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Showing structure for FDB016981 (Vetiveryl acetate)
8347 -OEChem-09042108443D 45 46 0 1 0 0 0 0 0999 V2000 2.6114 -0.6614 0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0305 1.0796 0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 -0.7205 -0.3359 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6939 0.7228 -0.8593 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3191 -1.6545 -1.2444 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9406 -1.2380 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 1.2157 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7095 -0.0098 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 -1.0408 -1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 1.6534 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 -0.0985 -0.8491 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5894 -2.9949 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 1.2707 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9669 -0.0068 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 3.1334 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7463 -1.2756 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6865 1.2657 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 0.0338 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 -0.6741 2.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -0.6751 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 0.6881 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 -1.8943 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 -2.0009 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 -1.6558 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 2.0039 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 1.5953 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 -0.5035 -2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 -1.8569 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 0.0364 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1574 -3.6681 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -2.8595 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 -3.5060 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 2.0691 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 3.4505 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 3.3647 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 3.7465 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9716 -1.4148 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6950 -1.2168 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2351 -2.1753 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5190 1.4242 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0960 1.1972 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 2.1582 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0185 -1.6700 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 -0.7414 3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2734 -0.1085 3.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 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 21 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8347 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 107 168 108 132 158 70 169 62 47 144 153 93 20 114 164 170 136 165 166 43 139 34 79 145 14 161 160 61 100 72 25 135 98 15 91 155 26 88 73 96 120 65 80 30 121 163 105 38 19 74 29 36 83 112 4 82 118 106 59 50 39 111 35 46 3 58 44 24 123 7 67 69 126 57 103 5 89 42 129 122 53 68 113 127 11 90 130 51 167 154 149 95 116 37 102 147 63 31 157 60 104 151 99 56 21 85 8 138 22 143 76 115 10 55 71 48 17 27 9 18 77 133 162 41 148 66 64 141 117 33 49 119 6 137 131 75 152 12 159 146 86 2 101 142 124 40 87 23 16 32 156 134 110 52 94 54 125 13 92 109 128 78 150 97 84 140 81 45 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 10 -0.28 11 0.42 13 -0.29 14 -0.28 15 0.14 16 0.14 17 0.14 18 0.66 19 0.06 2 -0.57 33 0.15 4 0.14 6 0.14 7 0.14 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 3 14 16 17 hydrophobe 5 3 4 6 7 8 rings 7 3 4 5 9 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0000209B00000001 > <PUBCHEM_MMFF94_ENERGY> 44.0441 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.325 > <PUBCHEM_SHAPE_FINGERPRINT> 10610426 29 16443055089087393564 10863032 1 15410889691042546414 11086676 242 18259981587309681860 11132069 177 18342178869136549607 11680986 33 17904757778461504461 11796584 16 16298103190275368443 11961588 58 12390641166308003218 12251169 10 18336547217380544525 12553582 1 18262249854165026205 12633257 1 18113625586120278203 12644460 14 18041858327165765732 12824470 246 16009852949736466696 12839892 36 18341048618518156515 12892183 10 17822279176693369448 13140716 1 18267591397653691633 13583140 156 17531792658257560533 13675066 3 18060149725812428805 14022347 108 18043555861349103894 14178342 30 18339932498129981985 14251764 30 17753040606390697506 14787075 74 17417241177869114627 15295992 7 16414901063731040466 15375462 189 17967524714399362512 15475509 35 16878525539040495721 15536298 74 18059028189497491687 16945 1 18410581669222490567 17349148 13 18341042034469974263 19078846 21 18114190717764533477 19784866 170 18412267198725063061 20231682 184 14836405843492504720 20775530 9 15576661800721281258 21069387 34 15647059243954669011 21421861 104 17533512139972201153 21475661 188 16917054564712116521 21637258 2 15792000204002138624 22182313 1 18194121803005148837 22892500 29 16702025236247236868 231179 274 15554447405385524240 23184049 59 18411416236849386365 23382010 3 10663808711227662040 23419403 2 17556289562992795790 23559900 14 18267602212244615567 2748010 2 18050855420615121661 2838139 119 14620790518337899514 3286 77 17531246209963908091 394222 165 17679609957987959924 4072396 5 18335413535520430237 427121 178 17775006803722970618 4463277 69 15502369015429209394 465052 167 17968668219356124147 474 4 16415469497687409096 484985 159 15508525001087665018 495365 180 17487895606085995557 5104073 3 18128833966832360307 56616090 13 15553865789266981466 58807428 26 18341606014593418042 5939293 188 18338247049604592605 7097593 13 18114455781523409314 81228 2 17901120624267879293 90316 7 18187640267563654437 > <PUBCHEM_SHAPE_MULTIPOLES> 379.27 7.61 2.55 1.67 5.49 0.35 -0.72 -0.1 -5.59 -0.09 0.87 -1.84 -0.35 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 776.658 > <PUBCHEM_SHAPE_VOLUME> 219.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016981 (Vetiveryl acetate)
