155531789
  -OEChem-04242409523D

 44 48  0     0  0  0  0  0  0999 V2000
   -4.2880   -1.9659    0.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -1.0347   -1.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670   -0.4962    0.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988   -0.6094    0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097    1.5478    0.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7211    1.3253    1.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -0.1079    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599   -1.2514   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    1.2988   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588   -0.6069    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221    2.1327    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -1.2971   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -2.3468    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866    0.1817    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977    1.5636    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    1.8674   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411    3.5209    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    3.2500   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -0.8879   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656    4.0732   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937   -3.7330    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -0.6800   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    0.6343   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -1.6408   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    0.0270   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.9878   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -1.2873   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882    0.3919    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -4.9107    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7298    0.0536    1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -0.6792   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -2.3211   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0418   -0.2506    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9124    2.2022    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    1.2834   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8388    4.1888    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    3.6869   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174    5.1501   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    1.3867   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -2.6662   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    2.0179   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345   -2.0632    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -5.9550   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953   -0.5149    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4 28  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  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 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 29  3  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155531789

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.28
10 0.14
12 0.24
13 0.16
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.66
2 -0.23
20 -0.15
21 -0.02
22 0.08
23 -0.15
24 -0.15
25 0.05
26 -0.15
27 -0.15
28 0.43
29 -0.18
3 -0.57
30 0.33
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.28
40 0.15
41 0.15
42 0.15
43 0.18
44 0.15
5 -0.34
6 -0.34
8 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 29 hydrophobe
1 3 acceptor
5 1 7 8 10 13 rings
5 4 5 6 28 30 rings
6 22 23 24 25 26 27 rings
6 7 9 10 11 14 15 rings
6 9 11 16 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
09453A0D00000001

> <PUBCHEM_MMFF94_ENERGY>
68.6724

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.723

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18409168805566294696
10290309 65 18267308633875984711
10319926 262 18410019801817449966
10369192 42 16988849409746198380
10554248 39 15410899544636767172
10580692 12 18411134711351563026
10675989 125 16895102518759401845
10930396 42 18410002269781819481
12107183 9 17973999558023931410
12124843 1 9871457678242613377
12838862 33 18335139744910839649
12988421 55 18200040534464366475
13111901 25 18261398892823080652
13403585 85 18410854365196519888
13911987 19 16702300135502442855
14395042 24 18265347260784687323
14844126 61 18334580191727767955
14849402 71 17969509393561061396
14856354 85 18336549442538322174
14950920 106 17458919235150056777
15021287 119 17022621992273593060
15326921 28 18191855734925685329
15484559 13 14538388473944993784
15510800 12 12252185113463235712
15513586 35 17912926372404080600
15876981 60 18261954175425428549
15950262 2 15767554625107299025
16110190 28 18410015450741538492
16114785 44 18340200796563565357
16992779 147 16901600641370101769
17686467 74 17772174560380020055
17780758 139 18114460149341735655
18393751 57 18338813217231823563
18603816 31 14129348420484410161
19246450 95 17830151534199114738
19377110 9 17748832934193088012
20505436 4 12103028729025072407
21033648 29 18268157456958148829
21133410 221 17844501466221994072
21585481 151 18335127663373896546
21814621 53 18130782361872445442
22956985 138 17329988513482283315
23198884 109 10807943669201641762
23522609 53 17749690540721120092
23523766 6 16406440510170110935
23559900 14 17912934872360806358
23569943 247 16444443742989506066
24771293 8 18272382945522996689
25019877 29 17846230964433001103
255183 313 18199208273235557899
3504750 166 18335129917292560454
3663271 9 18335413613273181098
3882209 13 17982157131306941743
392239 28 18260272983423462824
397638 26 18272644611730502826
4144715 1 18411428289166273178
4169191 19 14835547203128186898
5104073 3 18262232210682129842
5364581 5 18268991054444630304
6700243 42 17624455181767882734
9981440 41 18191034396356535379

> <PUBCHEM_SHAPE_MULTIPOLES>
583.95
17.37
4.58
1.32
38.54
1.61
-0.02
-6.46
-9.65
-8.89
0.46
0.09
-0.2
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1318.154

> <PUBCHEM_SHAPE_VOLUME>
307

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
