99864
  -OEChem-05241302393D

 42 42  0     1  0  0  0  0  0999 V2000
    5.6320    0.4451    1.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321    2.7659   -0.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    2.5765    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    0.3391    0.2630 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    0.4160   -0.0257 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8973   -0.6908   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    0.4736   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    0.3968   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.3174    1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -0.8444   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -2.1010   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    1.5493   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -0.9344   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    1.4593   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    0.2174   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -2.2620   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113   -2.9542    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    2.9559    1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148   -4.1255    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    1.3836   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -0.5696   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711   -0.5927   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    1.0820    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    1.3906   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -0.3403   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498   -0.6126    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    1.1426    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -1.7432   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -2.2711   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.8296   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425   -2.3220    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    0.1536   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -2.8964   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -2.1407   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -0.4145    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -2.4705    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    2.6607   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    3.8674    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    2.1708    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    3.1618    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -4.5733    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -4.6540    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 35  1  0  0  0  0
  2 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  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 36  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99864

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
10 -0.15
12 0.08
13 -0.14
14 0.08
15 -0.15
16 0.28
17 -0.29
18 0.28
19 -0.3
2 -0.53
23 0.36
28 0.15
3 -0.36
32 0.15
35 0.4
36 0.15
37 0.45
4 -0.9
41 0.15
42 0.15
5 0.27
7 0.41
8 -0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 19 hydrophobe
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 8 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001861800000001

> <PUBCHEM_MMFF94_ENERGY>
47.077

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18129644409453341762
10616163 171 18410016546084806254
11357001 24 18410296951751296763
11405975 8 18271805654130097538
12507560 40 18060698369224506228
12549972 3 17845928542373085050
12553582 1 17979926225849697086
12633257 1 18124308299335857682
13140716 1 18196098969978018617
13911882 115 18271813479808859470
14178342 30 18407758127773691558
15842332 3 17823154447962707156
21065199 12 18201715155008164486
21452121 199 17903915909237327751
21524375 3 17912364230431700285
21650355 55 18336540603305267893
21864079 5 12535345757458114074
23402539 116 18271796918277543685
23557571 272 18272384065654574492
23559900 14 18265042708025652124
5104073 3 18341886369385011650
58807428 26 18122069693640366497
81228 2 18411134758084117189
90127 26 17561083597072749060
90316 7 18188204291338365636
9709674 26 18413388722514171822

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
8.72
4.04
1.18
12.36
2.01
-0.29
1.31
-2.64
-6.13
-1.57
0.29
0
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.597

> <PUBCHEM_SHAPE_VOLUME>
217.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$