PC-Compound ::= { id { id cid 62329049 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, element { o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 16, 16, 16, 17, 17, 19, 19, 20, 21, 21, 21 }, aid2 { 6, 9, 15, 7, 15, 30, 18, 21, 37, 18, 20, 8, 22, 23, 10, 11, 16, 24, 25, 12, 13, 12, 26, 13, 27, 28, 29, 15, 17, 19, 31, 32, 33, 18, 34, 20, 35, 36, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -51141, 10, -4 }, { 12726, 10, -4 }, { 3492, 10, -4 }, { 60985, 10, -4 }, { 53418, 10, -4 }, { -59552, 10, -4 }, { -1025, 10, -3 }, { -72109, 10, -4 }, { -37732, 10, -4 }, { -15064, 10, -4 }, { -19179, 10, -4 }, { -28804, 10, -4 }, { -32919, 10, -4 }, { 27602, 10, -4 }, { 13871, 10, -4 }, { -81508, 10, -4 }, { 3794, 10, -3 }, { 50553, 10, -4 }, { 30158, 10, -4 }, { 43118, 10, -4 }, { 74396, 10, -4 }, { -54593, 10, -4 }, { -62192, 10, -4 }, { -69341, 10, -4 }, { -77268, 10, -4 }, { -881, 10, -3 }, { -15565, 10, -4 }, { -3251, 10, -3 }, { -39513, 10, -4 }, { 5942, 10, -4 }, { -90457, 10, -4 }, { -76683, 10, -4 }, { -84678, 10, -4 }, { 36199, 10, -4 }, { 22659, 10, -4 }, { 45658, 10, -4 }, { 59242, 10, -4 }, { 78628, 10, -4 }, { 74932, 10, -4 }, { 80686, 10, -4 } }, y { { -4624, 10, -4 }, { -16864, 10, -4 }, { 4454, 10, -4 }, { -10538, 10, -4 }, { 10912, 10, -4 }, { 3864, 10, -4 }, { 2175, 10, -4 }, { -3822, 10, -4 }, { -2394, 10, -4 }, { -1069, 10, -3 }, { 12755, 10, -4 }, { -12975, 10, -4 }, { 10472, 10, -4 }, { 616, 10, -4 }, { -4852, 10, -4 }, { 4566, 10, -4 }, { -7611, 10, -4 }, { -2029, 10, -4 }, { 13986, 10, -4 }, { 18602, 10, -4 }, { -6003, 10, -4 }, { 703, 10, -3 }, { 12698, 10, -4 }, { -12936, 10, -4 }, { -7179, 10, -4 }, { -19389, 10, -4 }, { 22843, 10, -4 }, { -23015, 10, -4 }, { 19029, 10, -4 }, { 14057, 10, -4 }, { -1189, 10, -4 }, { 7666, 10, -4 }, { 13554, 10, -4 }, { -18071, 10, -4 }, { 20851, 10, -4 }, { 28926, 10, -4 }, { -20526, 10, -4 }, { -2372, 10, -4 }, { 1999, 10, -4 }, { -14239, 10, -4 } }, z { { 508, 10, -3 }, { 5839, 10, -4 }, { 2206, 10, -4 }, { -8025, 10, -4 }, { -935, 10, -4 }, { -2717, 10, -4 }, { 2928, 10, -4 }, { -6536, 10, -4 }, { 4373, 10, -4 }, { 5355, 10, -4 }, { 1225, 10, -4 }, { 6077, 10, -4 }, { 1946, 10, -4 }, { 2056, 10, -4 }, { 3649, 10, -4 }, { -15009, 10, -4 }, { -2279, 10, -4 }, { -3599, 10, -4 }, { 4897, 10, -4 }, { 3256, 10, -4 }, { -9786, 10, -4 }, { -11986, 10, -4 }, { 3212, 10, -4 }, { -11971, 10, -4 }, { 254, 10, -3 }, { 6779, 10, -4 }, { -61, 10, -3 }, { 7968, 10, -4 }, { 84, 10, -3 }, { -32, 10, -4 }, { -17573, 10, -4 }, { -24333, 10, -4 }, { -9624, 10, -4 }, { -4618, 10, -4 }, { 8649, 10, -4 }, { 5421, 10, -4 }, { -7737, 10, -4 }, { -364, 10, -4 }, { -17239, 10, -4 }, { -13308, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03B710D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 733575, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40595, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10299344 5 17203611488993790279", "106641 1 11239992356657603318", "10968037 39 18334577949907403971", "11315181 36 18335149699489315721", "12011746 2 18408602565614780801", "12236239 1 17203614782669385945", "13533116 47 17458614571613455563", "13668630 136 16702027456829731926", "13685833 64 11024110958115271509", "14123256 10 18410009932145743887", "14251757 52 16225771843617202932", "14251764 46 18410292510180041235", "15048467 5 14129058110733116311", "15183329 4 18410576158515744531", "15690457 1 16200429156779125646", "16120349 18 17703504481149568760", "17834072 8 18407761434497381446", "200 152 17775569731984927121", "20645477 70 18131358471236051854", "20735858 18 11239997858763754605", "21095123 145 16081382852009287945", "21150785 3 16343701079703318529", "21267235 1 18411710888796154897", "21315759 40 16630529531237327407", "21344244 246 17489035838442033846", "220451 1 13840263718969880489", "221357 26 18342458132158026368", "2215653 11 18412826897578060825", "22224240 67 7997680962251697188", "23035841 295 15554446314996483535", "23559900 14 18339078297490411152", "29717793 49 17917997174049422348", "300161 21 17749102305772766323", "3004659 81 18409449185341961424", "335352 9 18413112758539398286", "3545911 37 18260551125442092483", "4073 2 18114470071301726506", "4214541 1 18412269415228991728", "4325135 7 18060418006544053135", "542803 24 15068340128958674896", "59755656 215 18334579014584877510", "59755656 520 17749384892993727395", "6438161 24 18336823105512729794" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 2071, 10, -2 }, { 145, 10, -2 }, { 92, 10, -2 }, { 1171, 10, -2 }, { 22, 10, -2 }, { 2, 10, -1 }, { -39, 10, -2 }, { 974, 10, -2 }, { -113, 10, -2 }, { -19, 10, -2 }, { 57, 10, -2 }, { -7, 10, -2 }, { 101, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 850049, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2282, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 32, 39, 26, 15, 14, 17, 35, 38, 13, 36, 21, 23, 33, 27, 12, 37, 10, 8, 34, 19, 11, 31, 5, 24, 18, 4, 29, 25, 7, 2, 30, 16, 28, 3, 9, 6, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "28", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 0.54", "17 -0.15", "18 0.41", "19 -0.15", "2 -0.57", "20 0.16", "21 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "4 -0.87", "5 -0.62", "6 0.28", "7 0.12", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 4 5 18 cation", "6 5 14 17 18 19 20 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }