13879965
  -OEChem-06042102483D

 41 40  0     1  0  0  0  0  0999 V2000
    0.5197   -0.7553    2.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -2.3909   -1.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895   -1.7027    0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -0.4818   -0.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   -1.6991    0.8254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    0.9942   -0.0861 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6463    0.6439   -0.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7803   -0.3626    0.3120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9989   -0.7574    0.0839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5857    2.1637    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948    0.5816   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.6701    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    1.1293   -1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    1.3372    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166   -1.5346   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    3.5341    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -0.0295   -2.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147    1.0364    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    1.2620   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062   -0.4425    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -1.1934   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078    2.0411    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    2.1486    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    0.0372   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    1.6047   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -0.4567   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    2.0235   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    0.2787   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    1.1970   -2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.3125    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    1.5249    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    0.7520    1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    3.5819    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312    4.3048    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227    3.7845   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180   -1.8423    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -2.6116    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787   -1.1026   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    0.0984   -2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    0.4555   -2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -3.1312   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 41  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13879965

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
416
337
612
332
867
510
294
695
516
952
581
397
933
931
838
415
392
218
263
619
428
713
1028
990
117
369
821
817
502
140
171
1
433
347
802
571
998
503
344
457
286
141
353
28
601
703
1021
193
152
359
683
1018
32
995
845
95
737
194
167
800
371
76
388
217
1002
1016
255
153
258
29
40
267
824
338
61
645
451
463
137
11
331
109
557
97
515
372
383
660
910
609
133
189
566
375
476
223
148
69
638
938
33
378
551
907
785
1034
577
20
12
546
419
1045
686
364
894
647
45
202
51
196
639
71
448
107
471
158
5
613
400
904
987
880
34
877
87
46
49
282
3
504
154
892
190
358
473
722
91
243
66
969
94
44
662
754
741
275
220
356
22
352
188
57
440
59
210
470
447
150
4
149
658
526
23
21
675
60
298
63
681
248
27
816
607
120
293
48
756
56
846
277
176
79
64
1042
65
302
155
342
10
7
108
100
595
264
698
114
160
363
18
36
9
17
588
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
12 0.57
15 0.66
2 -0.65
26 0.37
3 -0.57
36 0.36
37 0.36
4 -0.73
41 0.5
5 -0.99
8 0.36
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00D3CA9D00000006

> <PUBCHEM_MMFF94_ENERGY>
22.8713

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.882

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408039632461985940
11715629 250 18338507646855494760
12173636 292 18340481154390115709
12186901 62 18412833481815731983
12491281 212 18262527987414561320
12553582 1 18267859674112148695
12932764 1 18413109480693426226
13693222 7 18187641349826704684
14863182 85 15254364620162120351
15342168 16 16733286589196999628
15490181 8 17835223568495126483
15775835 57 18041283166620049132
18186145 218 18060423529787794442
18785283 64 17330572947046001793
20449540 30 18113617885086102589
20671657 1 18118683219227721848
21501502 16 18261111825202026274
21524375 3 17975410209898816529
21618674 68 18056197114338581836
22802520 49 17989208122748874912
228727 97 18041275564617456603
23557571 272 18200027472872726432
23598291 2 18115869603221588338
23598294 1 18411418410524837963
2748010 2 18054484049621216049
312423 11 18041282075772280658
6049 1 17918276458788016912
74978 22 18193263114066477402
7615 1 17895183373157048986
7832392 63 18265051340915087816

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
6.95
2.77
1.55
3.83
1.44
-0.36
0.21
-2.47
-3.16
0.2
1.25
0
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.881

> <PUBCHEM_SHAPE_VOLUME>
197.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
