PC-Compounds ::= { { id { id cid 42628039 }, 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 }, element { br, s, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 21, 4, 5, 8, 23, 26, 30, 7, 9, 13, 11, 46, 47, 10, 12, 31, 11, 32, 33, 14, 15, 16, 17, 18, 21, 22, 19, 34, 20, 35, 24, 36, 25, 37, 26, 38, 26, 39, 27, 28, 40, 24, 25, 41, 42, 29, 43, 29, 44, 45, 48, 49, 50 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 12, below 31, parity any, type tetrahedral } }, 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 }, conformers { { x { { -31015, 10, -4 }, { 54131, 10, -4 }, { 8203, 10, -4 }, { 5426, 10, -3 }, { 61091, 10, -4 }, { -2052, 10, -4 }, { -12318, 10, -4 }, { 59718, 10, -4 }, { -6414, 10, -4 }, { -2163, 10, -3 }, { -23303, 10, -4 }, { -2544, 10, -4 }, { 10981, 10, -4 }, { -3658, 10, -3 }, { 5264, 10, -4 }, { -6735, 10, -4 }, { 20886, 10, -4 }, { 14346, 10, -4 }, { 8876, 10, -4 }, { -3121, 10, -4 }, { -41412, 10, -4 }, { -44531, 10, -4 }, { 37521, 10, -4 }, { 34156, 10, -4 }, { 27617, 10, -4 }, { 4683, 10, -4 }, { -54194, 10, -4 }, { -57313, 10, -4 }, { -62145, 10, -4 }, { 3575, 10, -4 }, { -2649, 10, -4 }, { -24899, 10, -4 }, { -27362, 10, -4 }, { 8607, 10, -4 }, { -12795, 10, -4 }, { 18615, 10, -4 }, { 6881, 10, -4 }, { 14958, 10, -4 }, { -6712, 10, -4 }, { -40914, 10, -4 }, { 41712, 10, -4 }, { 30026, 10, -4 }, { -58134, 10, -4 }, { -63496, 10, -4 }, { -72096, 10, -4 }, { 61619, 10, -4 }, { 66272, 10, -4 }, { 7299, 10, -4 }, { 7714, 10, -4 }, { -736, 10, -3 } }, y { { -37915, 10, -4 }, { -20314, 10, -4 }, { 54576, 10, -4 }, { -30739, 10, -4 }, { -2243, 10, -3 }, { -6398, 10, -4 }, { -12095, 10, -4 }, { -5749, 10, -4 }, { 4466, 10, -4 }, { 2768, 10, -4 }, { -7027, 10, -4 }, { 17728, 10, -4 }, { -9624, 10, -4 }, { -10506, 10, -4 }, { 26525, 10, -4 }, { 21312, 10, -4 }, { -7288, 10, -4 }, { -15248, 10, -4 }, { 38908, 10, -4 }, { 33693, 10, -4 }, { -23589, 10, -4 }, { -24, 10, -3 }, { -16194, 10, -4 }, { -1057, 10, -3 }, { -18533, 10, -4 }, { 42492, 10, -4 }, { -26406, 10, -4 }, { -3058, 10, -4 }, { -1614, 10, -3 }, { 57595, 10, -4 }, { 3206, 10, -4 }, { -2152, 10, -4 }, { 1197, 10, -3 }, { 23873, 10, -4 }, { 14705, 10, -4 }, { -3051, 10, -4 }, { -17099, 10, -4 }, { 45719, 10, -4 }, { 35837, 10, -4 }, { 10003, 10, -4 }, { -8632, 10, -4 }, { -22825, 10, -4 }, { -36537, 10, -4 }, { 4931, 10, -4 }, { -18331, 10, -4 }, { -5716, 10, -4 }, { -45, 10, -4 }, { 67577, 10, -4 }, { 50671, 10, -4 }, { 58065, 10, -4 } }, z { { -6533, 10, -4 }, { 5042, 10, -4 }, { 6031, 10, -4 }, { 15208, 10, -4 }, { -7573, 10, -4 }, { -6683, 10, -4 }, { 243, 10, -4 }, { 12012, 10, -4 }, { -15467, 10, -4 }, { -15606, 10, -4 }, { -4339, 10, -4 }, { -9774, 10, -4 }, { -3965, 10, -4 }, { 577, 10, -4 }, { -17274, 10, -4 }, { 3039, 10, -4 }, { -13507, 10, -4 }, { 8348, 10, -4 }, { -11963, 10, -4 }, { 8351, 10, -4 }, { 305, 10, -4 }, { 5673, 10, -4 }, { 1582, 10, -4 }, { -10733, 10, -4 }, { 11122, 10, -4 }, { 85, 10, -3 }, { 5127, 10, -4 }, { 10499, 10, -4 }, { 10224, 10, -4 }, { 19186, 10, -4 }, { -25687, 10, -4 }, { -24838, 10, -4 }, { -14243, 10, -4 }, { -27269, 10, -4 }, { 9161, 10, -4 }, { -23243, 10, -4 }, { 16029, 10, -4 }, { -17853, 10, -4 }, { 18358, 10, -4 }, { 605, 10, -3 }, { -18293, 10, -4 }, { 20807, 10, -4 }, { 4996, 10, -4 }, { 14487, 10, -4 }, { 13984, 10, -4 }, { 22108, 10, -4 }, { 6529, 10, -4 }, { 2171, 10, -3 }, { 26595, 10, -4 }, { 19595, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "028A73C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 934425, 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 { 50765, 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 { "10074138 170 17979063886700533793", "11331351 85 18270971154421182255", "11456790 92 18263944181010907177", "11578080 2 17895742024307234765", "11963148 33 17403178596303128983", "12107183 9 18338528465216132507", "12166972 35 17530689801298842518", "12293681 160 17616777000250924621", "12516196 113 18407761438761291467", "12788726 201 18263662674898331694", "12988421 55 17405688763921279613", "13140716 1 18339077082067628044", "13257819 101 14189016610088971451", "13383668 362 18052253188016309595", "133893 2 17908956014746728789", "13533116 47 18119818160716546891", "13540713 4 17897147221916525751", "14068700 675 18041280980988136614", "14394314 77 18335138661661157691", "14444916 359 17833547178441594144", "14713325 29 18052818049076721998", "14739800 52 17771070690146377185", "14955137 171 18411989082655643895", "15064981 113 9871752408089818634", "15131766 46 16270206441727986706", "15347590 135 18188193365721663546", "15775530 1 18190157148907084877", "15927050 60 17691134051175016294", "15950262 2 14474153935541593289", "17492 89 18047478013459823995", "17980427 23 17917426575250007151", "17980427 26 17767117979518751277", "1813 80 18411709776563493535", "19315092 285 16662021709569326560", "20600515 1 18201449055624081167", "21033648 144 12967123887723164851", "21033648 29 16988572239002113483", "21120745 212 18266753398000364156", "21133665 82 17548149174550599836", "21304253 13 18412265025993766281", "21304303 172 18270405975727835281", "21344244 78 18060430135684710377", "21796203 349 18046664253962852003", "22956985 138 17973429199114657106", "23366157 5 18046351005096951997", "23559900 14 18339637966864453579", "23845131 108 17329994590407560416", "249999 5 18049726522900279145", "3418910 222 18335984182852220756", "3552219 110 18116173124497402068", "376196 1 16694158514135321221", "392239 28 18334852814670944730", "4058900 60 17615709748069858093", "4408954 87 17196308322679016441", "4409770 3 17970900056388554277", "463206 1 18186522137079265899", "469060 322 18263657164444715856", "5171179 24 18264750204015745077", "5895379 119 17343543009741096081", "60123966 16 10805725855970865035", "6086070 43 18336531765122299079", "67856867 119 18125163981754924663", "7399639 24 18201433624350496878", "79837 15 17473260977001851155", "9896288 288 17979635628736820306", "9962374 69 18268710688150263015" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59463, 10, -2 }, { 1197, 10, -2 }, { 672, 10, -2 }, { 155, 10, -2 }, { 16, 10, -1 }, { 1215, 10, -2 }, { 9, 10, -2 }, { -1694, 10, -2 }, { -497, 10, -2 }, { -442, 10, -2 }, { -237, 10, -2 }, { -6, 10, -1 }, { 77, 10, -2 }, { -73, 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 { 1276607, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3367, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 31, 21, 26, 15, 6, 28, 23, 13, 30, 16, 29, 17, 22, 18, 19, 3, 10, 33, 20, 34, 25, 9, 32, 7, 27, 2, 5, 4, 8, 12, 11, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.11", "10 0.06", "11 0.3", "12 -0.14", "13 0.1", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 1.45", "20 -0.15", "21 0.11", "22 -0.15", "23 -0.01", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.42", "47 0.42", "5 -0.65", "6 -0.43", "7 -0.49", "8 -0.98", "9 0.51" } }, { 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 { 56, 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 { "10", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "5 6 7 9 10 11 rings", "6 12 15 16 19 20 26 rings", "6 13 17 18 23 24 25 rings", "6 14 21 22 27 28 29 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }