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Showing structure for CDB006078 (Norphytene)
11023721 -OEChem-10031915493D 57 56 0 1 0 0 0 0 0999 V2000 1.4556 2.5588 -0.4419 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1548 2.5618 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 1.8209 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 1.3131 -0.0081 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2859 1.9557 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 1.1834 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3946 0.5004 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 -0.1882 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 -0.8690 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 3.1483 -1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 -1.0999 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7563 1.5737 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 -0.8724 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 -2.5739 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0206 -2.3064 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 0.0175 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 -2.8385 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -2.5224 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0145 -3.3627 -1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 3.2241 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 2.1775 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 3.6105 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 0.7681 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 2.2263 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 1.8254 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 1.5249 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 3.0225 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 0.5206 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 1.3243 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 0.3266 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 1.1582 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 -0.5205 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -0.3114 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1233 -1.3144 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 -1.5257 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 4.1125 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 3.3172 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 2.4797 -2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 -1.0369 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2852 -0.7625 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9430 2.6496 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 1.1804 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6566 1.1152 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4258 -0.5093 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9131 -2.9391 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 -3.1620 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1201 -2.7309 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0048 -2.3371 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 -2.9518 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5127 -0.2643 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1748 1.0711 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 -0.0651 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 -2.8176 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 -1.4514 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -3.0576 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 -3.6015 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 -3.5626 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11023721 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 65 60 42 95 34 99 137 97 2 13 71 129 16 77 117 114 128 55 62 108 29 8 15 91 93 105 78 76 58 101 136 127 94 63 84 68 96 4 50 109 7 88 118 131 38 17 45 122 70 130 72 87 52 123 44 49 18 11 79 5 57 6 139 113 39 110 25 47 138 37 120 74 83 124 75 20 126 116 107 61 104 64 36 119 81 133 67 26 121 59 92 46 12 106 3 89 21 53 32 134 14 22 90 27 111 10 31 98 54 51 115 23 102 69 19 85 30 40 48 28 24 132 82 103 80 135 73 9 66 56 100 86 43 35 112 125 41 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 14 0.14 17 -0.28 18 0.14 19 -0.3 56 0.15 57 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 10 hydrophobe 1 12 hydrophobe 3 13 15 16 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00A8356900000001 > <PUBCHEM_MMFF94_ENERGY> 17.7931 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18122353633801749901 10759866 29 17972893728093055165 11014199 57 17979632665278373366 11069576 57 17762885963510617758 12553582 1 18114733829063450816 12596602 18 13829261945930667958 13402501 40 18198626519013000326 14251757 5 18263382398608328638 15403338 16 17170385209643893795 16110190 28 18409453591767397424 17859628 97 18336267847428575507 20600515 1 18341057337006160748 20621476 51 18057036028809829679 21634736 98 18189620608417051680 22113638 7 18410009914380461781 235170 7 13551474718086575920 23728640 28 18343582958538997971 532947 4 17907579130321630789 57583515 115 18411420574877138107 6438754 60 17050468451498248183 9981440 41 11167938052327494756 > <PUBCHEM_SHAPE_MULTIPOLES> 391.01 9.98 4.64 1.2 8.49 1.19 0.43 3.17 -2.75 -1.85 1.73 -0.15 -0.13 -1.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 717.874 > <PUBCHEM_SHAPE_VOLUME> 249.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006078 (Norphytene)
