6453659
-OEChem-03272311193D
80 83 0 1 0 0 0 0 0999 V2000
0.0931 0.5320 1.7065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2940 1.0276 -2.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2234 3.7107 0.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7457 -0.4685 0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5999 1.9323 -0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1619 -1.4431 0.2350 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5437 -0.7492 -0.9537 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0701 -0.9265 -0.9361 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6353 -0.3265 0.3953 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2038 -0.4761 0.4824 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6336 -1.1333 -0.1458 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3442 -0.8176 1.5506 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8838 -0.8690 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8574 0.1907 -0.7738 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2325 -1.2441 -2.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7433 -0.3100 -2.1778 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6803 -1.3844 -1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2718 -0.3469 -2.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7990 0.1822 1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0817 -2.9764 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7058 -1.9007 0.6144 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8086 1.7328 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6234 -1.9696 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7071 1.7019 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3960 2.2978 0.5602 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1063 -1.5150 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 -1.6502 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4032 -0.0095 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8234 0.3240 -0.3081 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2154 1.8182 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0993 2.3583 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4227 2.7082 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3382 0.3302 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2928 -1.9976 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4098 0.7471 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 -0.0571 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 -1.3611 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1851 -0.2840 2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1856 -1.9030 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9253 -0.0740 -0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1703 -0.5401 -3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1454 -2.2102 -2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4389 -0.8658 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0555 -2.3844 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 -0.6572 -2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6025 -1.3838 -2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6956 0.2229 -2.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3356 -0.2230 2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8625 -0.0859 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 -3.4276 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1422 -3.2320 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3070 -3.4948 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 -2.9795 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7944 2.1227 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3607 2.1474 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7156 -2.0669 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2384 -2.5590 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2842 -2.4464 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1779 2.0889 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6624 2.0311 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4725 2.0922 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2360 0.8530 2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8504 -2.0743 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 -1.8493 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 1.4226 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8029 -2.2921 2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 -0.6025 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4957 -1.9198 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6981 0.5641 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2890 0.3025 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6225 4.0402 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9333 0.0023 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6398 -0.2557 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 2.4071 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6704 1.7427 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5228 3.3677 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8163 3.7313 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5134 2.3462 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3606 2.7497 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6957 1.6138 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 62 1 0 0 0 0
2 16 1 0 0 0 0
2 65 1 0 0 0 0
3 25 1 0 0 0 0
3 71 1 0 0 0 0
4 29 1 0 0 0 0
4 73 1 0 0 0 0
5 30 1 0 0 0 0
5 80 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 24 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6453659
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
8
7
4
5
1
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
12 0.28
16 0.28
2 -0.68
25 0.28
29 0.28
3 -0.68
30 0.28
4 -0.68
5 -0.68
62 0.4
65 0.4
71 0.4
73 0.4
80 0.4
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
3 30 31 32 hydrophobe
5 6 7 11 15 17 rings
6 10 14 19 22 24 25 rings
6 6 7 8 9 12 13 rings
6 8 9 10 14 16 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
32
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0062799B00000002
> <PUBCHEM_MMFF94_ENERGY>
121.3264
> <PUBCHEM_FEATURE_SELFOVERLAP>
81.331
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16588303925818815636
10319926 262 15140949609589270314
10369192 42 18272660081337539655
10554248 39 17416682440893508942
11135609 201 18412267246428418657
12422481 6 16153422853133365726
13383661 66 11813882493989393085
13690498 29 16414338156310327527
13782708 43 10303812068970422888
14211702 104 11169916061140601352
14251751 18 8574706901490203672
14790565 3 18413389830372874520
14840074 17 18272372001128635780
14856354 85 17631450227915910399
15183329 4 16845576443799202780
15475509 35 11314608535807395364
15575132 122 17989490723023029840
15840311 113 18264213517507978205
17349148 13 11891632169407988691
17913733 40 17676483926276350178
18393751 57 17967821569590910307
19958102 18 14620803682571144236
21033648 29 16877938292087522573
21298829 104 18340768234853581048
21756936 100 18343018938817102942
22122407 14 18409456911956848920
22393880 68 15625926647559344095
23559900 14 17915468194184923438
23569914 152 12172560572533054433
23569914 2 17831815236631169452
2748736 6 18409442627032733280
2838139 119 18272086123973795096
392239 28 17313103063920925924
4058900 60 18060144197704904590
4173938 77 18126851714671419928
4258327 124 18131066005675641445
437815 12 11959733772265006346
439807 62 8718531819124431353
474113 269 12973888156603658993
5104073 3 16154261689909820464
56638632 10 18187927356242092940
57724786 102 18337107861369401794
6608658 132 17346328059208179064
> <PUBCHEM_SHAPE_MULTIPOLES>
629.2
16.72
2.98
2.13
21.12
1.8
-0.43
14.5
1.13
0.4
0.45
-1.59
-0.13
-1.13
> <PUBCHEM_SHAPE_SELFOVERLAP>
1307.802
> <PUBCHEM_SHAPE_VOLUME>
356
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$