7045767
-OEChem-11122201163D
31 30 0 1 0 0 0 0 0999 V2000
0.1642 0.9044 -0.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6794 -2.5350 0.0659 O 0 5 0 0 0 0 0 0 0 0 0 0
1.7823 -0.9934 -1.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6868 1.9799 1.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3644 -0.3438 -0.0391 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.0660 -1.0879 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0175 -0.1337 0.7377 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8410 0.3376 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1276 0.7045 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4226 -1.3293 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3679 -0.8092 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0004 -1.5087 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0355 1.9012 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0876 2.9134 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 -1.5726 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2770 -1.8658 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2879 0.3118 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1852 1.1739 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 0.7255 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8670 -0.4033 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 0.8967 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8272 1.6592 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 0.3135 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0712 -1.7927 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5635 -2.0855 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3568 -0.7870 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1374 -0.1521 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2107 -1.5766 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1173 3.4063 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3678 2.4260 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8434 3.6681 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
13 14 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
M CHG 2 2 -1 5 1
M END
> <PUBCHEM_COMPOUND_CID>
7045767
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
14
4
11
5
3
2
9
7
10
13
12
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
12 0.91
13 0.66
14 0.06
2 -0.9
3 -0.9
4 -0.57
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 2 3 12 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <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>
006B828700000001
> <PUBCHEM_MMFF94_ENERGY>
45.7549
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18124588936577511792
12423570 1 9815145567634654400
13380535 76 17975121347251198819
14817 1 13872472859975929132
15490181 8 18046913958881162329
15775835 57 17538555909062792069
161256 15 18333730234404686309
16945 1 18262807379099894833
17990270 104 18409439306468716011
20233049 118 17607509242483317005
20361792 2 18339643317618166199
20645477 70 18265037198120902599
20653091 64 18342459261370129627
20711985 327 18343299223982390650
20711985 344 17760075229527083912
207724 885 18269845211669986379
21061003 4 18339928086845296979
21524375 3 17612868605538430200
23419403 2 15224197959601575458
23552423 10 18340772645204147715
23557571 272 17769652002245060742
2748010 2 18189596290169887941
305870 269 18200312263453666864
68419 9 17129619853390733619
6992083 37 17985278382518445003
7364860 26 18271523207810172603
74978 22 18412543185287385843
81228 2 17834680387854130368
81539 233 18046617077920012429
> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
4.33
2.75
1.21
3.3
0.9
-0.02
-1.55
0.24
-2.69
0.52
0.08
0.23
0.03
> <PUBCHEM_SHAPE_SELFOVERLAP>
497.164
> <PUBCHEM_SHAPE_VOLUME>
159.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$