
12128747 34 17096079178128849193
12422481 6 18261391178348660127
13383668 362 18268134534996953962
13540713 5 18196924694568205958
13692114 37 17346023567644335559
13911987 19 18128832991595409897
14117953 113 18343869901114468124
15131766 46 17535479441427370612
15475509 8 13984667997152677178
15849732 13 18410288086680523322
16728300 4 17971457512942011146
19301679 30 17972869269225255314
19315958 150 18131061642141615890
19319366 153 18060701676418292695
20511986 3 18198617925390109032
20554085 129 17060336318821789282
21781055 127 17345493543183790562
21792938 169 18343577418348464311
22149856 69 17345495742502906755
22223350 30 17986378095719793387
23569917 315 18131641066593416863
249057 3 18412546544131315356
3044373 193 18187090576005340828
3178227 256 18411984646165209387
4340502 62 18131355206770574735
6058803 2 17979623856626984366
6086070 43 17417249977766461674
6371009 1 18201438060502898945

> <PUBCHEM_SHAPE_MULTIPOLES>
662.17
21.57
4.01
1.55
32.95
0.18
0.1
-1.52
8.45
-7.62
-1.99
-0.17
0.96
-1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1437.119

> <PUBCHEM_SHAPE_VOLUME>
359

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$