PC-Compounds ::= { { id { id cid 68722946 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { f, o, o, n, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 29, 20, 27, 21, 28, 11, 12, 13, 13, 14, 13, 16, 14, 19, 40, 9, 10, 30, 31, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 15, 16, 17, 18, 20, 41, 21, 42, 22, 43, 44, 21, 23, 24, 25, 45, 26, 46, 29, 47, 29, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 76161, 10, -4 }, { -166, 10, -4 }, { -27947, 10, -4 }, { -27746, 10, -4 }, { -7201, 10, -4 }, { -27908, 10, -4 }, { 13466, 10, -4 }, { -42314, 10, -4 }, { -48064, 10, -4 }, { -27088, 10, -4 }, { -42417, 10, -4 }, { -21496, 10, -4 }, { -20591, 10, -4 }, { -697, 10, -4 }, { -7057, 10, -4 }, { -21099, 10, -4 }, { -43, 10, -4 }, { -27819, 10, -4 }, { 20702, 10, -4 }, { -7012, 10, -4 }, { -20916, 10, -4 }, { 35505, 10, -4 }, { 42081, 10, -4 }, { 42666, 10, -4 }, { 55815, 10, -4 }, { 564, 10, -2 }, { 3122, 10, -4 }, { -31313, 10, -4 }, { 62974, 10, -4 }, { -45618, 10, -4 }, { -46073, 10, -4 }, { -45707, 10, -4 }, { -58986, 10, -4 }, { -23005, 10, -4 }, { -23865, 10, -4 }, { -46091, 10, -4 }, { -46232, 10, -4 }, { -10636, 10, -4 }, { -23318, 10, -4 }, { 18095, 10, -4 }, { 10807, 10, -4 }, { -38709, 10, -4 }, { 1829, 10, -3 }, { 17898, 10, -4 }, { 36611, 10, -4 }, { 37655, 10, -4 }, { 60937, 10, -4 }, { 61978, 10, -4 }, { 8498, 10, -4 }, { -5954, 10, -4 }, { 9601, 10, -4 }, { -36833, 10, -4 }, { -22269, 10, -4 }, { -37684, 10, -4 } }, y { { 5001, 10, -4 }, { -46483, 10, -4 }, { -46267, 10, -4 }, { 24713, 10, -4 }, { 13675, 10, -4 }, { 1351, 10, -4 }, { 2427, 10, -4 }, { 49599, 10, -4 }, { 37348, 10, -4 }, { 49333, 10, -4 }, { 24384, 10, -4 }, { 36374, 10, -4 }, { 12678, 10, -4 }, { 1887, 10, -4 }, { -10494, 10, -4 }, { -10242, 10, -4 }, { -22676, 10, -4 }, { -22441, 10, -4 }, { 14721, 10, -4 }, { -34717, 10, -4 }, { -34597, 10, -4 }, { 12127, 10, -4 }, { 11185, 10, -4 }, { 10663, 10, -4 }, { 878, 10, -3 }, { 8258, 10, -4 }, { -52188, 10, -4 }, { -51715, 10, -4 }, { 7316, 10, -4 }, { 49797, 10, -4 }, { 5872, 10, -3 }, { 37883, 10, -4 }, { 37341, 10, -4 }, { 57913, 10, -4 }, { 50326, 10, -4 }, { 22859, 10, -4 }, { 16164, 10, -4 }, { 3663, 10, -3 }, { 35985, 10, -4 }, { -5422, 10, -4 }, { -23149, 10, -4 }, { -22539, 10, -4 }, { 20581, 10, -4 }, { 20942, 10, -4 }, { 12288, 10, -4 }, { 11356, 10, -4 }, { 804, 10, -3 }, { 7112, 10, -4 }, { -61545, 10, -4 }, { -54381, 10, -4 }, { -45435, 10, -4 }, { -61016, 10, -4 }, { -53957, 10, -4 }, { -44775, 10, -4 } }, z { { -119, 10, -3 }, { -84, 10, -4 }, { -34, 10, -4 }, { 568, 10, -4 }, { 419, 10, -4 }, { 355, 10, -4 }, { 284, 10, -4 }, { -605, 10, -4 }, { 6396, 10, -4 }, { -3, 10, -4 }, { 61, 10, -3 }, { -5835, 10, -4 }, { 436, 10, -4 }, { 31, 10, -3 }, { 219, 10, -4 }, { 246, 10, -4 }, { 106, 10, -4 }, { 158, 10, -4 }, { 372, 10, -4 }, { 18, 10, -4 }, { 45, 10, -4 }, { -46, 10, -4 }, { -12312, 10, -4 }, { 11835, 10, -4 }, { -12698, 10, -4 }, { 11451, 10, -4 }, { 12574, 10, -4 }, { -12779, 10, -4 }, { -816, 10, -4 }, { -1106, 10, -3 }, { 4158, 10, -4 }, { 17101, 10, -4 }, { 5513, 10, -4 }, { -546, 10, -3 }, { 10439, 10, -4 }, { -9613, 10, -4 }, { 6788, 10, -4 }, { -4371, 10, -4 }, { -16648, 10, -4 }, { 4745, 10, -4 }, { -6, 10, -3 }, { 187, 10, -4 }, { 9335, 10, -4 }, { -8227, 10, -4 }, { -21638, 10, -4 }, { 21454, 10, -4 }, { -22245, 10, -4 }, { 20698, 10, -4 }, { 1082, 10, -3 }, { 18285, 10, -4 }, { 18253, 10, -4 }, { -11178, 10, -4 }, { -18522, 10, -4 }, { -18353, 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 "0418A10200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1123064, 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 { 40633, 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 { "10411042 1 17978791543014223967", "10940486 97 18261965128167890860", "11056379 131 18337958999370126420", "11136131 41 18189333464574621611", "11763715 3 17758137155615684316", "11796584 16 18341335505844016038", "12293681 160 17774437149078123024", "12788726 201 18045228386471192266", "13540713 4 17393052738582922557", "13540713 5 17839444615415424749", "13757389 114 18337404793743929676", "138480 1 17113819588137919685", "140371 6 17258773149693230449", "14508225 48 17980754158542729503", "14790565 3 18266460901630955217", "14866123 147 18339646749576682235", "14955137 171 17830184850339778339", "15042514 8 18266461103758214243", "15230672 131 18264774260571194374", "15420108 30 18263355897958102205", "15439362 3 17977383828785958796", "15927050 60 18340204077186090246", "16087824 20 18411418441597372399", "167882 2 17977383828828040057", "16988056 13 16533403853749835516", "16990350 14 17691130331802974720", "17913733 40 18124613998028663665", "17980427 26 17836072386802555677", "18785283 64 17687464564229703137", "21033648 29 18342448210916046104", "21033650 10 18117301292621587484", "21133410 127 17465669987891543964", "23536364 44 18122882482000211159", "23559900 14 16969980948584809027", "23929065 36 18197761379545010936", "24771750 20 17904494999635780077", "249999 5 17977668602271107825", "255183 313 18198646448256859627", "3103668 31 18264478650677173999", "4409770 3 18409445921261657773", "508706 21 18342748429102636406", "5385378 56 18051139094415439577", "57124632 79 17977942384771636545", "59755656 520 18338793412536865036", "6669772 16 18126288545077573852", "6700243 42 17696234578268818668", "77188 2 17762899170835511645", "79837 15 18409450280104869833", "9896288 288 18335991916927811131", "9981440 41 18264493892973262673" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55787, 10, -2 }, { 1221, 10, -2 }, { 867, 10, -2 }, { 96, 10, -2 }, { 2452, 10, -2 }, { 83, 10, -1 }, { 3, 10, -2 }, { -1374, 10, -2 }, { 33, 10, -2 }, { -1509, 10, -2 }, { 5, 10, -2 }, { 81, 10, -2 }, { 28, 10, -2 }, { -118, 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 { 1205345, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3076, 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, 45, 11, 7, 14, 12, 47, 13, 41, 24, 51, 37, 52, 38, 17, 31, 53, 39, 16, 29, 49, 48, 55, 28, 54, 40, 6, 46, 10, 5, 35, 4, 22, 50, 42, 18, 34, 30, 56, 15, 9, 44, 27, 33, 20, 26, 19, 3, 43, 21, 25, 2, 32, 36, 23, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.19", "11 0.37", "12 0.37", "13 0.72", "14 0.41", "16 0.31", "17 -0.15", "18 -0.15", "19 0.51", "2 -0.36", "20 0.08", "21 0.08", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 0.28", "29 0.19", "3 -0.36", "4 -0.84", "40 0.4", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.62", "6 -0.62", "7 -0.87" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 7 donor", "4 4 5 6 13 cation", "6 15 16 17 18 20 21 rings", "6 22 23 24 25 26 29 rings", "6 4 8 9 10 11 12 rings", "6 5 6 13 14 15 16 rings" } } }, count { heavy-atom 29, 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 3 } } }