PC-Compounds ::= { { id { id cid 60536531 }, 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, 55, 56, 57, 58, 59, 60, 61 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 17, 18, 18, 19, 19, 20, 22, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 23, 26, 30, 33, 21, 31, 34, 8, 9, 14, 13, 21, 46, 20, 23, 10, 35, 36, 11, 12, 18, 19, 15, 37, 16, 38, 15, 16, 39, 40, 41, 42, 43, 20, 21, 44, 45, 24, 47, 25, 48, 26, 23, 27, 28, 29, 49, 29, 50, 51, 30, 52, 32, 53, 54, 31, 32, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, 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, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 44285, 10, -4 }, { 71819, 10, -4 }, { 3065, 10, -4 }, { 89801, 10, -4 }, { -61423, 10, -4 }, { -1209, 10, -3 }, { 33531, 10, -4 }, { -73822, 10, -4 }, { -49032, 10, -4 }, { -77604, 10, -4 }, { -37352, 10, -4 }, { -48459, 10, -4 }, { -24525, 10, -4 }, { -61922, 10, -4 }, { -25098, 10, -4 }, { -36206, 10, -4 }, { 11428, 10, -4 }, { -85582, 10, -4 }, { -73132, 10, -4 }, { 24436, 10, -4 }, { 443, 10, -4 }, { 56065, 10, -4 }, { 44357, 10, -4 }, { -89086, 10, -4 }, { -76635, 10, -4 }, { 28474, 10, -4 }, { 58361, 10, -4 }, { 65089, 10, -4 }, { -84612, 10, -4 }, { 69681, 10, -4 }, { 78707, 10, -4 }, { 76411, 10, -4 }, { 62114, 10, -4 }, { 98514, 10, -4 }, { -81873, 10, -4 }, { -74091, 10, -4 }, { -37391, 10, -4 }, { -57068, 10, -4 }, { -55564, 10, -4 }, { -5881, 10, -3 }, { -72065, 10, -4 }, { -16508, 10, -4 }, { -35881, 10, -4 }, { 12573, 10, -4 }, { 8128, 10, -4 }, { -12598, 10, -4 }, { -89133, 10, -4 }, { -67015, 10, -4 }, { -95296, 10, -4 }, { -73174, 10, -4 }, { 23096, 10, -4 }, { 5109, 10, -3 }, { 63751, 10, -4 }, { -87344, 10, -4 }, { 82954, 10, -4 }, { 65396, 10, -4 }, { 52305, 10, -4 }, { 6167, 10, -3 }, { 106795, 10, -4 }, { 102893, 10, -4 }, { 93558, 10, -4 } }, y { { 28423, 10, -4 }, { -28274, 10, -4 }, { 3863, 10, -4 }, { -17503, 10, -4 }, { 7813, 10, -4 }, { 13522, 10, -4 }, { 6262, 10, -4 }, { 8422, 10, -4 }, { 9248, 10, -4 }, { -5225, 10, -4 }, { 4572, 10, -4 }, { 15342, 10, -4 }, { 12083, 10, -4 }, { 5635, 10, -4 }, { 5991, 10, -4 }, { 16757, 10, -4 }, { 12863, 10, -4 }, { -13592, 10, -4 }, { -952, 10, -3 }, { 16386, 10, -4 }, { 9472, 10, -4 }, { 395, 10, -3 }, { 11443, 10, -4 }, { -26253, 10, -4 }, { -22181, 10, -4 }, { 29075, 10, -4 }, { -8695, 10, -4 }, { 9355, 10, -4 }, { -30548, 10, -4 }, { -15936, 10, -4 }, { -10532, 10, -4 }, { 2114, 10, -4 }, { -3307, 10, -3 }, { -1126, 10, -3 }, { 11969, 10, -4 }, { 15791, 10, -4 }, { -325, 10, -4 }, { 19432, 10, -4 }, { 12782, 10, -4 }, { -4563, 10, -4 }, { 6937, 10, -4 }, { 2102, 10, -4 }, { 21572, 10, -4 }, { 4088, 10, -4 }, { 21089, 10, -4 }, { 18015, 10, -4 }, { -10382, 10, -4 }, { -3118, 10, -4 }, { -32769, 10, -4 }, { -25517, 10, -4 }, { 38408, 10, -4 }, { -12462, 10, -4 }, { 19007, 10, -4 }, { -40405, 10, -4 }, { 6904, 10, -4 }, { -43005, 10, -4 }, { -34355, 10, -4 }, { -26809, 10, -4 }, { -18191, 10, -4 }, { -2066, 10, -4 }, { -9645, 10, -4 } }, z { { 1408, 10, -4 }, { 7075, 10, -4 }, { -3089, 10, -4 }, { -11182, 10, -4 }, { -14182, 10, -4 }, { 12024, 10, -4 }, { 9252, 10, -4 }, { -6699, 10, -4 }, { -7603, 10, -4 }, { -1645, 10, -4 }, { -13625, 10, -4 }, { 4932, 10, -4 }, { 5422, 10, -4 }, { -28503, 10, -4 }, { -7113, 10, -4 }, { 11445, 10, -4 }, { 17641, 10, -4 }, { -945, 10, -3 }, { 10851, 10, -4 }, { 11612, 10, -4 }, { 7503, 10, -4 }, { 27, 10, -4 }, { 389, 10, -3 }, { -4761, 10, -4 }, { 15539, 10, -4 }, { 8021, 10, -4 }, { 5449, 10, -4 }, { -9134, 10, -4 }, { 7733, 10, -4 }, { 171, 10, -3 }, { -7449, 10, -4 }, { -1287, 10, -3 }, { 16363, 10, -4 }, { -20592, 10, -4 }, { -13295, 10, -4 }, { 1376, 10, -4 }, { -23318, 10, -4 }, { 10071, 10, -4 }, { -3385, 10, -3 }, { -31016, 10, -4 }, { -3244, 10, -3 }, { -12395, 10, -4 }, { 21186, 10, -4 }, { 24127, 10, -4 }, { 24106, 10, -4 }, { 21139, 10, -4 }, { -19207, 10, -4 }, { 17131, 10, -4 }, { -10838, 10, -4 }, { 25278, 10, -4 }, { 8913, 10, -4 }, { 12567, 10, -4 }, { -13923, 10, -4 }, { 11385, 10, -4 }, { -20073, 10, -4 }, { 19596, 10, -4 }, { 1166, 10, -3 }, { 2534, 10, -3 }, { -22404, 10, -4 }, { -16558, 10, -4 }, { -30226, 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 "039BB6D300000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1270591, 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 { 50752, 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 { "10258705 36 18335707199721017843", "10280341 67 11815079802797932867", "10429389 143 11097847502504301447", "10533779 47 13542195948825454900", "11181472 205 10665765786333251505", "11386260 185 17240770626779404836", "11456790 92 16200437983026667739", "11828042 291 16154810376778772610", "11973863 73 17346607344178290147", "12013929 2 18341609301509404893", "12082328 90 18409163308187737925", "125118 31 9943806702996386850", "12539765 74 8142087584769779192", "12592606 108 18343586222598059292", "12758862 56 17704068473804123361", "13627175 4 17988921180147096839", "150020 25 18114174264224558621", "15145347 29 18198633327438666967", "15183329 4 18343019957093630156", "15198563 99 16661210222627674804", "15350500 55 7925914776916968833", "15461852 350 17458346347153846621", "15554971 5 14996547482800687789", "15807756 48 18334859386130091586", "16991971 28 17895193346456479229", "16993089 31 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{ urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 43, 105, 109, 128, 108, 99, 161, 153, 39, 41, 1, 32, 145, 121, 55, 124, 5, 159, 44, 151, 60, 59, 110, 69, 74, 36, 162, 157, 115, 21, 126, 15, 146, 34, 20, 33, 144, 102, 89, 134, 132, 53, 131, 67, 90, 38, 154, 92, 86, 139, 123, 148, 13, 3, 114, 64, 163, 97, 56, 106, 142, 81, 137, 127, 61, 88, 116, 52, 83, 158, 91, 7, 85, 96, 95, 50, 130, 14, 103, 73, 150, 107, 30, 152, 135, 79, 63, 104, 57, 24, 47, 155, 16, 160, 62, 98, 149, 164, 71, 165, 18, 112, 147, 70, 27, 82, 78, 65, 77, 42, 133, 35, 29, 111, 19, 72, 12, 100, 46, 141, 94, 37, 84, 156, 138, 31, 66, 120, 80, 54, 9, 25, 119, 75, 48, 58, 8, 125, 117, 136, 140, 49, 11, 122, 129, 93, 118, 143, 26, 22, 101, 2, 51, 87, 23, 45, 68, 76, 28, 17, 10, 113, 6, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.08", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.12", "14 0.37", "15 -0.15", "16 -0.15", "17 0.24", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.05", "21 0.57", "22 0.05", "23 0.33", "24 -0.15", "25 -0.15", "26 -0.11", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.08", "32 -0.15", "33 0.28", "34 0.28", "37 0.15", "38 0.15", "4 -0.36", "42 0.15", "43 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.55", "7 -0.57", "8 0.51", "9 0.1" } }, { 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 { 1, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 20 23 26 rings", "6 10 18 19 24 25 29 rings", "6 22 27 28 30 31 32 rings", "6 9 11 12 13 15 16 rings" } } }, count { heavy-atom 34, 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 } } }