134863811
-OEChem-12282221413D
24 25 0 0 0 0 0 0 0999 V2000
0.8131 0.2134 0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 -1.0380 0.4822 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4378 1.5358 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9367 1.2205 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7953 -0.7634 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 -0.2385 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5887 0.1051 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5566 -2.1758 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 1.1920 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 1.0999 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4969 -1.0910 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3122 -0.0599 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0602 2.0571 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2968 2.1689 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2781 1.4095 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5398 1.8207 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9509 -0.7800 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 -2.7270 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9331 -2.2163 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4928 -2.6984 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8659 2.1008 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3069 1.9285 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9235 -2.0169 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3919 -0.1543 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 7 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 17 1 0 0 0 0
7 9 2 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 10 1 0 0 0 0
9 21 1 0 0 0 0
10 12 2 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
134863811
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 0.16
12 -0.15
17 0.15
2 -0.62
21 0.15
22 0.15
23 0.15
24 0.15
3 0.37
4 0.14
5 -0.04
6 -0.29
7 0.41
8 0.14
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 acceptor
5 1 3 4 5 6 rings
6 2 7 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <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>
0809DBC300000001
> <PUBCHEM_MMFF94_ENERGY>
44.2677
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409162203711073701
107287 299 18272940444181302046
11471102 20 18341609304511635677
12524768 44 18335421253249626543
12897270 3 18410575093274158052
12932764 1 17132105845060337937
13380535 76 18409443713052583130
14144814 61 18410293588327732441
14325111 11 18409165515130599017
14648413 74 18409729538868159376
15219456 202 18410575076078432069
15775835 57 17988080109649382116
16945 1 18412266129278043861
17844478 74 18187938282728096609
17990270 104 18339924809922348126
18186145 218 18266458707256114429
19973954 147 18410858724388040597
200 152 17989196062791710461
20201158 50 18411136913651297395
20279233 1 18408321077468325127
20645477 70 18271801264399383759
20871998 184 18194407907867153999
21501502 16 18410011009491542569
23402539 116 18188756353680806623
23402655 69 18342446011929018477
23552423 10 18114186332417996015
23559900 14 17762332514806186742
2748010 2 18337111172335279167
3248919 1 18341323414387614041
369184 2 18341894095529990505
581208 293 18343014527627012766
6333449 129 18335416881115350485
69090 78 18412257346682015775
7364860 26 18342738468920735766
8809292 202 18260835899064729266
> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
5.25
1.81
0.71
0.92
0.42
-0.01
-0.39
0.18
-0.65
-0.15
0.06
0.04
0.63
> <PUBCHEM_SHAPE_SELFOVERLAP>
500.849
> <PUBCHEM_SHAPE_VOLUME>
132.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$