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Showing structure for FDB012436 (Oleamide)
5353370 -OEChem-03112020223D 55 54 0 0 0 0 0 0 0999 V2000 5.8034 -2.0307 0.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2644 0.0222 -0.3245 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 2.7794 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9694 1.4578 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 -2.4375 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -2.6512 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 2.8738 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4394 1.3306 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7460 -3.6151 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 -1.5074 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 4.1642 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0511 -0.0249 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1947 -3.3858 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.8050 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 4.2977 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3905 -1.1808 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 -2.2238 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 -0.6967 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 5.6273 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 -0.9940 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 3.6133 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 2.8956 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8878 1.3553 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 0.6390 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -1.5221 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 -2.2665 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 -2.7759 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 -3.5879 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 2.8045 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 2.0146 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5293 1.4865 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0198 2.1260 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 -3.8038 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 -4.5208 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -1.3589 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 -0.5751 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 4.2092 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 5.0217 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1111 -0.0196 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0163 -0.1504 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7773 -4.2869 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -3.2582 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 -2.7535 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 -1.9418 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 4.2201 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8702 3.4763 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3752 -1.1555 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8729 -2.2561 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 -0.5364 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6905 0.2420 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8181 5.7258 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 6.4671 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 5.7021 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2655 -0.0444 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9252 0.8686 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 20 1 0 0 0 0 2 54 1 0 0 0 0 2 55 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5353370 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 102 46 3 76 74 99 35 100 77 26 14 52 2 31 6 108 16 91 36 73 70 50 89 83 88 90 15 4 61 55 117 116 95 32 78 115 118 29 71 67 113 48 49 30 85 44 21 111 81 18 23 64 96 104 97 19 63 12 110 66 59 120 41 119 57 54 10 45 20 79 24 80 72 8 28 56 27 53 105 101 87 92 42 114 75 94 13 37 40 122 7 34 62 51 58 82 68 107 11 17 103 38 22 5 86 98 112 9 109 60 69 43 84 47 121 65 93 39 25 106 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 12 0.14 13 0.14 16 -0.29 17 -0.29 18 0.06 2 -0.8 20 0.57 47 0.15 48 0.15 54 0.37 55 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 19 hydrophobe 1 2 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0051AF9A00000001 > <PUBCHEM_MMFF94_ENERGY> 2.0919 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 100830 39 18266176124810986938 10087517 78 18413101775722797442 10429389 16 17842861935855915486 1100329 8 18410578413632128517 12104220 1 18337945672413797782 13561361 72 18340189857171515120 13773456 30 17107328097009752588 14251764 75 17552083892525760913 14647877 51 18268429225229629672 15322535 138 17472694733083067220 15961568 22 18341333288644405239 17627616 140 17976544132329885780 18336668 15 18113904870310376645 20765182 5 18409730646890386390 21344244 246 17835787974912674847 21796203 349 17975738027256277129 373842 8 18195240247002038304 5047190 69 18342446029488286778 > <PUBCHEM_SHAPE_MULTIPOLES> 400.74 12.1 7.85 0.68 12.36 11.14 0 -7.35 0.39 1.84 -0.36 -0.03 -0.03 -0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 734.007 > <PUBCHEM_SHAPE_VOLUME> 253.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012436 (Oleamide)
