22833517
-OEChem-03282323323D
43 46 0 1 0 0 0 0 0999 V2000
-5.1578 1.3590 0.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 -1.4696 -0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1092 0.0670 0.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7645 0.5125 -0.3671 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3588 -0.7738 0.2475 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3010 0.6905 0.0327 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5116 -0.5093 -0.5471 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6306 -1.9639 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 1.5913 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 -1.8713 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3025 1.9959 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8086 -0.5749 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1145 0.9015 -0.3942 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3501 -0.8512 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0016 -0.3601 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7180 2.1654 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 0.9147 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8674 -1.4671 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9407 1.0414 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2383 -1.3257 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7747 -0.0723 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7833 0.4196 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2164 0.7005 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -0.4616 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8251 -2.0085 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0103 -2.9068 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6500 2.4966 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7510 1.8918 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1113 -2.0683 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3537 -2.6872 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2977 2.8603 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3221 1.9908 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3637 1.0480 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3412 -0.8500 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9003 -0.0251 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8396 -1.7738 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6605 2.4717 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 2.9758 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 -2.4629 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1063 2.3291 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3596 2.0247 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8807 -2.2015 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3055 1.0051 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 40 1 0 0 0 0
2 12 2 0 0 0 0
3 21 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
22833517
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
12 0.45
13 0.34
15 -0.14
16 0.14
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.08
3 -0.53
39 0.15
40 0.4
41 0.15
42 0.15
43 0.45
5 0.06
7 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
5 4 5 9 12 13 rings
6 15 17 18 19 20 21 rings
6 4 5 6 7 8 10 rings
6 6 7 11 15 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <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>
36
> <PUBCHEM_CONFORMER_ID>
015C696D00000001
> <PUBCHEM_MMFF94_ENERGY>
65.4023
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.696
> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343295977345655143
10906281 52 18338817636004285908
10967382 1 18411136896740382262
11132069 177 18341894095672454334
11315181 36 18334293188848299104
11578080 2 16843026796045147930
12011746 2 18410007719551933900
12107183 9 17691687783827855722
12236239 1 17346596352887585133
12251169 10 18341331171341104846
12403259 226 18268423702281456009
12403260 363 18340203106881469429
12507557 5 18272652359060174793
128620 24 11383835973866657594
13140716 1 18337114574039321169
13675066 3 18334297599563265458
13862211 1 18410287021618337246
14790565 3 17688594184022297180
15099037 51 18409446977301379853
15196674 1 18411418418687361564
15375358 24 18412263917633773574
15536298 74 18342738520307083278
15788980 27 18259988175588904296
16945 1 18193567880613839437
17349148 13 17918275376208228031
17492 89 18120654896616105819
17804303 29 18410857684963744116
1813 80 17312820477048748228
19141452 34 18413107272890221583
200 152 17989484130395533711
20028762 73 18129659841298276015
20645477 70 18342738473342466414
21033648 29 17917979590537598786
21267235 1 18410863178685825574
21279426 13 18120370956306399588
21421861 104 17896590692633536154
23402539 116 18343013398050490733
23559900 14 18343295985730101816
26918003 58 17894911841261672114
296302 2 18411140225055095964
3004659 81 18187930535208624158
335352 9 18410855425773763653
34934 24 18410851054040641118
350125 39 18411984702210702661
351380 180 18410291415079503255
3545911 37 18412826871628928500
4214541 1 18411135844331008805
4921388 177 16009041625923866025
5104073 3 18411136952326979505
542803 24 17675927603567917790
69090 78 18341609330328983767
9709674 26 18336831991050679831
> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
10.31
2.14
0.84
4.02
0.18
0.26
0.05
0.99
-0.38
-0.14
-0.38
-0.13
0.2
> <PUBCHEM_SHAPE_SELFOVERLAP>
909.111
> <PUBCHEM_SHAPE_VOLUME>
224.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$