10466
-OEChem-09032121153D
51 50 0 0 0 0 0 0 0999 V2000
11.1672 -0.5129 0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1374 0.5677 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0899 -1.4447 0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 -0.3374 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 0.4909 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 0.5058 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4172 -0.3577 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6985 -0.3295 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6677 0.5221 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9689 0.5030 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9754 -0.2749 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2204 -0.3760 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2245 0.6038 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5269 0.4143 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4993 -0.2472 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7753 -0.4651 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7693 0.6014 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0460 0.3591 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0355 -0.2228 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1571 -0.8826 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 -1.0913 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1321 1.0710 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1585 1.2151 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4415 1.2400 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3795 1.0739 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4139 -1.0691 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 -0.9437 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7536 -0.8631 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6478 -1.0933 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6250 1.1283 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6719 1.2226 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9333 1.0144 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0190 1.2777 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 -0.9851 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0269 -0.8702 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1811 -1.1261 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2230 -0.9256 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1793 1.2008 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2509 1.3050 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5728 1.1529 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5183 0.9776 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5303 -0.8683 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4737 -0.9386 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7332 -1.2249 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8130 -1.0183 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7321 1.2384 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8336 1.2401 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1431 1.0875 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0505 0.8893 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9612 0.0388 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9620 0.0397 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 50 1 0 0 0 0
2 19 1 0 0 0 0
2 51 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
10466
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
11
29
7
34
23
26
28
21
4
40
44
36
32
10
35
20
15
42
2
48
6
3
14
43
33
8
41
31
45
47
16
9
27
25
19
22
37
30
39
17
12
18
46
5
38
24
13
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
17 0.06
18 0.28
19 0.66
2 -0.65
3 -0.57
50 0.4
51 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 19 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
19
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
000028E200000001
> <PUBCHEM_MMFF94_ENERGY>
1.5196
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43
> <PUBCHEM_SHAPE_FINGERPRINT>
14251764 46 18410573989456967940
14251920 1 18410573980856483842
14344974 52 7925620099379491422
15061470 23 18409728456742453828
15510794 2 18413674604180218430
155225 1 11600008747401264195
21362267 2 17346018048886070192
21362267 20 18186519933835150251
21362267 313 18266737987562267210
232437 2 18260547822844402346
23521765 1 18341895190430159405
23528940 14 18271526516518708767
23581129 1 18409448085244615012
246663 6 16877944931969857388
33684 2 18334294266884882508
59521270 166 16443057289271452039
67123 10 18410575088963327460
8209 1 18413389834446087740
> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
43.4
0.87
0.62
14.24
0.07
0.01
3.44
-4.6
-0.7
-0.01
0.04
-0.01
0.06
> <PUBCHEM_SHAPE_SELFOVERLAP>
680.139
> <PUBCHEM_SHAPE_VOLUME>
237.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$