23724507
-OEChem-10081920533D
33 33 0 1 0 0 0 0 0999 V2000
2.9557 0.8870 -0.4473 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.0449 0.2839 0.8654 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5443 -1.2738 -1.3285 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 -3.5508 -0.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7852 -0.2215 -0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1546 -2.4140 1.8354 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1965 1.1385 -0.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6684 3.4984 0.6894 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9052 0.3278 0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1975 2.1371 0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6563 1.2042 -1.7361 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0669 0.2036 -0.1316 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6211 -1.2223 -0.2440 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4807 -2.2108 -0.4944 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6295 -2.0332 0.5428 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0756 -0.5742 0.6243 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1575 1.1989 0.2543 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6182 2.6212 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6523 0.5080 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1655 -1.5066 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0825 -2.0651 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4698 -2.6914 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 -0.4584 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5943 0.9429 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 2.7265 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2741 2.9408 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0695 -1.0294 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2078 -4.1416 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 -2.3448 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8735 1.7884 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2987 4.3977 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7327 0.8097 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6756 2.9880 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
1 11 2 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 27 1 0 0 0 0
4 14 1 0 0 0 0
4 28 1 0 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
6 29 1 0 0 0 0
7 17 1 0 0 0 0
7 30 1 0 0 0 0
8 18 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
23724507
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
7
3
15
10
4
8
9
13
16
5
6
12
2
11
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.51
10 -0.77
11 -0.7
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
2 -0.56
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.5
33 0.5
4 -0.68
5 -0.55
6 -0.68
7 -0.68
8 -0.68
9 -0.77
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
4 1 9 10 11 anion
6 2 12 13 14 15 16 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6
> <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>
016A01DB00000001
> <PUBCHEM_MMFF94_ENERGY>
11.0694
> <PUBCHEM_FEATURE_SELFOVERLAP>
81.292
> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 18341610395480873437
13544592 271 17260733569971837848
14648413 74 17690009933695386489
15490181 8 18260835890764977418
15775835 57 18260830388700731764
16945 1 18341331209811447454
17134986 127 18194410982784130948
20510252 161 17899136297736903146
20511035 2 17266921158031168831
20671657 1 17695068795105616997
21524375 3 18261956254126321640
22802520 49 17984988356114167466
23402539 116 18199170953298832454
23419403 2 16474103055689081127
23557571 272 17986388017453144408
23558518 356 18335987493111703514
23559900 14 18273214219205057400
2748010 2 18338810995879370646
305870 269 18192429675879102736
3060560 45 17550108060975684005
353137 74 18337096969052556535
53812653 8 18410283735862925627
5939293 188 17040072035800821801
7364860 26 17836083368785699064
81228 2 18121787397960925128
> <PUBCHEM_SHAPE_MULTIPOLES>
315.59
4.94
3.73
1.17
3.24
0.36
0.01
-3.94
1.24
-2.35
-0.47
0.37
0.28
-1.09
> <PUBCHEM_SHAPE_SELFOVERLAP>
620.928
> <PUBCHEM_SHAPE_VOLUME>
188.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$