44263344
-OEChem-09232116213D
55 58 0 1 0 0 0 0 0999 V2000
4.3952 0.5996 -0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2391 1.2203 -2.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6858 2.2605 -1.7711 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2233 -1.9269 1.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1305 -1.7560 0.3389 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3469 -3.3869 -0.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 0.4276 1.0373 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9498 0.5372 -0.2346 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3562 0.8758 0.8301 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0030 -0.0143 -0.2803 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5469 0.2752 -0.4849 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3451 0.1685 0.3111 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3436 -0.3544 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1473 -0.0279 -1.5847 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9429 1.1296 2.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 0.7551 2.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4035 0.8591 1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2486 0.2660 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6101 1.0986 1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1302 -0.8485 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0375 1.9556 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8384 1.6454 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5614 -1.3161 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6476 -0.9349 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3876 -0.3978 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1219 -1.1086 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2132 -2.0019 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0494 -0.6309 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3852 1.9252 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9433 -1.0455 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3919 -1.4082 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9086 -0.2487 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5404 -0.7885 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7375 0.7378 3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7499 2.2080 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7136 1.4266 2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 -0.2643 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9498 1.8086 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9143 0.2558 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 2.1604 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1238 0.9646 2.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7289 -1.8212 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8141 -0.7093 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 2.7420 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6249 1.6402 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2550 2.4525 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8952 1.9223 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9734 -1.8021 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1181 -0.0418 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2229 0.5874 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2596 1.1433 -3.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8474 -0.3886 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2217 -1.6070 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6194 -1.8612 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7820 -3.7738 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 50 1 0 0 0 0
2 14 1 0 0 0 0
2 51 1 0 0 0 0
3 21 2 0 0 0 0
4 23 2 0 0 0 0
5 26 2 0 0 0 0
6 27 1 0 0 0 0
6 55 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
11 22 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 25 2 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
44263344
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
11 0.14
12 0.34
14 0.28
18 -0.28
19 0.14
2 -0.68
21 0.45
23 0.45
24 0.06
25 -0.14
26 0.49
27 0.34
3 -0.57
4 -0.57
44 0.06
5 -0.57
50 0.4
51 0.4
52 0.15
55 0.4
6 -0.68
8 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
5 7 8 12 15 17 rings
6 11 18 20 24 25 26 rings
6 7 8 9 10 13 14 rings
6 9 10 11 16 18 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
27
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7
> <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>
15
> <PUBCHEM_CONFORMER_ID>
02A367B000000001
> <PUBCHEM_MMFF94_ENERGY>
85.8114
> <PUBCHEM_FEATURE_SELFOVERLAP>
66.081
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13840275787743611642
11132069 177 15410896262701347905
11578080 2 18127949988942341920
11796584 16 18335974312268489883
12035758 1 13901630663542147612
12236239 1 18201166507011216688
12422481 6 16343714179548633211
12633257 1 17060341864030561879
12670546 177 14996292396160922966
12788726 201 16486987214415403475
12839892 36 16200426966604404095
12892183 10 17703780384841215034
13009979 54 18130236951821376064
13140716 1 16342843494745192199
13224815 77 16343699945815985041
13533116 47 18201718461785368547
13583140 156 17916283022473747853
13617811 41 13190610686084262391
13726171 33 16701201779390325320
14022347 108 16916521365939072860
14178342 30 16342597032362939267
14289901 80 18335134310632205749
14341114 176 17703792534897617139
14341114 328 16988564641051895055
15484559 13 12986902224789551339
15635459 17 17022902367343043296
15788980 27 18131347492887881063
15848702 151 18040997345378781021
1601671 61 13479129103357310575
16945 1 15357976694989498852
17349148 13 17632573846951888463
17980427 23 14476372951642716120
1813 80 18196106456174750246
19862831 5 14996279210895699769
200 152 17240475953615378241
20645477 70 17676204718662251565
20715895 44 11675138372817185051
21069387 34 18409737231048922899
21421861 104 17418380194147312034
21792934 111 16558202501934099427
23559900 14 18187078451586639605
239999 70 17313664966123742900
25222932 49 17343207838592932871
312423 11 18410302401838110885
3286 77 18131350799690984785
34797466 226 17604149332881052919
3680242 22 17418383493209833339
4340502 62 18340480192396335554
46194498 28 17822295724980639774
465052 167 17632864147896715395
484985 159 16970834685394948342
5104073 3 17132116818659835491
57527295 17 17313667019234031546
70251023 43 18186804660074481749
7064713 232 14333410081965051183
7097593 13 17274807031487406866
7970288 3 17983297028391311046
960060 61 15285355111220477075
9709674 26 15575284336454180305
> <PUBCHEM_SHAPE_MULTIPOLES>
520.43
10.32
2.22
2.02
6.42
0.01
-0.82
4.44
4.47
-0.94
0.93
-1.19
0.34
-1.16
> <PUBCHEM_SHAPE_SELFOVERLAP>
1128.005
> <PUBCHEM_SHAPE_VOLUME>
280.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$