2374507
  -OEChem-04192407323D

 42 43  0     0  0  0  0  0  0999 V2000
    5.6208   -1.5964    0.4589 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746    0.4438    0.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891   -2.5263   -0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180    2.4536   -0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -1.5281    1.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402    1.5489    0.9222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    2.2646   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    2.5713    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275    0.9832   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -0.2085   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160    1.0209    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -1.3927   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7459   -0.1633    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780   -1.3701   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528    1.5798    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    0.3844    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492   -0.4143    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682   -0.7460   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    0.5989   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -0.5881    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426    0.4092   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1341   -1.2927   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2100   -2.4321    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    3.0986   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    2.2082   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    2.6472    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    3.5308    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.7740    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -0.2379   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650    1.9562    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -2.3296   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7477   -0.0743    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -0.5249    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.3858    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    1.4439   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041    1.0888   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1107   -2.2804   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   -0.6409   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303   -1.3841    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283   -3.4439    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2025   -2.0813    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8581   -1.8230   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2374507

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.57
16 0.34
17 -0.05
18 -0.14
19 -0.15
2 -0.43
20 0.81
21 -0.15
22 0.18
23 0.28
28 0.37
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
35 0.15
36 0.15
4 -0.57
5 -0.57
6 -0.73
7 0.14
8 0.3
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 17 18 19 21 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00243B6B00000001

> <PUBCHEM_MMFF94_ENERGY>
47.5411

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18407762534093580567
10554248 39 16660936466129154162
10595046 47 18334013870198365684
11524674 6 16415474956870534519
117089 54 18045508775254863491
11963148 33 18341043043545579342
12166972 35 18113903766989539452
12236239 1 18260831462690462556
12592606 108 18342736373794613423
12633257 1 15267054895928315753
13288520 33 18413107251985311461
1361 4 18339643326831067190
13631057 29 18410854352111015233
13668630 136 18271812294197010150
13673619 4 17988923392324123881
13690498 29 18259978284933427805
13941219 33 14979960250652584516
14123256 34 18339926012945785659
14251732 14 18410291419501012936
14251757 5 18409166644723166627
14420673 8 18340770438271738363
14428016 545 10303545983199202556
14528608 73 18113339683328080292
14767858 380 17967537874210623980
14931854 50 18040704888456174371
15183329 4 17603301549218274754
15461852 350 18410580553432982556
15537594 2 18335139752640301531
17780758 139 17704356555015313913
18335252 98 18202283624469204360
18643901 69 18408041815127701079
19427546 20 18262799549749924781
21054139 6 18260829268194315442
21150785 3 18113341903894386940
21196832 93 17969510483501436291
21267235 1 18410576223715739699
21298829 104 8574449633625036519
21344244 246 18115594897477820780
21623969 137 16415481519955037380
21774942 28 13190880001048397319
22950370 63 18409726240312079529
2297311 6 18342738520576212493
23035841 295 18272370845507912000
23424782 7 18342737442945713768
23522609 53 18194996043261593953
23559900 14 18272076232184714473
270888 7 8862676702740918883
2748736 6 8646501708408150559
2838139 119 8214137443781706267
3004659 81 18261105296719893417
329604 57 18409730672950177790
335352 9 18410848838544560957
351380 3 18412821400077963703
393628 179 8069755031563575199
4107672 100 17895467047953789069
4325135 7 18261395507876310204
439807 62 18410012130419971575
497634 4 18334856065502869029
5372103 7 11383292738842423851
54039377 194 18410018758040156863
6327066 14 8502383217686469523
636775 8 18342465841898629670
7226269 152 11674882177969986686
8217 86 18410292536065987137
8863177 126 18130782425304742299
999808 66 17846780689390326470

> <PUBCHEM_SHAPE_MULTIPOLES>
448.72
22.02
2.66
1.01
15.31
0.25
0.05
-15.49
-4.2
-4.15
0.18
0.51
-0.03
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.555

> <PUBCHEM_SHAPE_VOLUME>
258.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$