6438354
  -OEChem-04182403413D

 38 39  0     0  0  0  0  0  0999 V2000
    2.9553   -0.1884   -1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167   -0.8309   -1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    2.0310    0.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -0.0348   -0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -2.2049    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -1.2493   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -1.1149   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489   -2.0641    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -0.8060    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -3.4260    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -0.9002    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -2.4721   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -3.5604    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    1.0400   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    1.1105    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    2.1648   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379    1.3229   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    2.3479    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    3.4021   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    3.4937    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    1.9391   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -0.1717   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338   -1.7866    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -0.2941    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -2.9912    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -4.2827    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    0.0445    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -2.5829   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -4.5123    0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    0.2372    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    2.0948   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    2.4202    2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    4.2943   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    4.4574    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044    3.0200   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8165    1.5163   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236    1.7480   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -0.8631   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 38  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6438354

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.17
10 -0.15
11 -0.29
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.57
18 -0.15
19 -0.15
2 -0.44
20 -0.15
21 0.06
22 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
38 0.4
4 -0.32
5 0.03
6 0.08
7 -0.15
8 -0.18
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
6 14 15 16 18 19 20 rings
6 5 6 7 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00623DD20000000A

> <PUBCHEM_MMFF94_ENERGY>
63.7277

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17979922927372367825
10670039 82 17687480365446521348
11370993 70 18267300013728909025
12173636 292 17834397104765026102
12769317 202 18410573972277111756
12788726 201 17398394131003759226
13134695 92 18193835946866935910
13965767 371 18043515317285448148
14251764 38 18334850667028982235
14466204 15 18408600340943106018
14468879 13 18115874177556483331
14848178 96 18408041814605896725
14957384 54 17971458848402331888
15210252 30 18044396936811406676
17093844 170 18335978688460557540
18335252 114 17688300198011153229
18681886 176 18199177404335423443
20567600 299 18270115687035056533
20621476 13 18408601444301606757
21860390 5 18198908011032430743
22749437 52 18338234976593870129
23559900 14 18337951195198200267
238 59 18201164333467341690
238918 7 17972846277189133572
3187 122 16253055438322662050
345986 75 16738593725940898426
44317340 157 18338223874963045757
474 4 18408321111933623575
54672768 99 18336271240184064492
57124632 79 18340197583295246048
6328613 192 18191306186230212988
7471813 234 17914322490214786891
7808743 9 17544205234329677836
84936 182 18341615935919983370
9981440 41 18193830663993371699

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
8.55
5.08
1.21
12.95
0.18
0.05
-5.47
-1.43
-4.41
0.37
-0.06
-0.69
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
866.263

> <PUBCHEM_SHAPE_VOLUME>
229.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$