18068
  -OEChem-06042102353D

 60 62  0     1  0  0  0  0  0999 V2000
   -2.0310    1.9383   -1.9323 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1620    3.2829    0.5364 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.0287    0.8833    1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -0.4134    0.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    3.1260   -0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    1.1593   -1.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955    0.6933   -1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    3.2899    1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -3.4742   -1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -3.1539    1.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -1.5425   -2.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    2.5513   -0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    0.5680    3.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -1.7644   -0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    1.2581   -3.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    4.8253    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    2.9393   -2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    2.6754    1.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -4.8976    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -1.0591    0.3179 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751   -3.3230   -0.3450 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    2.5212   -0.0867 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9634    1.1564   -0.7356 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4408    2.1716    1.3316 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5172    0.3068    0.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5644   -2.1603   -0.8398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6904   -2.1637    0.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1755   -1.6741   -1.2539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3042   -0.7919    1.2546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8594   -0.3252   -0.6030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9312    2.0500    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965   -0.7759    2.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   -2.0221   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -1.4337    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -2.6778    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704   -3.7434    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    3.2080   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    0.8240   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    2.8935    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    0.3428    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322   -1.5173   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079   -2.4422    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -2.4212   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125   -0.0336    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.0767   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    1.7911    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    1.2637    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617   -1.3120    3.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -1.2089    3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    3.9822    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    0.2407   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -0.6720    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544   -3.7642   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -2.8305    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -1.2223   -2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -4.0315   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -2.9338    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802    0.5543    4.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984    1.8289   -3.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    5.2701   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  1 17  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 22  1  0  0  0  0
  5 50  1  0  0  0  0
  6 23  1  0  0  0  0
  6 51  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 26  1  0  0  0  0
  9 53  1  0  0  0  0
 10 27  1  0  0  0  0
 10 54  1  0  0  0  0
 11 28  1  0  0  0  0
 11 55  1  0  0  0  0
 13 32  1  0  0  0  0
 13 58  1  0  0  0  0
 14 33  2  0  0  0  0
 15 59  1  0  0  0  0
 16 60  1  0  0  0  0
 19 36  2  0  0  0  0
 20 25  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 33  1  0  0  0  0
 21 36  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 31  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  1  0  0  0  0
 28 43  1  0  0  0  0
 29 32  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 34 35  2  0  0  0  0
 34 52  1  0  0  0  0
 35 36  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18068

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
225
61
199
30
112
107
220
26
126
4
121
144
230
2
164
195
109
99
226
160
116
188
47
38
120
216
24
44
207
122
132
19
151
97
215
111
163
33
210
3
231
170
194
48
53
181
134
57
6
140
138
211
51
146
139
32
222
101
128
158
156
74
83
198
137
25
209
125
104
179
233
183
165
142
34
17
184
88
186
232
123
118
192
174
162
131
203
80
92
69
102
193
87
127
154
37
79
67
169
157
136
135
152
73
95
10
185
150
235
205
143
204
93
21
149
208
76
43
68
173
77
41
176
70
91
155
90
234
228
54
180
42
191
16
113
229
31
62
145
206
11
105
84
175
59
187
114
223
12
66
64
148
39
218
8
45
106
178
98
219
9
78
147
18
75
56
85
96
103
224
161
23
82
190
115
81
202
65
63
55
167
159
196
124
94
108
28
201
129
213
36
27
7
130
71
29
110
177
72
20
133
86
117
50
141
5
214
46
217
153
227
197
60
119
58
100
212
40
171
52
35
172
22
14
221
166
15
13
89
182
168
49
189
200

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 1.51
10 -0.68
11 -0.68
12 -0.54
13 -0.68
14 -0.57
15 -0.77
16 -0.77
17 -0.7
18 -0.7
19 -0.57
2 1.51
20 -0.47
21 -0.49
22 0.28
23 0.28
24 0.28
25 0.58
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.56
31 0.28
32 0.28
33 0.69
34 -0.04
35 -0.14
36 0.62
4 -0.56
5 -0.68
50 0.4
51 0.4
52 0.15
53 0.4
54 0.4
55 0.4
56 0.37
57 0.15
58 0.4
59 0.5
6 -0.68
60 0.5
7 -0.55
8 -0.55
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
24
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 13 acceptor
1 13 donor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 19 acceptor
1 21 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 9 acceptor
1 9 donor
5 3 22 23 24 25 rings
6 20 21 33 34 35 36 rings
6 4 26 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
0000469400000001

> <PUBCHEM_MMFF94_ENERGY>
52.352

> <PUBCHEM_FEATURE_SELFOVERLAP>
121.884

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 17258833201572353135
12786520 15 17911279149409177435
13122387 1 17474661754984585690
1361 2 17688574383874428887
14279260 333 17977397040855214398
17809404 112 18126537116605098792
17921350 177 17984438334033581758
19930381 70 18195799885097688043
20764821 26 18410285900425930554
20775438 99 17620418733322746935
20775530 9 18334575741666622330
238 59 17975382988100513406
25265897 201 17407630136029720027
2818148 4 18272102594788065002
35225 105 17976277737341631657
3737641 26 18340501065821485520
469060 322 18265613371476716577
6287921 2 18262536873797004670
66674814 147 16756023656578436551
70251023 43 18412255125614822079

> <PUBCHEM_SHAPE_MULTIPOLES>
638.82
8.23
6.09
2.46
3.13
0.42
0.2
3.53
0.17
0.88
0.15
-2.86
-0.9
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1304.868

> <PUBCHEM_SHAPE_VOLUME>
369.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
