23615311
-OEChem-10012103393D
21 20 0 1 0 0 0 0 0999 V2000
1.2849 0.9726 1.4796 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0743 -1.4158 1.7065 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.3222 -2.3300 -0.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1885 -0.6737 -1.5032 O 0 5 0 0 0 0 0 0 0 0 0 0
3.4196 0.1426 0.2343 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7760 0.9903 0.2928 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.7785 -0.4399 -1.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2096 0.0311 -0.1967 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1206 0.7698 0.0750 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4287 0.7974 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2025 2.1246 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1987 -1.3763 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 -0.0020 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7912 0.4092 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3175 -0.0913 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3335 1.8672 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5039 0.7010 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 2.8659 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2088 2.5543 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9630 2.0385 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6311 1.6297 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
3 12 2 0 0 0 0
4 13 1 0 0 0 0
5 13 2 0 0 0 0
6 14 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
M CHG 3 2 -1 4 -1 6 -1
M END
> <PUBCHEM_COMPOUND_CID>
23615311
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
30
14
28
20
41
27
21
3
24
37
8
38
26
35
32
7
40
36
33
6
42
39
2
29
15
12
5
19
11
31
25
17
13
22
9
10
16
34
18
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.11
12 0.91
13 0.91
14 0.91
2 -0.9
21 0.4
3 -0.9
4 -0.9
5 -0.9
6 -0.9
7 -0.9
8 -0.11
9 0.17
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 2 3 12 anion
3 4 5 13 anion
3 6 7 14 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
0168574F00000001
> <PUBCHEM_MMFF94_ENERGY>
36.3393
> <PUBCHEM_FEATURE_SELFOVERLAP>
56.008
> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18335430019156974325
12138202 97 18339081617663518214
12423570 1 13789150751988882219
13380536 243 18113338617490181220
13380536 305 18261402160290268533
14648413 74 18120100725849929716
14993402 34 18259982682389127396
15775835 57 18113896057032106053
16945 1 18337966622467493886
18186145 218 18411420604957870013
18511873 20 18334290976913534104
20233049 118 17604140437397674020
20511035 2 18055067920344446844
20645476 183 17169008788362658638
20653085 51 18339088189000267673
21501502 16 18119812670972395492
22802520 49 17844807182077797135
23235685 24 18259705588384560009
23402539 116 18341038649750882372
23559900 14 18335708256793453924
2748010 2 18119539974623936100
276578 36 17968095291718654219
3060560 45 18339350877985237471
5084963 1 18341893008729444677
528862 383 16951112976891053466
528886 8 18411419488308310993
81228 2 17173220076752698515
> <PUBCHEM_SHAPE_MULTIPOLES>
247.03
4.48
1.81
1.19
1.99
0.34
0.14
-1.2
-0.69
-0.09
0.01
-0.23
0.23
-0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
494.663
> <PUBCHEM_SHAPE_VOLUME>
143.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$