122724
-OEChem-09032120283D
71 75 0 1 0 0 0 0 0999 V2000
3.2840 -3.2831 0.2032 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7239 -2.2220 2.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9887 -1.1361 0.8268 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4324 -2.8217 -0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3632 0.1935 -0.5016 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9052 0.4578 -0.8049 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5909 1.5676 -0.3364 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6402 1.5057 0.1096 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2638 2.3260 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7358 2.6583 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 -0.5763 -1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7868 -0.8095 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9338 1.2951 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3166 0.8422 1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 0.3366 -1.0897 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6501 -1.3673 0.1018 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7849 -0.8742 -1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1853 -0.6943 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2812 -0.2818 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7077 2.5066 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7622 2.1878 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0321 -0.1831 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 1.8479 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0996 1.0914 -2.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7728 -2.2456 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8497 -2.3111 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7042 0.6113 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0068 1.5921 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6334 -1.3108 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1060 0.3294 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 -1.7396 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6946 -0.7992 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8502 1.3066 1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8708 0.9248 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1656 1.7621 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7551 3.2839 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7829 3.5080 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1412 3.0693 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 -1.5448 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8378 -0.0375 -2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 -1.6037 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4887 -0.5174 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5713 0.4792 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8875 1.5982 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1574 -1.3469 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 -1.6485 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 -1.7422 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8135 -0.3861 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1616 -0.6761 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1504 0.1489 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6880 -0.7065 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7264 2.8517 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4022 2.0392 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 3.4035 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4683 1.4709 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3367 2.7487 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3360 2.8957 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1532 2.5214 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4500 2.1072 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2877 1.1594 -3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9120 0.5785 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3838 -3.0187 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4809 -1.6418 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3401 -2.7535 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4339 2.2109 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2058 -1.9451 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7590 -3.9101 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9377 1.2018 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6663 2.3367 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5284 1.2081 2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2648 -0.6533 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 67 1 0 0 0 0
2 26 2 0 0 0 0
3 32 1 0 0 0 0
3 71 1 0 0 0 0
4 31 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 23 2 0 0 0 0
14 19 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 24 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 27 1 0 0 0 0
22 29 2 0 0 0 0
23 28 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
28 65 1 0 0 0 0
29 31 1 0 0 0 0
29 66 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
122724
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
13 -0.28
15 0.28
16 0.06
2 -0.57
22 -0.14
23 -0.15
26 0.66
28 -0.15
29 -0.14
3 -0.53
30 -0.14
31 0.54
32 0.09
33 0.14
4 -0.57
58 0.15
65 0.15
66 0.15
67 0.5
7 0.14
71 0.45
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
3 1 2 26 anion
6 13 15 22 23 27 28 rings
6 22 27 29 30 31 32 rings
6 5 6 7 8 9 10 rings
6 5 7 11 13 15 17 rings
6 6 8 12 14 16 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
33
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6
> <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>
8
> <PUBCHEM_CONFORMER_ID>
0001DF6400000001
> <PUBCHEM_MMFF94_ENERGY>
148.0945
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.878
> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17703799067616584525
10928967 22 18187359874839860714
117089 54 17980486659549057142
11763715 3 17896334540335791940
12107183 9 18198915703951762993
12236239 1 18413113865913141985
12422481 6 17632579310076449069
12553582 1 18268419136926158982
12596602 18 18060137652179565858
12633257 1 18272377438715026753
12788726 201 17632029592833273785
13103583 49 18271250426200761921
131258 38 18199739409474219014
13140716 1 17552902332771726632
13224815 77 18335976485468778268
13533116 47 18410857697832574993
13583140 156 18263626412373316500
13782708 43 17676764297114110722
14341114 176 18343303669199370641
14341114 328 18272377494417823721
14849402 71 18269831081840168600
14955137 171 17774726364038820760
15001296 14 18334572490260796283
15064986 96 16628842760431795126
15250474 111 18270675484672705215
15799311 1 18263095425424229555
16992610 120 18052258690708815400
17349148 13 17458068157331394313
17492 89 18265892450431284018
17857418 61 18409164411614160907
1813 80 17967817149684609900
19315092 285 17677875873980008296
19377110 9 18341609343298047968
1979834 28 16988852661252563476
19841028 212 18335694001428798763
20028762 73 18344145894985882967
21267235 1 18343025467742100686
21421861 104 18411978049306283288
21792934 111 18059867147688539201
21859007 373 18119533125106745389
23522609 53 18122377706904429925
23559900 14 17168440349419856220
25269216 80 15936419909818082967
2838139 119 10087657987233981583
3117164 225 18272090440226082145
345986 75 18268983194669881072
34797466 226 15285648723848255855
3633792 109 18336532864734166783
3680242 22 18201167576431407697
3737641 26 18119246164807821250
3886686 26 17480875125205093723
392239 28 18130797788972647787
4073 2 18191874633108010849
460360 51 18338226055862400796
463206 1 18114184171991944043
474113 269 18060126657986616871
5104073 3 17988927777427613521
513202 73 17968096366120283165
6086070 43 17988626511774969445
6669772 16 12975327438256142982
7970288 3 18122906435038380494
86090 222 17530688718508122547
> <PUBCHEM_SHAPE_MULTIPOLES>
655.65
14.29
3.05
1.7
10.37
0.63
-0.21
7.03
4.8
-2.12
0.27
0.26
-0.17
-1.46
> <PUBCHEM_SHAPE_SELFOVERLAP>
1426.815
> <PUBCHEM_SHAPE_VOLUME>
353.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$