PC-Compounds ::= { { id { id cid 16745759 }, 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, 62 }, element { br, o, o, o, o, o, o, o, o, o, 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, 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, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 20, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 33, 33, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 21, 12, 28, 17, 22, 51, 23, 52, 20, 28, 32, 35, 34, 36, 34, 13, 16, 18, 17, 20, 24, 22, 23, 37, 15, 17, 18, 19, 21, 19, 25, 38, 39, 21, 40, 41, 42, 43, 44, 45, 46, 26, 27, 30, 47, 31, 48, 29, 33, 49, 50, 32, 53, 32, 54, 34, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 17, bottom 20, below 24, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 1, 10, -2 }, { 3669, 10, -3 }, { 20083, 10, -4 }, { -21877, 10, -4 }, { -3596, 10, -3 }, { 27558, 10, -4 }, { 33495, 10, -4 }, { -78595, 10, -4 }, { 8034, 10, -3 }, { 83456, 10, -4 }, { -20348, 10, -4 }, { 2284, 10, -3 }, { -2881, 10, -3 }, { 1387, 10, -4 }, { -3428, 10, -4 }, { -25244, 10, -4 }, { 15239, 10, -4 }, { -7058, 10, -4 }, { -17552, 10, -4 }, { 19163, 10, -4 }, { 4854, 10, -4 }, { -22708, 10, -4 }, { -29926, 10, -4 }, { 20398, 10, -4 }, { -39107, 10, -4 }, { -42469, 10, -4 }, { -49016, 10, -4 }, { 40786, 10, -4 }, { 55719, 10, -4 }, { -55738, 10, -4 }, { -62285, 10, -4 }, { -65647, 10, -4 }, { 61252, 10, -4 }, { 76246, 10, -4 }, { -88215, 10, -4 }, { 94375, 10, -4 }, { -38923, 10, -4 }, { -3891, 10, -4 }, { -21718, 10, -4 }, { -12717, 10, -4 }, { -29114, 10, -4 }, { -36352, 10, -4 }, { -20306, 10, -4 }, { 9847, 10, -4 }, { 23518, 10, -4 }, { 26251, 10, -4 }, { -34864, 10, -4 }, { -46549, 10, -4 }, { 5777, 10, -3 }, { 60634, 10, -4 }, { -1816, 10, -3 }, { -36715, 10, -4 }, { -58296, 10, -4 }, { -69473, 10, -4 }, { 56532, 10, -4 }, { 58947, 10, -4 }, { -97966, 10, -4 }, { -8894, 10, -3 }, { -86274, 10, -4 }, { 97483, 10, -4 }, { 100031, 10, -4 }, { 96299, 10, -4 } }, y { { -38168, 10, -4 }, { -9287, 10, -4 }, { 11568, 10, -4 }, { 31722, 10, -4 }, { 13001, 10, -4 }, { -29743, 10, -4 }, { 163, 10, -4 }, { -3108, 10, -4 }, { 13066, 10, -4 }, { 4831, 10, -4 }, { 10399, 10, -4 }, { -12133, 10, -4 }, { 22098, 10, -4 }, { -32, 10, -4 }, { -12074, 10, -4 }, { -1149, 10, -4 }, { 903, 10, -4 }, { 10289, 10, -4 }, { -1204, 10, -3 }, { -22042, 10, -4 }, { -22489, 10, -4 }, { 34237, 10, -4 }, { 24378, 10, -4 }, { -18547, 10, -4 }, { -1657, 10, -4 }, { 2664, 10, -4 }, { -6466, 10, -4 }, { -304, 10, -3 }, { -648, 10, -4 }, { 2178, 10, -4 }, { -6953, 10, -4 }, { -2632, 10, -4 }, { 5584, 10, -4 }, { 7596, 10, -4 }, { -8136, 10, -4 }, { 15664, 10, -4 }, { 20753, 10, -4 }, { 19295, 10, -4 }, { -2073, 10, -3 }, { 36782, 10, -4 }, { 43004, 10, -4 }, { 33026, 10, -4 }, { 26219, 10, -4 }, { -21043, 10, -4 }, { -1184, 10, -3 }, { -27752, 10, -4 }, { 644, 10, -3 }, { -9884, 10, -4 }, { 5939, 10, -4 }, { -10281, 10, -4 }, { 39708, 10, -4 }, { 14897, 10, -4 }, { 556, 10, -3 }, { -10801, 10, -4 }, { 15334, 10, -4 }, { -9, 10, -2 }, { -7801, 10, -4 }, { -1785, 10, -4 }, { -18614, 10, -4 }, { 22839, 10, -4 }, { 6342, 10, -4 }, { 1999, 10, -3 } }, z { { -10344, 10, -4 }, { 13512, 10, -4 }, { 17328, 10, -4 }, { -12734, 10, -4 }, { 29336, 10, -4 }, { -1129, 10, -4 }, { -7291, 10, -4 }, { -17805, 10, -4 }, { -21531, 10, -4 }, { -21, 10, -3 }, { 581, 10, -3 }, { 14446, 10, -4 }, { 8221, 10, -4 }, { 8337, 10, -4 }, { 1372, 10, -4 }, { -637, 10, -4 }, { 13614, 10, -4 }, { 10152, 10, -4 }, { -2931, 10, -4 }, { 3543, 10, -4 }, { -1094, 10, -4 }, { 125, 10, -3 }, { 23277, 10, -4 }, { 28096, 10, -4 }, { -5098, 10, -4 }, { -17927, 10, -4 }, { 3462, 10, -4 }, { 1995, 10, -4 }, { 2624, 10, -4 }, { -22197, 10, -4 }, { -807, 10, -4 }, { -13638, 10, -4 }, { -10173, 10, -4 }, { -9697, 10, -4 }, { -8545, 10, -4 }, { -22586, 10, -4 }, { 4274, 10, -4 }, { 1527, 10, -3 }, { -7906, 10, -4 }, { 4914, 10, -4 }, { 2713, 10, -4 }, { 25271, 10, -4 }, { 28153, 10, -4 }, { 29652, 10, -4 }, { 36188, 10, -4 }, { 29195, 10, -4 }, { -24719, 10, -4 }, { 13486, 10, -4 }, { 11141, 10, -4 }, { 4428, 10, -4 }, { -16851, 10, -4 }, { 38843, 10, -4 }, { -32202, 10, -4 }, { 6347, 10, -4 }, { -11853, 10, -4 }, { -18707, 10, -4 }, { -13513, 10, -4 }, { 35, 10, -3 }, { -6017, 10, -4 }, { -14933, 10, -4 }, { -21677, 10, -4 }, { -32441, 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 "00FF851F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1095432, 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 { 71075, 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 17704074014332663073", "10670039 82 18272370850071917832", "10674148 151 16272209691061837538", "11443803 9 18409439311671318146", "11456790 92 9511181902266973767", "12539745 222 12463304591153323475", "12788726 201 18338221671212052987", "13140716 1 17913743245736076939", "13150687 139 18410019845157682046", "13383665 225 18269844125297000805", "13383668 90 16630535032827118941", "13540713 5 18056481634209612259", "13673619 4 15985103028577823267", "13690498 29 17131832045048098337", "13782708 43 15482659195843773262", "13911987 19 18409438186115618727", "14118638 360 18272933783014255318", "14705955 166 13695851628643084150", "14767858 380 18342736316988944934", "14840074 17 17917700298174712943", "15064981 194 18119547659027187228", "15183329 4 18410863166407429284", "15840311 113 17240480300433992870", "17492 54 18409448090135824554", "17899979 19 17822013137576478820", "18603816 31 13038897833372649412", "18643901 69 16702306762637266693", "20105231 36 17632577188933051519", "21049683 271 18336258029597768453", "21267235 1 17704067430886334971", "21641784 216 18338798918816826821", "21792965 326 18187363182244656701", "22122407 14 16515694346705335676", "23576562 1 18194680594981717892", "24771293 8 13551464840052659207", "25269216 80 17775573034862581701", "350125 39 18130219368415008353", "4098825 35 17060070198753484134", "4258327 124 17822295725271082310", "4403749 210 16298961969054645682", "54039377 194 13470696949464780836", "57527293 21 18122068598597818865", "57527306 92 17095238155525154604", "57527358 35 16590810653432211503", "6058803 2 17838338484298495098", "9961470 85 17901108834989301668" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 689, 10, 0 }, { 218, 10, -1 }, { 31, 10, -1 }, { 228, 10, -2 }, { 2278, 10, -2 }, { 37, 10, -2 }, { -49, 10, -2 }, { -63, 10, -1 }, { 1821, 10, -2 }, { -46, 10, -2 }, { -15, 10, -2 }, { 57, 10, -2 }, { -72, 10, -2 }, { -322, 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 { 1459042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3921, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 12, 2, 5, 10, 7, 9, 6, 4, 3, 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 { "42", "1 -0.11", "10 -0.57", "11 -0.57", "12 0.4", "13 0.37", "14 0.01", "16 0.07", "17 0.49", "18 -0.05", "19 -0.15", "2 -0.43", "20 0.49", "21 0.12", "22 0.28", "23 0.28", "25 0.03", "26 -0.15", "27 -0.15", "28 0.66", "29 0.06", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 0.06", "34 0.66", "35 0.28", "36 0.28", "38 0.15", "39 0.15", "4 -0.68", "47 0.15", "48 0.15", "5 -0.68", "51 0.4", "52 0.4", "53 0.15", "54 0.15", "6 -0.57", "7 -0.57", "8 -0.36", "9 -0.43" } }, { 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 { 114, 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 { "14", "1 1 hydrophobe", "1 10 acceptor", "1 11 cation", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 11 14 15 16 18 19 rings", "6 12 14 15 17 20 21 rings", "6 25 26 27 30 31 32 rings" } } }, count { heavy-atom 36, 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 } } }