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Showing structure for CHEM020505: 1,1-Bis(3-cyclohexyl-4-hydroxyphenyl)cyclohexane
21943953 -OEChem-10091914543D 72 76 0 0 0 0 0 0 0999 V2000 -3.7542 0.3655 2.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 -0.5178 1.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -2.3282 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 -2.0688 -1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 -3.8820 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 -2.6633 -2.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 -4.4405 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 -1.5913 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 -1.8295 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -4.1504 -2.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0661 1.6095 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3445 1.4443 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4828 0.2867 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 -0.0313 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 -0.3754 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -0.4779 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 1.4536 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 2.6902 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4648 2.3102 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2587 1.9266 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 -2.1476 1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -2.7368 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 2.7881 -1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5811 4.0196 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8126 3.7923 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 3.4104 -1.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3956 3.8600 -1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 4.2651 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.2683 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 -0.9373 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 -1.4855 2.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -2.2902 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 -1.0053 -2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 -2.5198 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 -4.3827 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 -4.2265 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 -2.4988 -3.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 -2.1349 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 -4.0280 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 -5.5254 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -4.7006 -2.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -4.5105 -2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7642 1.9791 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3809 1.6282 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 0.0742 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 0.2339 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 0.7308 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 1.0559 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 2.8375 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 2.3805 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 1.9982 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4018 2.1781 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 1.7684 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 1.3447 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2219 3.1204 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 2.6555 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 4.7479 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 4.4228 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 3.9653 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 4.3853 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 3.7363 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 3.5615 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 -3.0701 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 -3.7963 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 3.5935 -2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 4.8166 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 4.2246 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 5.3124 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 -1.9249 3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3821 -3.0002 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8911 -0.1670 3.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1356 0.2994 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 71 1 0 0 0 0 2 30 1 0 0 0 0 2 72 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 7 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 10 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 10 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 15 2 0 0 0 0 8 21 1 0 0 0 0 9 16 2 0 0 0 0 9 22 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 29 2 0 0 0 0 14 16 1 0 0 0 0 14 30 2 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 24 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 25 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 26 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 31 2 0 0 0 0 21 63 1 0 0 0 0 22 32 2 0 0 0 0 22 64 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21943953 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 76 75 24 33 43 42 14 32 56 70 78 35 46 38 71 65 68 13 10 55 83 7 66 53 49 79 8 18 15 69 62 74 31 60 54 72 37 5 25 2 26 59 27 52 44 3 30 81 51 16 48 34 64 41 40 29 45 50 28 80 9 19 82 17 11 6 20 39 67 4 21 73 47 22 61 57 36 63 12 23 77 58 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.53 11 0.14 12 0.14 13 -0.14 14 -0.14 15 -0.15 16 -0.15 2 -0.53 21 -0.15 22 -0.15 29 0.08 3 0.29 30 0.08 31 -0.15 32 -0.15 45 0.15 46 0.15 63 0.15 64 0.15 69 0.15 70 0.15 71 0.45 72 0.45 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 donor 1 2 donor 6 11 17 18 23 24 27 rings 6 12 19 20 25 26 28 rings 6 3 4 5 6 7 10 rings 6 8 13 15 21 29 31 rings 6 9 14 16 22 30 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 5 > <PUBCHEM_CONFORMER_ID> 014ED69100000001 > <PUBCHEM_MMFF94_ENERGY> 83.4935 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.525 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18195543699089227531 10670039 82 17618230945987256612 10871710 139 17762910156950320167 11582403 64 17898836964787530399 12107698 1 18041000652229462008 12160290 23 17916866962006503343 13402501 40 17972876960409070221 13583140 156 18187089433586427003 1361 2 18125422134616197781 13761468 95 17980801338780283060 140371 6 17616828630179032212 14251764 38 18260831445421169373 14466204 15 18046052766688941648 14840074 17 17839204131274277803 14932702 115 17772729788641197773 15420108 30 17911273751309746835 15815584 197 17836937693700532983 161222 619 18193302727230882857 17921350 177 18341065051094049932 17974551 9 17386018212746155474 20567600 299 17981875346390984656 20600515 1 17175205399314744830 20642791 239 17185300483816373543 20764821 26 17976814616596400116 21033648 29 15866607376721360525 21860390 5 17833830473860809935 22113638 7 18267852909533019060 22907989 373 17701543045956016799 23419403 2 15732058441912966459 238 59 18270674264875424233 3388396 114 17690550210749035516 3493558 16 17459187563923010551 376196 1 18047742703117805225 437795 70 15390350388845016101 469060 322 17472700702781478786 46939830 39 17026585572999391428 5081480 168 17268097656356589982 5252454 2 18126021578738226992 57527573 199 17541950784425491250 > <PUBCHEM_SHAPE_MULTIPOLES> 646.81 8.03 7.04 2.22 3.93 1.72 0.17 6.71 0.77 -1.39 -3.5 -2.16 -1.06 -0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 1385.604 > <PUBCHEM_SHAPE_VOLUME> 352.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020505: 1,1-Bis(3-cyclohexyl-4-hydroxyphenyl)cyclohexane
