18665256
-OEChem-03232314353D
55 58 0 1 0 0 0 0 0999 V2000
5.5948 0.5629 -0.4270 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1493 0.4590 0.3365 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6910 0.4995 -1.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5745 1.2196 0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0607 -0.7883 -0.6773 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4778 1.5081 -1.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5864 -0.9913 0.2774 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2484 0.3625 -0.1388 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8591 -1.0052 -0.2308 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7035 0.1472 0.3468 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7585 0.4400 0.3033 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4917 -0.8015 -0.3022 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3914 1.5851 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0880 1.4708 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3815 -2.1870 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0634 -0.1944 -0.2919 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7234 -2.2389 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8549 -2.1279 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1643 -1.7265 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4333 1.7082 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8203 0.1526 1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8806 0.4932 1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9977 -0.8057 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9433 1.7701 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6204 0.4879 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5771 -1.0767 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2480 0.3795 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 -0.8854 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3804 -0.7385 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4487 1.7337 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7907 2.4971 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 1.5473 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6495 2.3232 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9542 -3.1245 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3030 -2.2203 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0485 0.0754 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4989 -3.0455 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5795 -2.6334 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3789 -2.9641 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9597 -2.2759 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7884 -2.0293 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6169 -2.1551 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2386 1.7416 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9931 2.6177 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2998 -0.7525 2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 1.0038 2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 0.2343 2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3708 -0.3393 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 1.4193 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9206 0.4633 2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2268 -0.9401 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4711 -1.6305 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3598 2.5966 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1870 1.9563 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5080 1.3616 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
2 16 1 0 0 0 0
3 25 2 0 0 0 0
4 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 26 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 22 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 18 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
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
18665256
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
2
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 1.67
16 0.28
2 -0.46
23 0.06
24 0.06
25 0.45
3 -0.57
4 -0.68
5 -0.65
55 0.5
6 -0.65
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
4 1 4 5 6 anion
5 9 10 16 17 19 rings
6 11 12 20 23 24 25 rings
6 7 8 11 12 15 18 rings
6 7 8 9 10 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <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>
3
> <PUBCHEM_CONFORMER_ID>
011CCF2800000001
> <PUBCHEM_MMFF94_ENERGY>
76.2631
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.822
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261108617167534976
10366900 7 17489586753564073499
10411042 1 17761775474369380283
10906281 52 18337408074892519747
11315181 36 17846501456191482352
12011746 2 18272650147299560839
12236239 1 17749106712061032530
12403259 415 18202273706925897513
12516196 113 18201999932313988168
12616971 3 11602831210876796171
12788726 201 17845937299505362041
12838862 33 18338496600410969829
13533116 47 17845931823633256871
13631057 29 18270679900163017703
14528608 73 18412265043036491996
14790565 3 18409172116690576900
15048467 5 18040997353794642654
15183329 4 18341336613312640654
15196674 1 18411418367432889327
15238133 3 14923946704512196127
15788980 27 18187088351697201378
1601671 61 18409728465416303788
18335252 98 18335144211476302675
18608769 82 18337676420951291955
18681886 176 18341606074638271961
200 152 17703784804768607723
20681677 155 18261109685960159971
21150785 3 14548734041265923816
21267235 1 18412268372063544003
221357 26 17418091009714770561
23402539 116 18260265270110325774
23559900 14 18201429341824711801
296302 2 18040435469246357051
300161 21 18335416867914132338
3004659 81 18337674118859221094
335352 9 18411136948058398548
34797466 226 16630248090958153448
34934 24 18408319977793485450
350125 39 18340773731946762379
3545911 37 18413388739625059643
3633792 109 18342453712963752325
4073 2 18041285452128434210
4325135 7 18260548922730537780
4340502 62 16298390140823529129
465052 167 9151177554426434752
474 4 17386015017570256532
484989 97 18196645419132059687
5104073 3 18336268942154814531
542803 24 17603866701962053573
59755656 215 18412261726989319694
59755656 520 16950563294118347066
6328613 192 18408606976040252996
> <PUBCHEM_SHAPE_MULTIPOLES>
488.99
14.2
2.12
1.09
6.62
0.65
-0.37
-4.73
3.76
-0.3
0.17
0.18
-0.25
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
1024.358
> <PUBCHEM_SHAPE_VOLUME>
279.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$