55436024
  -OEChem-04192400123D

 48 51  0     0  0  0  0  0  0999 V2000
   -2.9342   -2.3883    1.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    2.3585    3.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -2.0699   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1242    2.0865    0.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085   -0.9319    0.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811   -0.4135   -1.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648    0.9549   -0.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.2599   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -0.1389    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249    1.3801   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404    0.5552    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -1.2837    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099   -0.4179   -1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701   -1.7734    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    1.8136   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300    1.7430    1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -2.0792   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705   -1.2504    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572    0.0137   -2.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6871    1.1270   -2.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -3.1255    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -3.4313    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852   -1.5350   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    0.2270   -1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -3.9543    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822    1.2762   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.4953   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    3.4459    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    1.9040    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    3.1525    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943    0.2846    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -1.2907   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416    2.8929    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4230    2.6815   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    0.0393    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -0.1869   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892   -0.5228   -3.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2655    1.4584   -3.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -3.6013    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -4.0951    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    0.6729   -2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -0.5360   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -5.0074    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -0.0382   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    2.7143   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    4.4135    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796    1.6258    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248    3.8782    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  2  0  0  0  0
  3 23  2  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 44  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55436024

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.12
11 -0.14
12 0.62
13 -0.15
14 0.12
15 -0.15
16 0.62
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.54
24 0.44
25 -0.15
26 0.17
27 -0.15
28 -0.15
29 0.16
3 -0.57
30 -0.15
31 0.15
32 0.15
33 0.37
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
43 0.15
44 0.37
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.55
6 -0.73
7 -0.62
8 0.03
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
6 14 17 18 21 22 25 rings
6 4 8 9 10 11 16 rings
6 7 26 27 28 29 30 rings
6 8 10 13 15 19 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>
8

> <PUBCHEM_CONFORMER_ID>
034DE2F800000002

> <PUBCHEM_MMFF94_ENERGY>
91.182

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.849

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 15430042010967071075
11059845 2 13046761475925169791
11112241 14 18333726923259214765
11200772 71 17632568383822034293
12422481 6 17240479234764599812
13878862 14 18187915145982048566
14251764 30 10303815418902489118
14289278 72 14346074162372853296
14848178 96 18410294709498774074
14904385 31 17894911849820589220
14932701 244 18126565858653585023
14950920 106 14129064758725396868
15082195 135 18342165644595252191
15289351 153 18273212016045057992
15530120 55 17060620014296833004
15669420 48 16987710375892732998
16989378 47 11959732711655614856
16993427 108 13986383386349529049
1768 210 18341327881248586445
17913733 40 18259980466301911086
18470217 77 17168435977517578745
19246450 95 16879041149911878024
20691028 202 18339656542191976617
20715895 44 18411136966140445000
21033648 144 18334576832688672551
21033648 29 17240767238102259943
21223535 225 18129115437413908932
21599406 157 14908194053098241508
21859007 373 17604414212188716886
21968339 14 17489873752670423796
22122407 14 18048891693265268569
23528521 120 17749933494700500053
23559900 14 18263646156528906402
25269216 80 16630241494078005557
2748736 6 18411132572035720016
2838139 119 18131358518369597186
312425 54 13190337989450674012
312425 83 17202503111894230164
3459 39 18336817710785223680
376196 1 18335426785553613210
3862424 121 15265916965907930981
393628 179 17630315571119812776
437795 150 9437755412010562888
437795 96 18113333132833379317
474113 269 10665240259290113177
50009960 94 11670676439342728884
5104073 3 18187092762650402834
6371009 1 18045502177440427742
6697151 62 17610047976109458043
7970288 3 8862941650287940064

> <PUBCHEM_SHAPE_MULTIPOLES>
579.85
18.53
4.48
2.2
10.8
1.93
0.27
-19.79
3.45
5.15
-1.6
-4.74
-1.41
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1275.76

> <PUBCHEM_SHAPE_VOLUME>
308.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$