65091
  -OEChem-06042102363D

 44 45  0     1  0  0  0  0  0999 V2000
    1.4263    2.2970    0.1566 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.0770    1.2813   -0.6232 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.5507   -1.3693    0.5823 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -1.0469    0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -3.6888   -0.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    0.8296    0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    2.0122   -0.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490   -2.0066    0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    2.9509   -0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    3.1379    1.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639   -0.1560   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132    2.0599    0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    1.2146   -1.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -2.5273    0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652   -1.9101   -0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941   -1.0050    1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -0.5370    0.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    0.1962    0.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2051    2.4546   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -2.3689   -0.9603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0395   -1.3541    0.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9372   -2.0264   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -1.5584    0.2031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4684   -0.0553   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753    0.7837    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -0.8417    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390    1.7957   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798    1.4380    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -2.3304   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -1.7635    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -2.8646   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -1.2177   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360   -2.4084    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    0.4248   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -0.2630   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -4.3007   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    1.0092    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    2.8301   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    3.3346   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990    2.2567    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307    3.4279   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265    2.9381    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -3.3506    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -2.6089   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  6 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 39  1  0  0  0  0
 12 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  2  0  0  0  0
 19 28  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 24  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 27  2  0  0  0  0
 25 37  1  0  0  0  0
 27 28  1  0  0  0  0
 27 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65091

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
337
327
497
364
76
135
55
144
593
218
496
540
543
183
635
408
598
193
210
68
526
595
205
385
121
44
74
34
155
601
225
252
558
10
61
554
247
308
96
642
145
164
594
407
12
345
443
507
412
535
109
527
26
234
330
190
585
438
332
108
241
58
365
226
101
154
179
344
31
81
274
336
328
425
163
175
2
442
60
486
471
13
261
115
523
557
166
268
531
65
381
281
290
529
339
14
444
182
233
492
653
380
272
37
251
5
284
431
414
27
278
348
232
150
83
139
583
131
149
38
64
239
85
270
15
148
46
158
602
273
123
113
429
199
428
80
646
119
36
93
213
409
539
509
447
25
141
264
138
517
257
70
88
215
494
334
255
160
126
165
4
628
100
201
124
49
51
280
177
181
72
3
87
136
9
424
248
6
8
157
237
483
343
243
178
388
24
17
216
288
562
18
63
110
289
262
297
655
245
116
67

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.51
10 -0.7
11 -0.54
12 -0.77
13 -0.7
14 -0.77
15 -0.77
16 -0.7
17 -0.47
18 -0.66
19 -0.85
2 1.51
20 0.28
21 0.28
23 0.58
24 0.28
25 -0.04
26 0.84
27 -0.14
28 0.49
3 1.51
36 0.4
37 0.15
38 0.15
39 0.5
4 -0.56
40 0.4
41 0.4
42 0.5
43 0.5
44 0.5
5 -0.68
6 -0.55
7 -0.54
8 -0.57
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 18 donor
1 19 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 8 acceptor
1 9 acceptor
4 3 14 15 16 anion
5 4 20 21 22 23 rings
6 17 18 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0000FE4300000001

> <PUBCHEM_MMFF94_ENERGY>
-7.1367

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.31

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17630870798188564632
11756154 67 17615686233693761058
12107183 9 18262795142748670458
12403260 363 18339640148559828511
12422481 6 18113900399402532149
12788726 201 17988937643105155568
13073987 5 18335701692896619418
13583140 156 18191319375172322715
13785724 45 18049442535447724586
14117953 113 18270963419649429558
14466204 15 18339921515687414769
14790565 3 18411140220944803501
15183329 4 18409171004172695397
15196674 1 18409731768172333805
1601671 61 18339638936714523219
17349148 13 17346610685045758786
17818456 19 18343023268017569320
1813 80 17022896874354438548
19591789 44 18410008814742304885
21033648 29 18201431540858653505
21279426 13 18411140199338364869
21421861 104 18114446913128015456
21703447 108 17339267235841493194
23559900 14 18270115695910172171
2838139 119 18339353073009268893
3004659 81 18261397724422066316
338550 245 18408039632730530412
34934 24 18340768264706673532
350125 39 18340209682713880203
3680242 22 18265903458031082681
5104073 3 18408325501395488553
6138700 20 18339084761637997230
8509985 295 18411419505577987468

> <PUBCHEM_SHAPE_MULTIPOLES>
496.53
13.57
3.8
1.09
2.82
0.04
0.05
2.34
-1.24
-0.63
0.16
-1.38
0
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
982.917

> <PUBCHEM_SHAPE_VOLUME>
296.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
