440574
-OEChem-03232314433D
48 51 0 1 0 0 0 0 0999 V2000
-4.4329 1.5983 -1.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6932 -1.2385 -0.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7051 0.4609 -1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4374 0.6151 0.5529 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8492 0.5759 -0.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4192 -0.4936 -0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5352 -0.7832 0.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9127 -0.5186 0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2824 -1.8809 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7540 -1.8462 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2202 1.9864 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8851 1.6098 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4917 0.9014 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9097 -0.4336 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1935 1.0562 -0.1870 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6389 2.0003 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7305 -1.4562 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7280 -1.1806 1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0222 -1.0391 1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2359 -1.2879 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7002 1.2044 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6238 0.1499 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4936 0.4226 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7372 0.7171 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4597 -0.2161 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2360 -2.3002 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2477 -2.5849 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7969 -1.6466 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2060 -2.8358 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3631 2.7610 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2364 2.2506 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6538 2.6072 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9383 1.6659 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0419 1.2425 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 1.8799 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0778 2.9884 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4590 -1.2565 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 -2.5070 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7828 -1.2827 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3433 -0.4607 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2478 -2.1442 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0390 -0.9233 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3558 -0.5048 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7756 -2.1039 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7342 -1.9032 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5959 -1.6022 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0711 2.2236 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2724 1.2281 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 48 1 0 0 0 0
2 14 2 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 21 2 0 0 0 0
14 15 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
440574
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
13 -0.28
14 0.45
15 0.34
16 0.14
2 -0.57
20 0.06
21 -0.14
22 0.49
3 -0.57
47 0.15
48 0.4
7 0.06
8 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
5 5 7 12 14 15 rings
6 4 5 6 7 9 10 rings
6 4 6 8 11 13 16 rings
6 8 13 17 20 21 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6
> <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>
20
> <PUBCHEM_CONFORMER_ID>
0006B8FE00000001
> <PUBCHEM_MMFF94_ENERGY>
61.0612
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.696
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18114177583743713763
10498660 4 18335979792097886437
10759866 29 17968372330263225248
12011746 2 18412261740058954965
12236239 1 18113615677863022946
12403259 226 18200024170528321921
12403259 415 18411974780767995505
12788726 201 18197496225201951913
13221675 6 18411701023467395946
13224815 77 18334296465581084171
13583140 156 17385731274808810529
13944108 23 16822474278671916237
14790565 3 17981901747602712249
15099037 51 18342174444940413639
15163728 17 16517628289195728911
15196674 1 18413388730634178916
15238133 3 18042389275502162912
15536298 74 18130502032823385568
1601671 61 18411136909683520692
16752209 62 18200588086269123369
16945 1 18197214960704258576
17349148 13 16845575331001655815
17959699 21 18113903758219964244
1813 80 13254805637932188984
18186145 218 18411409593025615841
19862831 5 18412545401036849512
200 152 17346599668470468753
20645477 70 18060422434597468796
20775438 99 16766711893627790119
20871999 31 18411139147023761374
21033648 29 18409721889774134969
21069387 34 14692567736546857198
21267235 1 18343029920710862231
21637258 2 15410622428898634396
221357 26 18343015610407209805
221490 88 18268713994314004330
22393880 68 18411408527636206765
23402539 116 18060422382989295748
23402655 69 18411704266410323452
23493267 7 18040999552675538563
23559900 14 18131344245924767384
2748010 2 18411414055338374425
296302 2 15646771201888514714
3004659 81 18335705988840205766
3286 77 16128649739193710594
335352 9 18269838618531170693
34934 24 18412820305209313512
350125 39 18412831283378077561
4028521 119 18408038498711399765
4280585 95 17407974184839211654
4340502 62 16732994089033900529
474 4 17458915950059218692
4921388 177 16805615805767683835
4990 188 18202568371514740588
5104073 3 18412544310035964442
633830 44 17822292431210267198
7364860 26 18059007427509778720
9709674 26 18268143330884214403
> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
9.69
2.13
1.18
2.24
0.23
0.33
0.57
-3.64
-0.41
0.05
-0.11
-0.15
0.35
> <PUBCHEM_SHAPE_SELFOVERLAP>
940.715
> <PUBCHEM_SHAPE_VOLUME>
236.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$