440985
-OEChem-03232314213D
76 79 0 1 0 0 0 0 0999 V2000
-1.5656 2.4884 -0.9476 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7204 1.1168 1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1806 2.9340 0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 -1.2219 -0.4148 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0658 0.0843 -0.9446 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5984 0.0437 -1.0160 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1751 -0.2652 0.3998 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0568 -0.8541 -0.5477 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0706 -1.4080 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7531 -0.3958 0.3635 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7159 0.3658 -2.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 -1.4587 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1379 -0.1374 -1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1914 1.3609 -1.5590 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0527 -1.9976 -0.4184 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2142 -2.4748 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3808 0.7084 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2859 -0.2664 1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6661 1.4814 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1919 -1.7606 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8717 0.9212 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8028 -0.1129 1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4901 -1.4741 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2984 1.0622 1.0901 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8759 -2.6961 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9306 -0.4533 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3887 -0.0310 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9116 0.9384 1.2999 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0593 2.2162 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3884 1.2861 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2019 0.8874 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9050 -0.7529 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9390 0.6146 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 -0.1043 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 -0.5843 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4303 -2.3305 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2960 -0.1803 -3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7239 1.4277 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7541 -1.4900 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7914 -2.4081 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8428 0.7004 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 -0.8067 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0038 1.4221 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8855 -2.7422 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8633 -2.6289 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6111 -3.3874 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6184 -2.4174 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8258 0.6069 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9885 -1.1388 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1686 2.2619 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7378 -1.9478 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9222 -2.5905 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2762 -1.8271 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2035 1.8107 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4070 0.0858 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0869 0.0372 2.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3080 -1.0367 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 -1.0450 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1740 -2.3326 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9125 2.0039 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7711 -3.2837 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 -1.9913 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0588 -3.4199 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7335 2.6617 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8235 -0.8683 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2906 0.4280 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9756 1.2106 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0221 -0.9275 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4955 0.4210 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8183 0.4483 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4156 2.8709 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0034 2.0176 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7413 1.9771 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5586 1.7495 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0046 0.3824 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6391 3.7370 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 64 1 0 0 0 0
2 24 1 0 0 0 0
2 67 1 0 0 0 0
3 29 1 0 0 0 0
3 76 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 1 0 0 0 0
14 43 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 22 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
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 26 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
440985
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
2
7
4
6
1
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
14 0.42
17 -0.28
19 -0.29
2 -0.68
21 0.14
24 0.28
29 0.28
3 -0.68
50 0.15
64 0.4
67 0.4
76 0.4
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 30 hydrophobe
5 15 23 26 27 28 hydrophobe
5 4 5 8 11 13 rings
6 10 17 18 21 22 24 rings
6 4 5 6 7 9 12 rings
6 6 7 10 14 17 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
30
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0006BA9900000003
> <PUBCHEM_MMFF94_ENERGY>
91.2315
> <PUBCHEM_FEATURE_SELFOVERLAP>
66.066
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040154028930097504
10554248 39 15840425861148397429
10693767 8 9223237317233501892
11578080 2 18271246126632894626
12035758 1 18040439888350908185
12166972 35 14707509000542353439
12236239 1 16415194529797414487
12838862 33 17603862279264057709
13140716 1 17532674505417454235
13383668 362 17898021359066628561
13540713 4 17388242447877109254
13782708 43 11314314953017066832
14347332 77 10665212762191845030
14840074 17 17203605982345031208
14856354 85 15984813878779606061
15052358 14 11743839166460712974
15131766 46 17632283619069712232
15183329 4 11743845763810035206
15475509 35 14056715777733736924
15510800 12 11747215698341150976
15575132 122 16558753377726909320
15840311 113 18343589507699395366
16994733 274 17346598547494587209
17980427 23 18336263547654700766
1813 80 14273746096970293302
18393751 57 18410856568277697139
2026 5 11170181052291663344
20771845 171 16271935856826172390
21033648 29 18187927244234734907
21130935 74 18262806147199363515
21267235 1 17459489766332912511
21307412 95 10231754530820304492
21637258 2 12829206680936301566
21792934 111 17967818219938548965
22122407 14 17918000516056270920
22224240 67 18410856547230148055
23559900 14 17749122075085262839
23576562 1 14691987220240603521
24771293 8 18261955249705342076
25269216 80 14763768862941252996
2838139 119 17489584585075165536
3004659 81 16226347935891384182
3383291 50 16370731438942110235
3418910 222 16917077668274937009
34797466 226 18131352964565836494
350125 39 17458924655794319703
3882209 13 17322115975504225147
392239 28 18408882953891159336
397830 11 18339087085093998338
4058900 60 15769785632093059295
4093350 32 17561370552316947036
4340502 62 18186520986633886234
474113 269 14923934665850662723
5104073 3 17823694162169131786
5364581 5 18187929555001610372
59682541 35 18187369843616502323
6608658 132 15482684454609868722
> <PUBCHEM_SHAPE_MULTIPOLES>
599.78
19.26
2.49
1.84
15.77
0.06
-0.15
12.53
11.25
2.74
0.03
-0.8
0.25
1.61
> <PUBCHEM_SHAPE_SELFOVERLAP>
1244.839
> <PUBCHEM_SHAPE_VOLUME>
340.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$