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Showing structure for BMDB0012160 (4,4-Dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol)
25201302 -OEChem-03232317153D 84 87 0 1 0 0 0 0 0999 V2000 -0.2500 -2.5196 -0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5781 -0.1995 -1.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 1.1154 0.1776 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2420 -0.2669 0.5203 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3965 0.7346 0.1002 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4634 1.0289 0.2468 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2528 -0.0852 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9543 0.8111 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 -0.2692 0.8052 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1541 -0.7245 1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 1.6333 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 -0.2630 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 1.7235 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5503 -1.3664 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 -0.9721 1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 -0.8060 2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 1.8782 0.1445 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3520 -1.3495 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2488 1.5375 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 2.2003 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3015 -0.6973 -1.4599 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5193 0.4729 -2.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5657 2.1696 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 1.4145 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 -2.1554 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4892 -2.4167 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 2.5654 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3898 0.3268 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7662 -0.1839 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4309 -1.2308 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 -2.4693 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8209 -1.6369 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 0.1774 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 0.0660 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -1.8033 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 -0.2420 2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 0.9893 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 2.6277 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 0.1810 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 -1.1298 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 1.5417 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 2.7616 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -2.0260 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 -0.7791 2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8043 -1.7460 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 -0.1064 2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1276 2.6339 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 -1.5930 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 -1.0595 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 2.3898 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2164 1.9398 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 1.9838 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 2.3110 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 3.1871 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4929 -1.4378 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1038 0.9339 -2.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5827 0.1303 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6022 2.3143 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 3.1256 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 1.9716 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4924 2.2796 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 1.0729 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 -2.7755 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 -1.5117 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 -2.8462 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9621 -3.0491 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9120 -3.0850 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3261 -1.9410 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 1.8517 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 3.2285 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 3.2023 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -3.1916 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4895 0.7199 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 -0.5213 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0214 0.1583 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6757 -0.5964 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4419 0.6777 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5391 -0.8008 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2944 -2.8715 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0347 -3.2603 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5990 -2.2485 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7729 -2.0927 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2817 -2.3580 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4789 -0.7638 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 72 1 0 0 0 0 2 21 1 0 0 0 0 2 75 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 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 21 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 43 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 17 24 1 0 0 0 0 17 27 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 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 22 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 28 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 29 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 30 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25201302 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 36 41 25 34 19 5 37 10 28 40 30 18 15 13 26 45 46 39 29 14 38 4 27 16 33 20 6 11 47 24 31 17 12 21 35 9 8 44 23 7 42 43 2 3 32 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 13 0.14 15 0.14 18 0.28 2 -0.68 21 0.28 4 0.14 6 0.14 7 -0.28 72 0.4 75 0.4 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 3 14 25 26 hydrophobe 3 30 31 32 hydrophobe 5 17 24 28 29 30 hydrophobe 5 3 4 5 10 12 rings 6 3 4 7 8 11 13 rings 6 6 7 8 9 15 16 rings 6 6 9 14 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 1 > <PUBCHEM_CONFORMER_ID> 01808A9600000001 > <PUBCHEM_MMFF94_ENERGY> 123.0045 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.023 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18409730685592941337 12011746 2 18113611309327414369 12166972 35 18272654575870325032 13224815 77 18334291011553048801 13533116 47 17988925592101688328 13782708 43 18413672418167951914 14117953 113 18261664918495660821 15021287 119 18408610275181661228 15183329 4 18040715845144015170 15352257 5 18273496758943507902 15439362 3 17482560689885504673 17349148 13 17059784428197879192 18603816 31 16988551447033922543 18927931 339 17748832925202317625 19377110 9 14477245959643363284 19958102 18 18413387653104192894 2026 5 18131632253578910518 20567600 247 18060415794831568070 21033650 10 17240760628089822717 21267235 1 18114187462184214841 21279426 13 17894350003678601432 21682296 61 18341901758020743438 21709351 56 18040151837927376428 22393880 68 18187634838930369741 23559900 14 18113618984903548976 23569914 152 17615943544550975302 23569943 247 18195245504285050322 23576562 1 16444203078327921494 3004659 81 18334574647251626704 3383291 50 18413669119770979026 4015057 19 18339646745271217736 4058900 60 15864066525524518696 4340502 62 12463577279370368220 437815 12 18408606946851149148 5104073 3 13613946872769853362 59755656 215 17967529048200718722 6328613 192 11674870095953098606 > <PUBCHEM_SHAPE_MULTIPOLES> 646.81 17.67 2.69 1.63 29.88 0.13 -0.17 9.79 5.8 0.72 0.35 -1.54 -0.06 0.69 > <PUBCHEM_SHAPE_SELFOVERLAP> 1346.137 > <PUBCHEM_SHAPE_VOLUME> 366.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0012160 (4,4-Dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol)
