PC-Compounds ::= { { id { id cid 9911830 }, 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 }, element { cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 25, 27, 27, 27, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 24, 13, 19, 15, 27, 17, 29, 10, 31, 26, 12, 20, 21, 26, 40, 26, 28, 41, 28, 12, 13, 14, 16, 18, 15, 33, 17, 17, 34, 20, 35, 22, 23, 36, 24, 25, 24, 37, 25, 38, 39, 42, 43, 44, 30, 45, 46, 47, 31, 48, 32, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 10111, 10, -4 }, { -1875, 10, -3 }, { -5812, 10, -3 }, { -75387, 10, -4 }, { 87625, 10, -4 }, { 45749, 10, -4 }, { -4545, 10, -3 }, { 32519, 10, -4 }, { 55503, 10, -4 }, { 73812, 10, -4 }, { -39667, 10, -4 }, { -48374, 10, -4 }, { -27691, 10, -4 }, { -43037, 10, -4 }, { -54999, 10, -4 }, { -60269, 10, -4 }, { -63623, 10, -4 }, { -24651, 10, -4 }, { -6006, 10, -4 }, { -3379, 10, -3 }, { 19501, 10, -4 }, { -4461, 10, -4 }, { 4899, 10, -4 }, { 8394, 10, -4 }, { 17753, 10, -4 }, { 44751, 10, -4 }, { -53786, 10, -4 }, { 69339, 10, -4 }, { -86806, 10, -4 }, { 79205, 10, -4 }, { 90713, 10, -4 }, { 104993, 10, -4 }, { -36384, 10, -4 }, { -67146, 10, -4 }, { -15537, 10, -4 }, { -31966, 10, -4 }, { -13052, 10, -4 }, { 3537, 10, -4 }, { 25718, 10, -4 }, { 33211, 10, -4 }, { 53292, 10, -4 }, { -42865, 10, -4 }, { -58234, 10, -4 }, { -57068, 10, -4 }, { -9536, 10, -3 }, { -85199, 10, -4 }, { -89025, 10, -4 }, { 78331, 10, -4 }, { 109724, 10, -4 }, { 106473, 10, -4 }, { 110118, 10, -4 } }, y { { -11657, 10, -4 }, { 7449, 10, -4 }, { -24355, 10, -4 }, { -12076, 10, -4 }, { 1157, 10, -4 }, { 5296, 10, -4 }, { 24609, 10, -4 }, { -3023, 10, -4 }, { -4345, 10, -4 }, { 209, 10, -3 }, { 6388, 10, -4 }, { 12688, 10, -4 }, { 12896, 10, -4 }, { -6057, 10, -4 }, { -12301, 10, -4 }, { 6219, 10, -4 }, { -6153, 10, -4 }, { 2518, 10, -3 }, { 481, 10, -3 }, { 30558, 10, -4 }, { -497, 10, -4 }, { -1331, 10, -4 }, { 8361, 10, -4 }, { -4004, 10, -4 }, { 5685, 10, -4 }, { -118, 10, -4 }, { -36006, 10, -4 }, { -3317, 10, -4 }, { -8987, 10, -4 }, { -7832, 10, -4 }, { -4768, 10, -4 }, { -6561, 10, -4 }, { -10982, 10, -4 }, { 10888, 10, -4 }, { 30557, 10, -4 }, { 40148, 10, -4 }, { -4279, 10, -4 }, { 13175, 10, -4 }, { 8748, 10, -4 }, { -7541, 10, -4 }, { -8705, 10, -4 }, { -36194, 10, -4 }, { -36376, 10, -4 }, { -44793, 10, -4 }, { -14509, 10, -4 }, { -12043, 10, -4 }, { 1722, 10, -4 }, { -12588, 10, -4 }, { -12793, 10, -4 }, { -11402, 10, -4 }, { 3106, 10, -4 } }, z { { -22722, 10, -4 }, { 14367, 10, -4 }, { 10038, 10, -4 }, { -7945, 10, -4 }, { 7152, 10, -4 }, { 13361, 10, -4 }, { -1232, 10, -3 }, { -4086, 10, -4 }, { -5583, 10, -4 }, { 8343, 10, -4 }, { 2352, 10, -4 }, { -6783, 10, -4 }, { 5614, 10, -4 }, { 7941, 10, -4 }, { 4527, 10, -4 }, { -10019, 10, -4 }, { -4464, 10, -4 }, { -77, 10, -4 }, { 9684, 10, -4 }, { -8909, 10, -4 }, { 345, 10, -4 }, { -2622, 10, -4 }, { 17434, 10, -4 }, { -733, 10, -3 }, { 12725, 10, -4 }, { 2396, 10, -4 }, { 3041, 10, -4 }, { -2807, 10, -4 }, { 22, 10, -4 }, { -11435, 10, -4 }, { -4666, 10, -4 }, { -7572, 10, -4 }, { 15003, 10, -4 }, { -17057, 10, -4 }, { 2296, 10, -4 }, { -13647, 10, -4 }, { -8587, 10, -4 }, { 27073, 10, -4 }, { 19335, 10, -4 }, { -13171, 10, -4 }, { -14498, 10, -4 }, { 2306, 10, -4 }, { -6952, 10, -4 }, { 8658, 10, -4 }, { -3963, 10, -4 }, { 10409, 10, -4 }, { -447, 10, -4 }, { -21091, 10, -4 }, { 79, 10, -4 }, { -17276, 10, -4 }, { -7791, 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 "00973E1600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 118719, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55909, 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 { "10076449 9 17918276454846458024", "100830 39 18408886226503050462", "10299344 5 13758352272323710164", "10674148 151 18412546501629834537", "11135926 11 16558745685371832668", "11315181 36 16660370276683513577", "12082328 90 18410854318062682300", "12741549 16 17704355481490301025", "12758862 11 18337953497132035642", "14118638 360 18114460063494962402", "14849402 71 13829550099576717706", "14856354 85 18260548948374130695", "150020 25 18413100667273095000", "15021287 119 15195565723384088665", "15152005 1 17836366321892166647", "15183329 4 15719108067653554344", "15419008 47 18272926116287409208", "15461852 350 18260553316545294116", "1577012 14 17458621155914624096", "15849732 13 18343301462383032188", "17093844 174 7925624497167916196", "17686467 74 17822294634318026284", "18335252 98 17988927752148523902", "18603816 31 17346309449969408159", "18643901 69 18412545423255302497", "18681886 176 18187359956406952137", "19611394 137 18342177816484434072", "21150785 3 18040154011475798288", "21267235 1 17203327806361873512", "21307412 95 18266166401358716927", "21792961 116 18059857238729579214", "23522609 53 13757511240212066970", "23559900 14 18335973234474278665", "249057 25 17895207584173027308", "3178227 256 16917067772131962258", "3383291 50 17275102830402011854", "395649 100 17822015345400522354", "4017518 198 17312828169625969466", "4169191 19 14634868630934122144", "4280585 95 18334015025760833461", "4339292 15 18271517689173395087", "437795 160 18261383482547935720", "44880568 143 18336271141848625828", "4625314 4 18409728482274653476", "504579 68 17385722504184580130", "54039377 194 17632574967885728749", "563151 97 16588577605203290689", "58083652 198 15123494900636016169", "58260988 114 15912749714153950013", "59521270 166 18259982644567748351", "6086070 43 14635157870758484556", "636775 8 18411425033027161834", "6376802 90 18053108328504450045", "6691757 9 17095537166209958049", "999808 66 17704356571477634470" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61114, 10, -2 }, { 293, 10, -1 }, { 23, 10, -1 }, { 14, 10, -1 }, { 585, 10, -1 }, { 21, 10, -2 }, { 12, 10, -2 }, { 1187, 10, -2 }, { 463, 10, -2 }, { -63, 10, -1 }, { 25, 10, -2 }, { 21, 10, -2 }, { -7, 10, -2 }, { 219, 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 { 1331227, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3341, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 32, 35, 112, 89, 97, 6, 26, 36, 108, 82, 52, 80, 15, 17, 115, 104, 111, 94, 51, 63, 75, 30, 5, 73, 11, 37, 40, 55, 64, 113, 27, 87, 92, 10, 78, 50, 3, 83, 88, 13, 14, 58, 65, 60, 31, 77, 46, 110, 68, 67, 70, 121, 47, 59, 95, 123, 120, 24, 53, 117, 105, 99, 122, 130, 116, 106, 76, 29, 86, 56, 22, 131, 91, 21, 42, 124, 28, 74, 107, 38, 84, 132, 18, 79, 16, 9, 33, 109, 119, 90, 43, 34, 127, 98, 100, 12, 101, 57, 4, 41, 23, 81, 8, 103, 85, 19, 25, 126, 128, 96, 102, 66, 7, 2, 72, 114, 39, 125, 61, 48, 54, 62, 118, 69, 20, 45, 129, 44, 49, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 -0.41", "12 0.31", "13 0.08", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.17", "20 0.16", "21 0.12", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 0.69", "27 0.28", "28 0.35", "29 0.28", "3 -0.36", "30 -0.15", "31 -0.04", "32 0.18", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.37", "41 0.37", "48 0.15", "5 -0.02", "6 -0.57", "7 -0.62", "8 -0.55", "9 -0.49" } }, { 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 { 8, 10, 0 } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 5 10 28 30 31 rings", "6 11 12 14 15 16 17 rings", "6 19 21 22 23 24 25 rings", "6 7 11 12 13 18 20 rings" } } }, count { heavy-atom 32, 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 5 } } }