79070
-OEChem-09292115493D
29 28 0 1 0 0 0 0 0999 V2000
-0.0639 -0.6812 1.5082 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 1.4693 -0.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0634 1.0467 0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4217 -2.6151 -0.4804 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2089 -1.0048 -0.4855 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3004 1.0868 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4209 -0.4516 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 -1.1654 -0.4907 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0832 1.6348 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 1.7500 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0710 -0.9317 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5410 -0.7899 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9729 0.6521 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4338 1.3659 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5839 -0.8174 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 -0.7190 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0725 -0.8513 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1104 2.7303 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 1.3484 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8581 1.2839 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4322 1.5380 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4032 2.8367 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6859 1.3822 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 -2.8381 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6621 -3.0757 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 -1.2026 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5782 -1.1127 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2247 -1.3905 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3460 2.4011 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 1 0 0 0 0
2 29 1 0 0 0 0
3 13 2 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
79070
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
10
27
54
21
40
15
8
59
50
35
25
61
43
58
49
53
48
24
20
57
60
45
17
64
41
46
11
34
26
32
63
13
30
19
62
36
52
42
47
6
3
4
29
31
44
22
7
23
38
16
56
28
14
5
55
51
12
18
33
65
2
39
9
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
11 0.57
12 0.36
13 0.66
2 -0.65
24 0.36
25 0.36
26 0.37
29 0.5
3 -0.57
4 -0.99
5 -0.73
8 0.33
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 2 3 13 anion
3 6 9 10 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
2
> <PUBCHEM_CONFORMER_ID>
000134DE00000001
> <PUBCHEM_MMFF94_ENERGY>
13.1054
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18342455933087168230
11132069 177 18261106417669544917
11715629 250 18411133636849713581
12162725 195 18115584992728431732
12696612 119 17967533484284724820
13571099 52 18272088357098059716
14648413 74 18338520716383369871
15775835 57 18343021133276385272
170605 34 18334293158593481235
18186145 218 18260830375731355719
19973954 147 18337113362958452191
20653085 51 18410866476761662530
20671657 1 18270686363497532502
20671657 53 17556027887578436766
20820808 20 18202562877898323138
20828058 19 8646766690709899009
21028194 46 18337392741980579352
21524375 3 18263919002741245370
21947302 44 18335145267109355234
230 275 18040714753420455604
23402539 116 18048302633736143127
23557571 272 17916308418641392183
305870 269 18410003364803404506
7364860 26 18270681957082756222
8050 44 18337100194641846997
81228 2 17118612913606759250
> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
5.9
2.2
1
2.79
0.59
0.06
-3.76
0.66
-0.91
-0.36
-0.42
-0.14
0.2
> <PUBCHEM_SHAPE_SELFOVERLAP>
454.648
> <PUBCHEM_SHAPE_VOLUME>
148
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$