439319
-OEChem-12262200333D
29 29 0 1 0 0 0 0 0999 V2000
-3.5643 1.8474 0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7986 -2.6340 -1.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 -2.4817 0.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7433 -0.4529 1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0109 0.8533 -0.6385 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4231 1.4407 -0.8685 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4794 -0.6668 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0413 -0.8317 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7706 0.4957 0.1926 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9393 -0.0740 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 0.1150 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1399 1.8093 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1502 -2.0098 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6815 1.0410 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6733 1.2295 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2756 0.3190 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3855 -1.2914 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 -1.5410 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 0.9508 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6443 -0.5663 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6380 -0.2294 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7755 2.8393 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9704 1.4157 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9549 1.7462 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1816 2.1117 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6445 2.0179 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8368 2.4397 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2254 -3.5131 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7207 -0.5329 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 27 1 0 0 0 0
2 13 1 0 0 0 0
2 28 1 0 0 0 0
3 13 2 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
5 16 2 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 14 2 0 0 0 0
10 20 1 0 0 0 0
11 15 2 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439319
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
11
10
6
12
8
4
9
2
7
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
10 -0.29
11 -0.29
12 0.56
13 0.66
14 -0.29
15 -0.29
16 0.66
2 -0.65
20 0.15
21 0.15
23 0.15
24 0.15
25 0.36
26 0.36
27 0.4
28 0.5
29 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.99
7 0.34
9 0.33
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 3 13 anion
3 4 5 16 anion
6 7 10 11 12 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0006B41700000001
> <PUBCHEM_MMFF94_ENERGY>
26.8846
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.937
> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18341336570046352637
12119455 92 18041553616700573429
12138202 97 18273500065355792430
12932764 1 18187649137214140744
13024252 1 15285350739091059975
13132413 78 17404881726659327507
13380535 76 18341047415452066231
13764800 53 18202288017287130376
14817 1 12365878463843852727
15309172 13 18261956224030135901
15775835 57 18334296439901308232
15852999 172 17988926622091908166
15906896 17 18411698811659725031
16945 1 18262817244972180643
21296965 67 17979074117396852951
21501502 16 18186801430686193620
21524375 3 18268140968435891249
22112679 90 17762932113076513703
23402539 116 18201421576391796325
23419403 2 15336836573869370219
23559900 14 18060137631780745840
2748010 2 18127996151091972782
305870 269 18051691044904302809
430814 3 17986097518670724813
5706482 22 18340762646293228107
69090 78 18334288743330281465
6992083 37 18187641388818845316
74978 22 18413386558008702008
81228 2 18265884951001322643
81539 233 18122904227292698133
> <PUBCHEM_SHAPE_MULTIPOLES>
294.94
5.02
2.35
1.27
5.18
1.48
-0.05
-2.39
-0.65
-1.92
0.33
-0.26
-0.01
-0.31
> <PUBCHEM_SHAPE_SELFOVERLAP>
613.451
> <PUBCHEM_SHAPE_VOLUME>
165.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$