6511353
  -OEChem-04192404563D

 54 57  0     0  0  0  0  0  0999 V2000
   -6.9348    1.8743   -1.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    2.7112   -1.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647    1.1743   -0.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    0.4439    0.1708 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326   -0.7234   -0.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    1.3822    0.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -2.5962   -0.3627 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -0.5526    0.3094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    1.5187    0.9734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    1.0713    1.0776 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252    2.4776   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    2.6039   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6645    1.3208   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    0.5854    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    3.4717   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    0.8893    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.2242   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    0.7491    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -3.4483   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    1.1127    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077    1.5397    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    1.7879   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    0.0295    1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9894    1.2683   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -4.8069   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658   -2.9379   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818   -0.3711    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2777    0.2581    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -5.6513   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -3.7825   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -5.1392   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5382    2.9637   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643    3.4963   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    4.3830   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481    3.7669    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    3.1069   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584    1.7143   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2964    0.0845   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553    0.5233    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -3.0703   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    2.4950    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    2.3528   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    0.3160    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -0.4772    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -5.2188    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358   -1.8990   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993   -1.1833    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2911   -0.1244    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -6.7078    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -3.3856   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -5.7971   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2644    3.4221   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8001    3.7272   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0764    2.6298    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 32  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 40  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 41  1  0  0  0  0
 10 21  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  2  0  0  0  0
 23 44  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 45  1  0  0  0  0
 26 30  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6511353

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
233
178
185
166
41
241
30
209
223
56
81
238
230
96
127
130
149
229
103
247
133
198
86
175
75
170
132
150
144
78
38
211
216
40
135
244
92
111
88
73
84
194
195
187
242
248
140
121
100
189
108
234
76
80
165
212
109
153
42
220
50
196
24
176
146
34
99
141
180
119
213
128
113
206
110
161
71
129
26
186
145
137
227
32
207
226
143
131
134
228
106
173
214
168
164
95
58
44
197
199
139
191
33
64
142
151
217
14
116
98
117
105
45
167
240
27
69
224
97
77
87
246
192
152
4
215
31
15
61
181
237
79
101
90
57
63
102
49
158
65
62
148
21
10
190
118
19
245
159
55
16
67
203
112
235
210
221
28
68
147
177
157
46
60
231
225
83
115
182
59
53
200
163
136
82
74
179
35
54
3
239
52
91
184
124
93
43
218
51
2
70
202
208
104
89
219
20
66
85
204
126
48
162
201
222
120
72
232
155
18
9
39
205
174
25
23
172
114
249
138
243
36
17
47
37
154
12
193
22
169
13
183
107
156
123
11
29
188
236
8
94
125
171
5
122
7
6
160

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.36
10 -0.5
11 -0.33
12 -0.15
13 0.11
14 0.6
15 0.18
16 0.18
17 0.72
18 0.72
19 0.1
2 -0.57
20 0.01
21 -0.05
22 0.54
23 -0.15
24 0.09
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 0.59
30 -0.15
31 -0.15
32 0.28
33 0.15
4 -0.71
40 0.4
41 0.4
42 0.15
43 0.4
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.62
50 0.15
51 0.15
6 -0.62
7 -0.6
8 -0.62
9 -0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 donor
1 2 acceptor
1 4 acceptor
1 7 donor
1 9 donor
4 3 5 6 14 cation
4 5 7 8 17 cation
4 6 8 9 18 cation
5 3 4 11 12 13 rings
6 19 25 26 29 30 31 rings
6 20 22 23 24 27 28 rings
6 5 6 8 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
27

> <PUBCHEM_CONFORMER_ID>
00635AF900000001

> <PUBCHEM_MMFF94_ENERGY>
95.8478

> <PUBCHEM_FEATURE_SELFOVERLAP>
67.739

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18335138644977238229
11135609 187 18340767040752212577
11135926 11 18340775849460955433
11136131 41 18334851671646362970
11146346 60 18262789796833679480
11719270 70 18339635647070027674
11991303 11 18337961211167683302
12107183 9 18408595956251528090
12977781 61 17532679886895523802
13150687 139 18411142403252615150
1361 2 18410291381004939453
13911987 19 18413671309940179193
13968360 50 18410290272760711890
14190465 44 18127680733869956624
14790565 3 18339082691231333615
14866123 147 18197220458532228258
15276724 80 17837217343605448504
15400415 2 18411138043660810625
15483637 11 18123752216803183422
15890870 6 18411418410208573605
15927050 60 18413670227429702566
16993438 75 18191027996386526195
17138139 8 17630582679039728759
17899979 129 18267308634276729553
18681886 176 18335136539968730872
19053607 189 18267007393960944729
19315958 150 18264772053037275045
19319366 153 18271518711143191135
19427546 62 18410012134709670621
20721686 124 18262231114832862739
20775438 99 17988650666507480462
23559900 14 17905042556906635291
23576562 1 18045233875973043796
249057 3 18411141364250493268
3103668 31 18122625221827750551
38695281 34 18410013230126940640
4058900 60 18341338799276966601
4403749 210 18336543936210484649
5265222 85 18339079410409361833
563151 97 18199196100522930433
59755656 520 18409443730638550078
6669772 16 18272377442857715334
9658208 31 18200303455071621152

> <PUBCHEM_SHAPE_MULTIPOLES>
606.96
18.48
6.76
0.94
1.76
13.17
-0.07
-24.52
1.69
-1.98
1.73
-1.05
-0.29
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1316.059

> <PUBCHEM_SHAPE_VOLUME>
326.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$