155213260
  -OEChem-04242409533D

 65 69  0     0  0  0  0  0  0999 V2000
   -5.3862   -0.1259    0.6950 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510   -3.2910   -3.6392 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484    2.6540    4.2580 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5032   -0.9040    0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6265    0.4740    2.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    2.1046   -1.4603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355    1.0581   -0.3487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617    2.3470   -2.0622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898    1.3707   -1.5313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    1.2235   -2.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    2.7090   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    0.0926   -1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    1.6378    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707    0.6533   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    3.1445   -2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    0.3285   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    3.7089   -1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -0.6303   -1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    0.9444    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475    2.6358   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403    1.8232   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -0.1601   -2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    0.3139    2.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -1.9992   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    2.1527    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -1.0589   -3.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    0.8916    3.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861   -2.8981   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    2.7304    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -2.4279   -2.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    2.0999    3.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -1.3805    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -1.2397    1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -2.4941    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -2.2125    2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -3.4669    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -3.3261    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -4.3228    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -5.1600    1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960    1.7972   -2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    0.7648   -3.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469    3.3407    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    3.3493   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -0.5568   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -0.5287   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    2.1489    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    1.0900    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    3.9487   -2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042    2.7200   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    4.2169   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    4.4712   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468    1.7362    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257    0.9039   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -0.6278    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -2.3814    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    2.6568   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211   -0.6932   -3.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196    0.4010    4.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -3.9640   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    3.6711    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311   -0.3765    2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643   -2.6188   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -2.0872    3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -4.3281   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -5.9021    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 21 52  1  0  0  0  0
 22 26  1  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 23 54  1  0  0  0  0
 24 28  2  0  0  0  0
 24 55  1  0  0  0  0
 25 29  2  0  0  0  0
 25 56  1  0  0  0  0
 26 30  2  0  0  0  0
 26 57  1  0  0  0  0
 27 31  2  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 61  1  0  0  0  0
 34 36  2  0  0  0  0
 34 62  1  0  0  0  0
 35 37  2  0  0  0  0
 35 63  1  0  0  0  0
 36 37  1  0  0  0  0
 36 64  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  3  0  0  0  0
 39 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213260

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
178
186
29
30
191
105
213
64
16
50
166
138
93
184
57
67
118
206
52
211
46
28
59
7
219
9
153
66
103
112
196
159
56
157
143
208
124
42
80
189
47
96
202
147
218
146
33
98
115
212
53
216
135
127
36
107
26
27
94
222
180
144
3
97
209
210
192
139
169
14
49
122
37
79
132
111
177
74
113
185
179
6
220
165
78
87
8
205
60
201
35
149
137
152
120
194
48
34
162
76
200
207
126
145
82
116
128
156
61
119
134
71
151
174
187
44
24
40
68
63
136
193
89
41
172
38
181
158
121
106
168
171
102
148
45
214
85
2
109
203
88
221
55
123
58
4
142
17
224
150
204
167
155
198
175
117
176
133
62
22
12
183
182
215
31
197
95
108
99
131
199
77
225
164
129
15
170
23
73
83
195
100
65
54
161
101
125
20
13
21
114
130
70
154
39
91
163
141
81
11
160
19
92
51
69
226
190
84
140
5
75
223
104
32
217
188
86
25
90
43
110
10
173
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 1.29
10 0.27
11 0.27
12 0.14
13 0.14
14 -0.28
15 0.27
16 -0.06
17 0.18
18 0.03
19 0.03
2 -0.19
20 0.05
21 -0.3
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.19
30 0.19
31 0.19
32 -0.01
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.07
38 -0.07
39 -0.18
4 -0.65
5 -0.65
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.81
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.18
7 0.58
8 -0.23
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 39 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 cation
5 7 8 9 20 21 rings
6 18 22 24 26 28 30 rings
6 19 23 25 27 29 31 rings
6 32 33 34 35 36 37 rings
6 6 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
09405DCC00000001

> <PUBCHEM_MMFF94_ENERGY>
94.3921

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18342175527652370078
10462674 125 16768710857117310311
10462674 296 17618527800566796966
10794284 68 17684365449580167632
10842077 115 18129383864000802530
11049842 53 16742259441899520132
11227688 84 16839688340137324846
11763715 3 16370990907398361380
12342043 65 18200882746895802884
12422481 6 17387111122966973561
13636023 51 18129399218592404582
13782708 43 18198350558768835470
14020679 6 17483415031578722753
14040221 299 18269554012544894056
14347329 18 17895774914423403838
14932702 115 18119838861968238894
14950920 106 17203333269539304765
15001296 14 17605860185452716287
15297060 5 18044957678798313781
15320294 125 16951662784239066571
15328829 1 16370725942185855724
15484559 13 12909073946978720191
15629462 23 16981262522423518670
15968369 26 17535167978792923431
161222 619 18199733894942407128
17627616 140 17752212678297696583
17809404 112 17915753178260314907
17913733 40 17703213127167828264
20511986 3 16443334390758645677
20764821 26 18114180796548465439
22121540 332 18126012791820331726
238918 7 18335690625177705043
244849 19 18273210868249585476
24941158 1 17775281656329466402
25223398 141 17678166093256892836
354706 35 17324639376786526367
3882209 13 17473243853521928919
437795 70 18262536839632802687
44880168 125 18337974332583215039
45266715 3 18192685961352579855
469060 322 17485342780325309261
4756261 7 17109019665695558856
5080951 261 16881557952764696641
508706 21 18261685860646010199
5265222 85 17897191102996112831
550186 83 17603875549969600166
563151 74 17346029073670608448
56638632 33 16818534745408647667
613672 6 18119246409879225007
9961470 85 17754994442894837081

> <PUBCHEM_SHAPE_MULTIPOLES>
760.24
13.94
5.73
3.94
4.61
4.64
1.13
-1.04
1.47
3.16
-0.16
-8.61
-0.35
8.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1638.985

> <PUBCHEM_SHAPE_VOLUME>
422.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
