16275313
  -OEChem-05072413003D

 41 43  0     1  0  0  0  0  0999 V2000
    1.8570   -4.1480   -0.9235 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -0.6652    1.5344 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539   -2.0468   -0.1084 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -2.2158    1.6933 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    0.1974    1.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -1.5437   -0.2718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -1.9963   -1.6481 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.6575   -1.7235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -0.9627   -0.4596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    0.9253    0.4912 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083   -0.5077    1.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5509    0.4515   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    1.7782    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    1.5954    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -1.7968    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -2.4913   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    1.2796   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -0.0997   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    1.7593   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139    2.1609   -1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127    3.1345    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -0.3902    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    3.5304   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    4.0174   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -1.3085    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490   -0.7358    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565    0.2305   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728    0.4591   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    2.6364    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368    1.9148    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    1.8713    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    2.1786    2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -2.3467   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -2.4320    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -0.5856   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269   -2.5851   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -0.1931   -2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    1.8118   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    3.5412    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    4.2142   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686    5.0850   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
  8 18  1  0  0  0  0
  8 37  1  0  0  0  0
  9 18  2  0  0  0  0
  9 22  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16275313

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
157
212
204
506
115
107
359
28
649
179
217
650
364
14
62
106
243
509
397
86
380
491
208
375
314
612
660
645
79
228
258
110
270
316
504
295
369
67
250
239
281
334
395
356
205
114
24
7
343
583
11
613
589
283
460
677
358
499
330
354
336
206
656
604
293
155
160
249
421
8
23
454
305
191
472
529
52
220
184
4
41
16
22
93
414
30
144
15
485
253
482
65
43
29
242
3
489
352
310
5
102
637
59
49
84
353
275
94
535
51
223
36
490
75
17
425
627
68
121
122
195
33
510
2
20
251
125
248
21
365

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.38
10 -0.62
11 0.28
14 0.28
15 0.3
16 0.5
18 0.41
19 0.31
2 -0.34
20 -0.15
21 -0.15
22 0.48
23 -0.15
24 -0.15
25 1.16
3 -0.34
35 0.37
36 0.37
37 0.4
38 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
5 -0.56
6 -0.73
7 -0.41
8 -0.52
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
3 8 9 18 cation
3 9 10 22 cation
5 5 11 12 13 14 rings
6 17 19 20 21 23 24 rings
6 9 10 17 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00F8577100000001

> <PUBCHEM_MMFF94_ENERGY>
63.0833

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.567

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17988927820793900674
10366900 7 18267017250546716566
1100329 8 17547000188360252990
12293681 4 17261597266805601922
12553582 1 18264232303805765527
12633257 1 18049718521207330698
128993 33 18130205113587487392
13083527 12 18265617770129440895
13583140 156 18055351336251165526
14081887 123 18336829667446953523
14223421 5 18268148665075399030
14787075 74 17605556759061620666
14840074 17 18200310047529701383
150020 26 18055619639290945778
15806764 133 17628933239614880086
20681677 76 18126559012074424470
21421861 104 17971784235388615833
23557571 272 18261115114846281535
23559900 14 18191318078113201014
3187 122 18334566932483210189
392239 28 18260546749134532810
394222 165 17099493363781056564
469060 322 18054476331296044150
49207404 50 18342172233327752594
6004065 56 18338509872340274223
6287921 2 18340487859113717412
81228 2 18044385924383332263
9709674 26 18124308298961090662
9981440 41 17551461710419416648

> <PUBCHEM_SHAPE_MULTIPOLES>
465.74
8.1
4.9
1.56
2.57
0.41
0.16
-1.8
4.49
-0.55
-1.28
0.14
-0.27
2.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
986.265

> <PUBCHEM_SHAPE_VOLUME>
264.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$