10624
-OEChem-07162116103D
36 37 0 0 0 0 0 0 0999 V2000
-0.4461 -2.8951 -0.0303 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 -1.3055 -0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4368 -3.2739 -1.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9728 -3.5053 -0.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8869 -3.3506 1.3304 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3905 3.1986 -0.1447 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8261 0.5653 0.0799 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2670 1.7647 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 1.2191 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 1.0232 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5045 1.0784 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9209 1.9465 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 3.0990 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1748 -0.3491 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2166 1.5646 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4664 -0.7457 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4700 0.1980 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 -0.7738 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6926 0.5417 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 0.2619 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 1.8766 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0143 0.4388 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6087 2.0704 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5125 3.9872 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9032 4.0655 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9987 2.2986 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7409 -1.7868 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4669 -0.1315 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2851 -0.7518 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1445 -1.4596 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7205 -1.2083 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7006 0.2064 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3059 -0.1197 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8006 1.5482 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 -4.1953 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1320 -4.4684 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
2 14 1 0 0 0 0
3 35 1 0 0 0 0
4 36 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
10624
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
22
33
26
16
11
34
27
24
10
12
30
7
25
6
3
23
4
17
19
29
9
5
15
31
20
8
28
14
32
2
13
18
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.51
11 0.27
12 -0.15
13 -0.3
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.27
19 0.27
2 -0.35
24 0.15
25 0.27
26 0.15
27 0.15
28 0.15
3 -0.77
35 0.5
36 0.5
4 -0.77
5 -0.7
6 0.03
7 -0.81
8 -0.18
9 0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 cation
4 1 3 4 5 anion
5 6 8 10 12 13 rings
6 10 12 14 15 16 17 rings
> <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>
0000298000000001
> <PUBCHEM_MMFF94_ENERGY>
2.8078
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.797
> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18337961082191784157
1100329 8 18121216743269094027
11578080 2 12963442546551616112
11680986 33 17831309298305035717
12035759 4 18127100053853174567
12553582 1 17617951669590085566
12633257 1 18200295728546853128
13140716 1 18121785190263254416
14022349 108 18051143492682671721
14178342 30 18269015119346823905
1420 336 18121220041376390986
15006816 218 18194966232029657526
15042514 8 18336548312650296986
15420108 30 18129669574257429923
16110190 28 17829584199527670642
16945 1 17617950565952639773
193761 8 17760653568591387461
19591789 44 18267308616790918062
20028762 73 18129109003669255887
20510252 161 18343301423069352712
20645476 183 17533808101704926229
20905425 154 17907308653917122591
21650355 55 18338507655430235272
22182313 1 17537167943579905685
23184049 29 17906454681348674196
2334 1 17402340767877137437
23402539 116 18270951440558074061
23728640 28 18337951289587514210
257057 1 17764298844404872796
266924 87 18048868611773565701
2748010 2 18265629684052169861
43471831 8 18191024499786598993
465052 167 17677914472835396273
5364581 5 18053922212840292064
58807428 26 18338242544204718929
6338986 31 17405984532063042911
7364860 26 17836369246182931415
81228 2 18194949971130461762
9709674 26 18343303704054942302
> <PUBCHEM_SHAPE_MULTIPOLES>
361.42
5.98
4.45
0.96
6.57
3.37
-0.09
-1.57
-1.93
-1.71
0.65
0.31
0.32
0.18
> <PUBCHEM_SHAPE_SELFOVERLAP>
747.44
> <PUBCHEM_SHAPE_VOLUME>
210.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$