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Showing structure for CDB000041 (Delta1(2)-Tetrahydrocannabinol methylether)
3082445 -OEChem-12282222283D 56 58 0 1 0 0 0 0 0999 V2000 -0.5651 -2.1625 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 2.6549 -0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 -1.0677 0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1096 0.2498 -0.3821 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8762 -2.2813 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 -1.1194 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 0.2754 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0124 0.0303 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 1.4321 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 1.3371 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 -0.9215 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 -3.5809 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7101 -2.4834 -1.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 1.4638 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 -0.9137 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 2.5303 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 0.2801 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 1.4679 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 0.2811 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 0.0775 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 0.0187 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1862 2.9489 -1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 -0.2098 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3433 -0.3078 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 -1.0371 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 0.2630 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 -2.0624 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -1.0466 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2987 -0.2507 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 0.1592 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5305 2.4255 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6022 -3.4809 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 -3.8691 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7445 -4.4114 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6727 -2.6286 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 -1.6427 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 -3.3622 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 -1.8504 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4925 2.3670 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8922 2.7012 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 3.4453 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 2.3996 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 1.2236 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -0.5012 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3664 0.8911 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 -0.8519 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2214 0.9541 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 -0.7915 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 2.1543 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 3.0860 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 3.8808 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 0.6118 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6163 -1.1334 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4847 -1.1426 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9958 -0.4696 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6626 0.6124 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 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 25 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3082445 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 7 8 5 4 3 2 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.36 10 -0.28 11 0.08 14 0.08 15 -0.15 16 0.14 17 -0.14 18 -0.15 19 0.14 2 -0.36 22 0.28 31 0.15 38 0.15 4 0.28 42 0.15 5 0.28 7 -0.14 8 0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 3 5 12 13 hydrophobe 4 19 20 21 23 hydrophobe 6 1 3 4 5 7 11 rings 6 3 4 6 8 9 10 rings 6 7 11 14 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 002F08CD00000001 > <PUBCHEM_MMFF94_ENERGY> 71.6314 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.644 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18270120111289592001 10382601 240 18048886195674760257 10411042 1 18051130599550545323 10493431 412 18340206293932085817 1100329 8 18410012173665641561 11524674 6 17132110239260463886 11578080 2 12821922347587695153 12011746 2 18409719673776277253 12236239 1 17676487233712053272 12390115 104 18200881677944545185 12553582 1 18188188988416498634 12643181 29 18343581825016064222 12788726 201 18041269977266197800 13009979 54 18265618865214349353 13140716 1 18265602350680020200 13402501 40 18131073706298685350 13914758 101 14189304716221062202 14790565 3 18338239241195948633 14856354 85 17530974604310860803 14910302 57 18269001899758863774 14955137 171 18187938325430122593 15042514 8 18196089070279549979 15183329 4 18408599254469607546 15420108 30 18199176288492024599 15685185 35 16590302898562909380 15849732 13 18333733515944440397 1601671 61 18409449141996909281 16945 1 18336834199254674707 17093844 174 18131066056956435570 17492 89 17978508968214681635 17804303 29 18341890844028894017 19141452 34 18201998871636232294 19591789 44 18122622743340898531 20681677 155 18411979157096635650 21033648 29 17917417736117375233 21267235 1 18337392742297311451 21781055 127 17702131147570343433 23402539 116 18334856143481673270 23557571 272 18343305873002909710 23559900 14 18202274845308573888 2748010 2 18265610979881019847 3004659 81 18409167723851357304 335352 9 18409726283820707623 350125 39 17977101262887145962 4073 2 18336265756354625922 484989 97 18191857041750790951 5104073 3 18339348782247023296 5265222 85 18200316653811992070 559249 180 18342175561959100990 59755656 215 18272655606862695510 6328613 192 18411140264164164512 7226269 152 17917433094451336337 > <PUBCHEM_SHAPE_MULTIPOLES> 482.17 14.02 3.18 1.1 32.71 0.74 0.39 -0.77 0.04 -4.56 0.75 0.07 -0.13 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1006.59 > <PUBCHEM_SHAPE_VOLUME> 274.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000041 (Delta1(2)-Tetrahydrocannabinol methylether)
