PC-Compounds ::= { { id { id cid 69382676 }, 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 }, element { f, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 25, 15, 7, 15, 33, 10, 12, 34, 10, 14, 13, 39, 40, 8, 10, 26, 9, 27, 28, 11, 29, 30, 13, 31, 32, 14, 16, 35, 36, 17, 18, 19, 37, 20, 38, 21, 22, 20, 41, 42, 23, 43, 24, 44, 25, 45, 25, 46 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 10, below 26, 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 }, conformers { { x { { 63526, 10, -4 }, { 21153, 10, -4 }, { 7497, 10, -4 }, { -275, 10, -2 }, { -18198, 10, -4 }, { -944, 10, -3 }, { -469, 10, -3 }, { -5603, 10, -4 }, { -6544, 10, -4 }, { -16672, 10, -4 }, { -7259, 10, -4 }, { -3662, 10, -3 }, { -8565, 10, -4 }, { -30582, 10, -4 }, { 19528, 10, -4 }, { -49248, 10, -4 }, { -37402, 10, -4 }, { 31168, 10, -4 }, { -55892, 10, -4 }, { -50093, 10, -4 }, { 4407, 10, -3 }, { 292, 10, -2 }, { 55002, 10, -4 }, { 40132, 10, -4 }, { 53033, 10, -4 }, { -4095, 10, -4 }, { -14423, 10, -4 }, { 3158, 10, -4 }, { -15471, 10, -4 }, { 2145, 10, -4 }, { -15842, 10, -4 }, { 1751, 10, -4 }, { 7115, 10, -4 }, { -28619, 10, -4 }, { 64, 10, -4 }, { -17558, 10, -4 }, { -53727, 10, -4 }, { -32981, 10, -4 }, { -9779, 10, -4 }, { -992, 10, -4 }, { -65759, 10, -4 }, { -55504, 10, -4 }, { 45807, 10, -4 }, { 19366, 10, -4 }, { 65048, 10, -4 }, { 38615, 10, -4 } }, y { { 17545, 10, -4 }, { -993, 10, -4 }, { 325, 10, -4 }, { 652, 10, -3 }, { 5908, 10, -4 }, { -61048, 10, -4 }, { -3949, 10, -4 }, { -19321, 10, -4 }, { -25302, 10, -4 }, { 2836, 10, -4 }, { -40586, 10, -4 }, { 12357, 10, -4 }, { -46511, 10, -4 }, { 11857, 10, -4 }, { 1443, 10, -4 }, { 17867, 10, -4 }, { 17118, 10, -4 }, { 5698, 10, -4 }, { 23055, 10, -4 }, { 22697, 10, -4 }, { 1929, 10, -4 }, { 13468, 10, -4 }, { 5927, 10, -4 }, { 17465, 10, -4 }, { 13695, 10, -4 }, { -666, 10, -4 }, { -22377, 10, -4 }, { -235, 10, -2 }, { -21541, 10, -4 }, { -22323, 10, -4 }, { -43639, 10, -4 }, { -44504, 10, -4 }, { 1639, 10, -4 }, { 5178, 10, -4 }, { -43682, 10, -4 }, { -42639, 10, -4 }, { 18133, 10, -4 }, { 16887, 10, -4 }, { -64875, 10, -4 }, { -64792, 10, -4 }, { 27448, 10, -4 }, { 2681, 10, -3 }, { -4158, 10, -4 }, { 16889, 10, -4 }, { 2988, 10, -4 }, { 23574, 10, -4 } }, z { { 17406, 10, -4 }, { -25461, 10, -4 }, { -677, 10, -3 }, { -14493, 10, -4 }, { 5683, 10, -4 }, { 13533, 10, -4 }, { -13305, 10, -4 }, { -1336, 10, -3 }, { 72, 10, -3 }, { -7004, 10, -4 }, { 217, 10, -4 }, { -608, 10, -3 }, { 14239, 10, -4 }, { 6453, 10, -4 }, { -13533, 10, -4 }, { -8291, 10, -4 }, { 17555, 10, -4 }, { -5343, 10, -4 }, { 2871, 10, -4 }, { 15573, 10, -4 }, { -9076, 10, -4 }, { 6073, 10, -4 }, { -1391, 10, -4 }, { 13758, 10, -4 }, { 10026, 10, -4 }, { -23769, 10, -4 }, { -19135, 10, -4 }, { -18478, 10, -4 }, { 5841, 10, -4 }, { 6702, 10, -4 }, { -5902, 10, -4 }, { -4671, 10, -4 }, { 3285, 10, -4 }, { -24456, 10, -4 }, { 20366, 10, -4 }, { 19147, 10, -4 }, { -18159, 10, -4 }, { 27465, 10, -4 }, { 22972, 10, -4 }, { 9233, 10, -4 }, { 1626, 10, -4 }, { 24056, 10, -4 }, { -1791, 10, -3 }, { 9157, 10, -4 }, { -4286, 10, -4 }, { 22609, 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 "0422B21400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 381143, 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 { 45778, 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 18263084482138021923", "10692045 39 18269830913982723522", "11070050 100 18195833794159727275", "121448 382 18411130377328394751", "12549972 3 17986418696663197886", "12596602 18 16732996322644637300", "12633257 1 18335972156221449980", "12788726 201 17757286133499987606", "13004483 165 17758691326846220219", "13103583 49 15357984408529619669", "13955234 65 18048887290828597707", "14178342 30 18189612916537092478", "14468879 13 17416955296118626298", "14565420 104 18269564853653889113", "15142526 21 18272090478849061385", "15878777 1 16960172123828591623", "17913733 40 18338813208357097971", "20567600 254 18342174427961433389", "21033648 29 18335413526746724428", "21049683 118 18200290170405530339", "21120745 212 17469067882166981887", "21401589 2 18131637806796614937", "22950370 63 13118005474492942460", "23559900 14 17462307737388496031", "23845131 108 18336266760849816059", "283562 15 18340477989448098815", "2838139 119 17275101695934708876", "3380486 145 17121125279921261391", "376196 1 17988924427120890612", "394222 165 17986391084239115755", "4073 2 18341326812740544824", "4258327 124 18116997886661571500", "474 4 17988926643387838181", "59755656 520 18410008832048735862", "6009941 240 18342737447541192608", "6328613 192 18202288039664936636", "6371380 46 18340493253846004902", "6679774 75 17459203901873992826", "7288768 16 18343582945158249893", "79837 15 18409453613216152427", "9658208 31 18339663181942299870", "9981440 41 17632007645940598998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48142, 10, -2 }, { 1243, 10, -2 }, { 513, 10, -2 }, { 186, 10, -2 }, { 643, 10, -2 }, { 1376, 10, -2 }, { 9, 10, -2 }, { -1594, 10, -2 }, { -415, 10, -2 }, { -336, 10, -2 }, { -384, 10, -2 }, { 32, 10, -2 }, { 4, 10, -2 }, { 95, 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 { 1029338, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2682, 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, 74, 47, 19, 168, 118, 117, 75, 52, 15, 113, 154, 94, 140, 161, 71, 108, 136, 165, 65, 89, 83, 70, 125, 148, 144, 172, 110, 91, 44, 143, 170, 130, 64, 85, 76, 73, 157, 96, 164, 17, 21, 160, 112, 56, 62, 103, 169, 147, 142, 78, 37, 81, 159, 120, 51, 146, 67, 134, 133, 153, 123, 88, 53, 132, 166, 80, 22, 104, 121, 128, 34, 68, 149, 116, 43, 36, 63, 109, 8, 60, 31, 26, 7, 126, 82, 59, 97, 14, 9, 145, 2, 13, 106, 99, 100, 40, 79, 135, 45, 86, 10, 48, 66, 61, 129, 137, 87, 24, 163, 28, 54, 162, 152, 46, 20, 35, 6, 151, 124, 41, 122, 101, 25, 18, 114, 139, 115, 42, 102, 92, 141, 111, 107, 29, 127, 84, 150, 27, 12, 131, 72, 3, 57, 50, 158, 39, 11, 55, 156, 138, 4, 30, 105, 171, 95, 119, 5, 58, 33, 155, 23, 77, 38, 49, 90, 93, 167, 69, 98, 16, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.19", "10 0.01", "12 -0.15", "13 0.27", "14 0.23", "15 0.54", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.19", "3 -0.73", "33 0.37", "34 0.27", "37 0.15", "38 0.15", "39 0.36", "4 0.03", "40 0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.99", "7 0.48" } }, { 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 { "9", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 6 cation", "1 6 donor", "3 4 5 10 cation", "5 4 5 10 12 14 rings", "6 12 14 16 17 19 20 rings", "6 18 21 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 2 } } }