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Showing structure for CHEM004724: AMYL DECANOATE
550768 -OEChem-09042108203D 47 46 0 0 0 0 0 0 0999 V2000 -2.9721 -0.2893 0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 1.6973 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1753 0.3812 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 -0.5039 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 -0.4593 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7004 0.3389 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.4237 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9825 -0.4983 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 -0.4119 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2575 0.3431 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3596 -0.5562 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7122 0.1524 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 0.4740 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 0.4361 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5015 -0.5302 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8655 -0.8500 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2139 -0.1476 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 1.0162 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 1.0481 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 -1.1264 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -1.1823 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 -1.1413 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 -1.0787 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7214 1.0091 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 0.9773 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 1.1232 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 1.0320 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9550 -1.1814 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0088 -1.1240 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -1.0727 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 -1.0172 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2783 1.0539 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2661 0.9286 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 -1.2091 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2640 -1.2151 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7867 0.8212 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7895 0.7774 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2353 1.0607 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 1.0771 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5369 -1.1016 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4020 0.0896 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5248 -1.2357 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7829 -1.4874 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8111 -1.5059 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3130 0.4906 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3424 0.4758 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0242 -0.8831 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 550768 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 29 39 76 108 19 59 58 100 52 60 49 68 31 102 120 104 7 4 101 117 56 28 64 103 17 86 53 114 26 15 44 70 2 47 91 3 119 85 97 36 57 110 11 22 115 99 45 67 79 41 35 113 65 54 21 90 8 80 46 111 73 25 40 42 107 9 92 55 89 5 112 24 82 50 23 18 96 20 74 12 16 118 105 69 6 72 32 61 43 98 62 83 116 94 51 88 34 27 30 48 95 77 106 10 75 78 13 38 81 84 37 63 93 33 109 14 71 66 87 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 13 0.66 14 0.28 2 -0.57 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 15 hydrophobe 1 17 hydrophobe 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0008677000000001 > <PUBCHEM_MMFF94_ENERGY> -0.8218 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 17095249124539286049 12091667 2 17458063759601368301 13533116 47 17313090922243247578 14123256 10 18409448085250013198 14251764 18 18409168792881424256 14251764 46 16877662366150581307 18006028 8 18273495680827426201 18335252 98 18272654528161155502 21095086 128 18202565064690888718 21150785 3 16660644059373478631 21267235 1 18412826888777415536 22224240 67 16558746823817643143 232437 2 18409730660208051410 23521765 1 18341895194640665634 23581129 1 18409448089539595302 246663 6 18060421321763023950 33684 2 18410573985151464130 4325135 7 18409449189088250534 59682541 35 18343864445836231770 67123 10 18410575097553255566 8209 1 18410573989446424935 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 32.49 0.93 0.61 6.95 0.15 0 -5.83 -0.64 -0.27 0 0.03 -0.01 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 614.985 > <PUBCHEM_SHAPE_VOLUME> 216.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004724: AMYL DECANOATE
