13849
-OEChem-03062314503D
47 46 0 0 0 0 0 0 0999 V2000
8.8677 0.5591 -0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8120 -1.4466 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1394 0.5302 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3896 -0.3518 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 -0.2654 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 0.4882 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4192 0.6120 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9126 -0.3940 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 -0.2412 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1839 0.4434 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9748 0.5819 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4342 -0.4386 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2433 -0.2721 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7340 0.3476 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4967 0.6010 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9777 -0.5277 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7617 -0.2261 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1675 1.2285 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 1.1387 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4127 -0.9274 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3448 -1.0734 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1717 -0.9913 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 -0.8432 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7189 1.1972 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6245 1.0785 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 1.3082 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3714 1.2148 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9625 -0.9688 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8465 -1.1167 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 -0.9533 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7406 -0.8350 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2437 1.1818 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1441 0.9995 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9185 1.1889 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0366 1.2820 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4768 -0.9832 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3582 -1.1931 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2103 -0.9413 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2839 -0.9122 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8255 1.0908 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6910 0.9026 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4822 1.2042 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5297 1.2684 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9384 -1.2583 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0745 -1.0713 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8743 0.0854 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6929 0.0287 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 47 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
13849
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
8
2
4
23
6
21
24
30
19
11
29
3
17
5
7
9
13
20
15
31
26
10
25
18
27
12
22
16
14
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
15 0.06
17 0.66
2 -0.57
47 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 17 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <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>
0000361900000001
> <PUBCHEM_MMFF94_ENERGY>
-1.6517
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355
> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18341618131555490281
11638347 137 13542470847917039092
14123256 10 18410012135084165031
14202775 3 18342744022583313303
14251764 18 17917997156953877842
14251764 46 18410856563934763374
14428016 248 12540699197863778031
155225 1 11602542026550099998
18006028 8 17704071793676712024
20621476 8 17821726130765597599
21095086 128 18413106165379496295
21150785 3 18410573985156738897
21315763 28 18341895190383128433
22224240 67 12679460885119389796
232437 2 18343864425004986231
23521765 1 18342176669907546153
23581129 1 18409448089539588801
246663 6 17561366188614115625
28498 318 18408885122691186990
33684 2 18410573985156725899
4325135 7 18408885135718494335
5283156 175 18342740706619510212
59682541 35 11455885875871392207
67123 10 18410856572524691461
8209 1 18410575088958059209
> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
35.14
0.89
0.63
11.66
0.09
0
3.85
-4.16
-0.63
-0.01
0.12
-0.01
-0.03
> <PUBCHEM_SHAPE_SELFOVERLAP>
613.302
> <PUBCHEM_SHAPE_VOLUME>
216.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$