53481498
-OEChem-03252319223D
54 57 0 1 0 0 0 0 0999 V2000
-3.1637 2.5032 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 -0.8679 1.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8653 1.5050 2.0873 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9554 0.2442 0.6044 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9941 -1.2821 -0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2533 0.5520 -0.3318 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5727 -0.6913 0.2798 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1005 -0.4622 0.6832 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7550 0.1671 -0.4471 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5304 -0.0498 -0.9701 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3654 1.1769 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2552 0.3915 -0.0375 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8130 -1.7971 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0747 1.4386 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1129 -1.4332 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5504 -1.7564 1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5668 1.6183 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 -0.8469 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9632 -1.4971 1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0756 0.7823 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6708 -0.2096 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3852 1.5027 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5816 0.6399 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0245 -1.3785 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9393 -0.7311 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9656 0.4817 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1046 -0.9855 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1299 0.2407 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 -0.5582 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 0.5697 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3321 0.5249 -2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8110 2.1186 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 -2.7775 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 -1.8678 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6238 1.8204 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0912 2.2363 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 -1.3969 -2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8796 -2.1988 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5859 -2.5087 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0502 -2.1822 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1756 2.4240 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6577 2.0728 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1080 1.2058 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9306 -0.8749 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3926 -2.4553 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7873 0.1064 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8447 1.7881 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0599 0.7757 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0154 1.3767 -0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3874 -2.2768 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3162 0.0906 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7874 1.5584 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 3.2337 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7599 0.7093 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 53 1 0 0 0 0
2 21 2 0 0 0 0
3 22 2 0 0 0 0
4 26 1 0 0 0 0
4 54 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53481498
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
27
26
22
24
11
21
17
28
14
5
16
12
9
6
23
10
4
18
7
3
25
20
2
19
13
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 0.06
12 0.2
18 -0.28
19 0.14
2 -0.57
21 0.45
22 0.66
23 0.06
24 -0.14
25 0.49
26 0.34
3 -0.57
4 -0.68
5 -0.57
50 0.15
53 0.5
54 0.4
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
3 1 3 22 anion
5 6 7 10 13 15 rings
6 12 18 20 23 24 25 rings
6 6 7 8 9 11 14 rings
6 8 9 12 16 18 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
26
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <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>
20
> <PUBCHEM_CONFORMER_ID>
0330101A00000001
> <PUBCHEM_MMFF94_ENERGY>
73.1846
> <PUBCHEM_FEATURE_SELFOVERLAP>
56.088
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18272094924023908288
10906281 52 18115606888761915900
11089746 13 14056999442431436990
11315181 36 18335424586429344680
12011746 2 18040994059581249550
121448 382 17821734935654653323
12166972 35 18260546770414306997
12236239 1 18410289190180903583
12403260 363 18409729577549134792
12403814 3 16487256573695689401
12507557 5 18259706713555280308
12553582 1 17823723909128545508
128620 24 17132116835760270646
13140716 1 17968677006637801736
13224815 77 18410300206761422686
13583140 156 15647347358835053932
13782708 43 18130236939511773686
14289901 80 17632580418367895570
15238133 3 12179840563500855231
15788980 27 16370731426505502636
17349148 13 18335138699988211181
17980427 23 18341062864412929124
192875 21 18334298707823369365
19489759 90 18407759231332041962
19862831 5 18186805777214248279
200 152 18272931635388052767
20511986 3 17895739755994821658
20775438 99 16826972969320394087
21033648 29 16558739071517556234
21267235 1 17894916265257490731
23402539 116 18040430005984770158
23557571 272 17060345106266477849
23559900 14 18336261365790403121
2838139 119 16081360857049268335
3004659 81 17095237004700583490
3009799 131 18260259768151783327
335352 9 17749105621471831047
34797466 226 17060061488707923284
4325135 7 15841553002384820250
463206 1 18127125501809339807
484989 97 17751644493043048251
5104073 3 17987241040902483058
59755656 520 12973881537995531081
9709674 26 18340498793483326663
> <PUBCHEM_SHAPE_MULTIPOLES>
505.72
11.92
1.92
1.5
7.9
0.11
0.19
-0.87
-1.56
-1.06
0.31
-0.47
0.08
0.11
> <PUBCHEM_SHAPE_SELFOVERLAP>
1093.911
> <PUBCHEM_SHAPE_VOLUME>
272.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$