12314169
-OEChem-09042107003D
36 37 0 1 0 0 0 0 0999 V2000
-0.9055 0.0339 1.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0422 1.0212 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2720 0.9290 -1.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4944 -1.7926 -0.7883 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9140 2.0863 0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1621 -2.5092 1.7843 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5522 -2.1706 -1.3672 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 1.7811 1.2079 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 0.5317 -0.8775 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9484 -0.7289 -0.0121 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1861 1.6679 -0.1749 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5236 -1.0779 0.4401 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8037 1.2103 0.2866 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5057 -2.2431 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3266 0.6183 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1580 1.4159 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 -0.5844 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0950 -0.9947 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4662 1.0055 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9346 -0.1998 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4568 0.3164 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6119 -0.5758 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1169 2.5315 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9165 -1.3693 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3909 1.9951 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9327 -3.1502 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0523 -1.9886 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7169 0.1755 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6704 -2.5374 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8543 1.3853 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1742 -3.2490 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8105 2.3650 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1300 -1.1962 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 -0.5257 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8399 -2.5903 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1513 1.3456 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 28 1 0 0 0 0
4 10 1 0 0 0 0
4 29 1 0 0 0 0
5 11 1 0 0 0 0
5 30 1 0 0 0 0
6 14 1 0 0 0 0
6 31 1 0 0 0 0
7 18 1 0 0 0 0
7 35 1 0 0 0 0
8 19 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
20 34 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12314169
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
248
907
83
488
840
80
487
847
178
758
613
329
796
374
168
25
297
703
869
659
204
501
274
52
866
837
763
139
630
7
380
701
422
331
784
606
367
54
678
794
661
115
749
198
69
680
607
85
699
423
269
898
359
253
727
514
4
191
775
451
471
70
99
246
176
258
807
597
461
16
14
291
167
48
113
406
455
214
906
10
792
768
543
364
437
31
196
860
539
636
116
412
658
581
2
420
35
287
715
141
833
109
643
279
251
365
20
602
433
542
175
387
129
22
675
51
575
162
3
92
582
577
336
875
314
53
55
6
114
66
203
861
912
79
132
186
188
216
316
60
30
262
836
716
122
12
68
851
547
845
278
107
714
23
486
270
164
765
730
573
706
574
9
382
103
589
453
319
909
47
202
803
844
218
734
753
783
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.08
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 -0.15
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.15
34 0.15
35 0.45
36 0.45
4 -0.68
5 -0.68
6 -0.68
7 -0.53
8 -0.53
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 donor
1 8 donor
6 1 9 10 11 12 13 rings
6 15 16 17 18 19 20 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
20
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
5
> <PUBCHEM_CONFORMER_ID>
00BBE63900000001
> <PUBCHEM_MMFF94_ENERGY>
62.494
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.11
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18199471146128212280
11370993 70 18409158939799426098
11471102 22 18060708290646393620
11578080 2 15194130774794917889
11615757 297 16200152118735811176
12500047 106 18186521016545273534
12553582 1 17541686222761649218
12592029 89 17531246107027209017
12633257 1 18335975373193756848
13296908 3 18342745113034455532
13544592 145 18335703784835823494
14289901 80 17846774122406559440
15375358 24 18337103561980323580
16752209 62 17749951171530472235
16945 1 18197793299499309388
17492 89 18273495667246777318
17834072 14 18411132575818568724
18186145 218 18262521390165524581
19049666 15 18411992342641011306
200 152 17346875637241233284
20279233 1 18410857668200417876
20645476 183 15430335636527321680
20645477 70 17775001254809626780
20832881 197 17836374752510314008
21069387 34 18201162057139989012
21339142 149 18412546535203705881
23402539 116 18263347230935671181
23557571 272 18264770033304867539
23558518 356 18340497694161706873
23559900 14 18411978066423102188
2748010 2 18337126647345312558
5104073 3 18202283571916832138
69090 78 18343580712007299757
74978 22 17604440698676991876
81228 2 18261686981341687673
8809292 202 18266471927238979734
9709674 26 18411140276858727030
9925002 15 10743272628681114640
> <PUBCHEM_SHAPE_MULTIPOLES>
364.64
7.6
2.44
1.35
2.51
0.91
-0.16
-0.89
1.15
-0.53
-0.72
0.05
0.5
1.31
> <PUBCHEM_SHAPE_SELFOVERLAP>
768.657
> <PUBCHEM_SHAPE_VOLUME>
202
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$