44263339
-OEChem-03232315043D
57 60 0 1 0 0 0 0 0999 V2000
0.0465 -1.6102 -1.9309 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1463 0.3937 -0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4242 -0.8219 2.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9730 -1.9902 0.5916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4191 1.1440 -0.4370 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0961 -0.2514 -0.2225 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9025 1.1669 0.3441 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9001 0.0817 -0.1088 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5208 -0.3248 -0.8996 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1307 -1.4371 -0.5326 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2509 -1.2910 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4064 0.8531 -0.3651 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0746 0.4161 0.8417 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3321 2.2936 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7452 2.4380 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7316 2.2165 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1165 1.9594 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 -1.6607 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3462 0.2192 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 -0.2200 -2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8148 0.6876 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6106 -1.8582 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3852 -0.1871 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4043 -0.6773 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7110 -1.5400 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2125 1.2943 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 -0.3249 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6405 0.9740 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5789 -2.3643 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1213 -1.4423 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9142 -2.0871 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3430 0.8598 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8479 0.0788 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 3.2544 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 2.3031 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 3.2084 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 2.8678 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3524 3.0128 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 2.4315 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9142 2.3973 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2792 2.3066 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6736 -2.5187 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1940 -1.6855 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9403 1.1218 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5075 0.2699 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9615 -0.6366 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 0.5997 -2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4467 -0.0534 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0792 -1.1433 -2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5670 1.4425 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9744 0.8168 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7201 -1.9732 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 -2.7636 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 -2.3917 -2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9571 -2.2686 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7354 -1.4511 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1410 -2.8465 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 54 1 0 0 0 0
2 23 2 0 0 0 0
3 24 2 0 0 0 0
4 25 1 0 0 0 0
4 57 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
44263339
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
6
5
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.28
13 0.06
2 -0.57
21 0.06
22 0.06
23 0.45
24 0.45
25 0.34
3 -0.57
4 -0.68
54 0.4
57 0.4
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
5 7 8 13 15 17 rings
6 5 6 7 8 10 11 rings
6 5 6 9 12 14 16 rings
6 9 12 18 21 22 24 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
12
> <PUBCHEM_CONFORMER_ID>
02A367AB00000001
> <PUBCHEM_MMFF94_ENERGY>
86.0576
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.886
> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 11600002158815735803
11552529 35 17983577699802565747
11578080 2 16663163985416426039
12236239 1 17894916196632849316
12403259 226 18339631338943990504
12403814 3 18273213123450073233
12422481 6 18130514032703482706
12633257 1 17561084738864201785
12788726 201 17775015557288606104
13009979 54 18041288673121641740
13140716 1 18343299279801381689
13224815 77 18271804665786556917
13583140 156 18115290259113812509
13675066 3 18341322345272949872
14223421 5 18410860923806714221
14341114 176 18260552229290807762
14955137 171 18130238098593312464
15196674 1 18412535522965632888
15209289 33 18260266356283585786
15463212 79 12463562963590366597
15788980 27 18409442566517640278
16945 1 18411132541648877477
17349148 13 17561079237427547558
17980427 23 16558738053600147120
1813 80 17749120997116861399
18927931 339 18410573950918625494
19591789 44 18411694400823082058
20261772 1 18272090530103650201
20739085 24 18340217400047950816
20775530 9 15215010702881128729
221490 88 18408599280002060632
22182313 1 17915748569865310244
23402539 116 17916567775058885052
23503953 91 17060341850533593833
23557571 272 17313094233953215349
23559900 14 17676483977451745972
296302 2 11600007656352742984
335352 9 18341040814024250044
465052 167 18335995245379551259
5104073 3 17916861438846924458
633830 44 14836115581429392408
> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
10.36
2.37
1.59
5.98
0.62
-0.44
-4.08
4.58
0.3
0.23
-1.44
-0.42
0.29
> <PUBCHEM_SHAPE_SELFOVERLAP>
1044.356
> <PUBCHEM_SHAPE_VOLUME>
269.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$