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Showing structure for CHEM009433: 9-Octadecen-1-amine
5356789 -OEChem-10091909513D 56 55 0 0 0 0 0 0 0999 V2000 -3.9443 4.0432 -0.0781 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 1.9845 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 1.8667 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 2.5799 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 -1.9669 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -2.5032 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 1.2462 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 -2.3870 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 2.7908 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 -2.1432 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 -1.9049 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 -0.2040 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 -2.6791 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 3.3589 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7579 -2.3460 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 -1.1401 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 -2.2424 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 3.5004 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1208 -1.8534 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 2.6158 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 1.0039 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 1.2910 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 2.8691 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 3.5431 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 1.9194 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1131 -0.8731 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 -2.3445 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 -2.1108 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 -3.5951 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3154 1.2977 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8536 1.8627 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 -1.9971 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -3.4810 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 3.4663 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 1.8315 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 -1.0546 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 -2.5291 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 -0.8098 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 -2.2835 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -0.2235 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3646 -0.5361 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7156 -3.7763 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 -2.4075 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 2.7046 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3305 4.3382 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5545 -1.9592 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7739 -3.4398 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2462 -0.9293 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 -2.8679 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 4.1596 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 2.5219 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3668 -2.2497 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1461 -0.7602 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8977 -2.1790 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7261 4.0595 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 3.4259 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 12 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 14 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5356789 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 65 62 5 59 2 56 19 69 70 3 64 26 50 28 34 11 66 68 13 53 22 14 35 77 54 55 58 42 48 17 76 74 63 61 27 72 7 37 47 40 31 60 51 73 36 24 20 46 43 8 23 78 9 18 39 12 30 16 10 15 75 52 25 67 4 57 29 49 71 41 44 6 45 38 21 32 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.99 12 0.14 13 0.14 16 -0.29 17 -0.29 18 0.27 48 0.15 49 0.15 55 0.36 56 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 1 1 donor 1 19 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051BCF500000001 > <PUBCHEM_MMFF94_ENERGY> -3.4577 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10316853 100 18050008788362423449 10688039 33 18187926217874694885 10864689 126 17402340270114891309 13075007 39 17680723814980493611 13561361 72 18337107856895002193 15475509 84 18262225630518426034 15483637 11 18337952282189228309 16760501 71 18195534920461138163 20621476 7 18339928219920542403 21304304 249 17617366287402460802 3014063 31 18410571824788189092 5283268 108 18410013255902240082 > <PUBCHEM_SHAPE_MULTIPOLES> 386.03 10.87 6.24 0.95 9.22 5.86 0.04 -4.52 -2.5 4.92 0.63 -0.16 -0.25 1.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 697.09 > <PUBCHEM_SHAPE_VOLUME> 246.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009433: 9-Octadecen-1-amine
