10214
  -OEChem-06042102333D

 46 48  0     1  0  0  0  0  0999 V2000
    3.9255    1.1124   -0.2479 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291    0.5256    0.7822 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    2.9812    0.2583 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3657    0.7228   -1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    1.3774    0.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    0.0865   -2.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    3.1961   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9180    1.6550    1.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -0.0336    2.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3101   -0.5243   -0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    1.5106   -0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    3.9545   -0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    3.2089    1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218   -0.4459   -0.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.1395    1.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.8748   -1.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -1.6507   -1.2109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -3.7341   -1.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -0.8626    0.8840 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -2.6009    1.9705 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -4.7804    1.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555    0.6827    0.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5017   -0.3602   -1.0873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2825    1.5957   -0.5624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0844   -0.4597   -1.6539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5434    2.3925    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -1.7857   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -2.8486   -1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -3.0830   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -3.4822    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -1.3641    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    0.2042    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -1.3131   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    2.2836   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -0.4802   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    1.7352    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    3.0548    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -0.6032   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -3.0156   -2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8140    1.3724    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093   -0.6713    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -0.6835    2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -5.4395    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -5.0463    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    4.9168   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.6413   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 38  1  0  0  0  0
  7 26  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
 12 45  1  0  0  0  0
 14 46  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  2  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 26  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 29  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  2  0  0  0  0
 31 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10214

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.67
10 -0.7
11 -0.45
12 -0.77
13 -0.7
14 -0.68
15 -0.65
16 -0.65
17 0.05
18 -0.57
19 -0.57
2 1.51
20 -0.62
21 -0.9
22 0.28
23 0.28
24 0.28
25 0.54
26 0.28
27 0.11
28 0.04
29 0.23
3 1.51
30 0.41
31 0.47
38 0.4
39 0.15
4 -0.56
40 0.5
41 0.5
42 0.15
43 0.4
44 0.4
45 0.5
46 0.5
5 -0.55
6 -0.68
7 -0.55
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 10 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 21 cation
1 21 donor
1 4 acceptor
1 6 acceptor
1 6 donor
1 8 acceptor
1 9 acceptor
3 17 18 28 cation
3 17 19 27 cation
3 19 20 31 cation
4 1 14 15 16 anion
4 2 8 9 10 anion
5 17 18 27 28 29 rings
5 4 22 23 24 25 rings
6 19 20 27 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000027E600000001

> <PUBCHEM_MMFF94_ENERGY>
12.0794

> <PUBCHEM_FEATURE_SELFOVERLAP>
107.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 17988379100442223068
1100329 8 18267858565846549380
11007060 377 17983021338355311305
11578080 2 17169549602191735373
12156800 1 16737530811850354186
12592029 89 18410298008002249281
12633257 1 18267857453830165956
12788726 201 17402885025853272655
13140716 1 18266451182246545552
14040221 299 17168133491075807306
14790565 3 18340211898479882725
14955137 171 18267578006083365330
19591789 44 18267018538904737463
20101258 96 17761776161099183650
20600515 1 17033038494398607431
20739085 24 18128529371498094435
20905425 154 18049162164271619756
21421861 104 18195543493136298081
23558518 356 17835232729185816756
3178227 256 18337687376568722064
3187 122 17546711669562842907
3411729 13 18337402543460328905
3493558 16 13537167730756946236
35225 105 17548729685716789489
445580 8 18342167835043832384
469060 322 16736055297078593535
57091435 65 18267013960691379802
6287921 2 17985533469074138018
81228 2 17399506218020782405

> <PUBCHEM_SHAPE_MULTIPOLES>
548.31
8.36
5.33
1.84
8.49
2.56
0.16
-5.12
2.11
-5.94
0.63
0.43
0.78
-1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1129.262

> <PUBCHEM_SHAPE_VOLUME>
316.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
