10465
-OEChem-03022314063D
53 52 0 0 0 0 0 0 0999 V2000
10.1241 0.5848 -0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1064 -1.4481 0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1195 -0.2874 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4298 0.5053 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1658 0.5418 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6782 -0.3787 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4389 -0.3066 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9533 0.4591 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 0.5744 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2026 -0.4221 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9651 -0.2737 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5119 0.3676 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 0.5587 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7984 -0.4600 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5239 -0.2885 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0710 0.3862 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7740 0.5907 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3138 -0.4740 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0388 -0.2298 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 -0.8860 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 -1.0023 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4532 1.1969 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4431 1.1210 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1332 1.1666 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1966 1.2253 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6991 -0.9505 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6335 -1.1034 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4398 -0.9449 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4501 -0.9697 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9894 1.1994 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9405 1.0129 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6778 1.2252 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6929 1.2252 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1712 -1.1544 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1985 -0.9928 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9787 -0.9184 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9489 -0.9379 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5167 0.9342 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5255 1.1107 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2591 1.2342 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2433 1.1918 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8128 -1.1799 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7826 -1.0459 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5333 -0.9254 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5279 -0.9607 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0426 1.1374 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1284 0.9254 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7710 1.2611 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7877 1.1910 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3868 -1.2205 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2998 -0.9972 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2130 0.1490 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9634 0.0776 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 53 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
10465
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
29
15
27
55
50
45
18
44
23
20
17
28
26
31
14
2
22
47
42
53
51
43
19
21
10
5
6
16
12
4
41
39
32
56
52
33
8
24
11
40
35
49
37
46
25
36
30
38
7
48
34
9
54
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
17 0.06
19 0.66
2 -0.57
53 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
3 1 2 19 anion
> <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>
000028E100000001
> <PUBCHEM_MMFF94_ENERGY>
-1.002
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354
> <PUBCHEM_SHAPE_FINGERPRINT>
14251764 46 18410573985151451137
14251920 1 18410856555344822272
15061470 23 18410291406505971053
15510794 2 18408045113272850115
20812841 46 17489300911476100312
21362267 20 18187646937928409011
232437 2 18412825789529297975
23521765 1 18341895194714596608
23581129 1 18409448089539588805
33684 2 18410855460128161793
67123 10 18410575088963327461
8209 1 18410575088958052704
9663363 56 16153426160838289748
> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
44.84
0.87
0.61
15.24
0.08
0
4.14
-0.06
-0.68
0.01
0.1
0
-0.13
> <PUBCHEM_SHAPE_SELFOVERLAP>
688.263
> <PUBCHEM_SHAPE_VOLUME>
242.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$