PC-Compound ::= { id { id cid 6673637 }, 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, 63, 64, 65, 66, 67, 68, 69 }, element { s, s, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 29, 29, 31, 31, 31, 31, 32, 32, 32, 34, 34, 34, 35, 35, 35, 36, 38, 38, 38 }, aid2 { 17, 30, 30, 36, 13, 15, 14, 15, 29, 65, 33, 37, 69, 37, 28, 33, 56, 11, 30, 36, 13, 14, 39, 40, 16, 41, 17, 42, 18, 43, 19, 20, 44, 45, 21, 22, 23, 46, 24, 47, 26, 48, 27, 49, 25, 50, 25, 51, 29, 28, 52, 28, 53, 54, 55, 32, 33, 57, 58, 34, 59, 60, 35, 61, 62, 37, 63, 64, 38, 66, 67, 68 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 12, bottom 16, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 17, bottom 12, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 18, bottom 4, below 43, parity counterclockwise, 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, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -34322, 10, -4 }, { -39282, 10, -4 }, { -2002, 10, -3 }, { -21289, 10, -4 }, { -57222, 10, -4 }, { 45324, 10, -4 }, { 11995, 10, -3 }, { 115143, 10, -4 }, { 41041, 10, -4 }, { -48923, 10, -4 }, { -53398, 10, -4 }, { -40589, 10, -4 }, { -3428, 10, -3 }, { -35591, 10, -4 }, { -15956, 10, -4 }, { -38019, 10, -4 }, { -40484, 10, -4 }, { -906, 10, -4 }, { -30153, 10, -4 }, { -49337, 10, -4 }, { 5516, 10, -4 }, { 6589, 10, -4 }, { -33602, 10, -4 }, { -52786, 10, -4 }, { -44918, 10, -4 }, { 1943, 10, -3 }, { 20503, 10, -4 }, { 26923, 10, -4 }, { -48609, 10, -4 }, { -4146, 10, -3 }, { 63744, 10, -4 }, { 72933, 10, -4 }, { 4902, 10, -3 }, { 87783, 10, -4 }, { 9697, 10, -3 }, { -49095, 10, -4 }, { 111432, 10, -4 }, { -52059, 10, -4 }, { -37561, 10, -4 }, { -51533, 10, -4 }, { -37568, 10, -4 }, { -39055, 10, -4 }, { -19206, 10, -4 }, { -51433, 10, -4 }, { -36762, 10, -4 }, { -21363, 10, -4 }, { -55558, 10, -4 }, { -216, 10, -4 }, { 173, 10, -3 }, { -2742, 10, -3 }, { -6164, 10, -3 }, { 2367, 10, -3 }, { 26225, 10, -4 }, { -53755, 10, -4 }, { -39711, 10, -4 }, { 45743, 10, -4 }, { 66181, 10, -4 }, { 65239, 10, -4 }, { 71138, 10, -4 }, { 70359, 10, -4 }, { 90263, 10, -4 }, { 89596, 10, -4 }, { 95382, 10, -4 }, { 9491, 10, -3 }, { -59404, 10, -4 }, { -57339, 10, -4 }, { -42866, 10, -4 }, { -58422, 10, -4 }, { 129331, 10, -4 } }, y { { 35276, 10, -4 }, { 64275, 10, -4 }, { -15798, 10, -4 }, { 8013, 10, -4 }, { -64053, 10, -4 }, { -919, 10, -4 }, { 1295, 10, -4 }, { 247, 10, -3 }, { -461, 10, -4 }, { 44066, 10, -4 }, { 55197, 10, -4 }, { -5048, 10, -4 }, { -17152, 10, -4 }, { 7882, 10, -4 }, { -3461, 10, -4 }, { -30117, 10, -4 }, { 20152, 10, -4 }, { -2674, 10, -4 }, { -35038, 10, -4 }, { -37156, 10, -4 }, { -2669, 10, -4 }, { -1947, 10, -4 }, { -46998, 10, -4 }, { -49115, 10, -4 }, { -54036, 10, -4 }, { -1934, 10, -4 }, { -1213, 10, -4 }, { -1206, 10, -4 }, { -66818, 10, -4 }, { 47395, 10, -4 }, { 556, 10, -4 }, { 717, 10, -4 }, { -344, 10, -4 }, { 144, 10, -3 }, { 1282, 10, -4 }, { 66375, 10, -4 }, { 1798, 10, -4 }, { 79967, 10, -4 }, { -5075, 10, -4 }, { -5586, 10, -4 }, { -17606, 10, -4 }, { 8317, 10, -4 }, { -3341, 10, -4 }, { 20308, 10, -4 }, { 19917, 10, -4 }, { -29676, 10, -4 }, { -3341, 10, -3 }, { -3234, 10, -4 }, { -1941, 10, -4 }, { -50705, 10, -4 }, { -54495, 10, -4 }, { -1975, 10, -4 }, { -65, 10, -3 }, { -73575, 10, -4 }, { -72027, 10, -4 }, { 51, 10, -4 }, { -803, 10, -3 }, { 968, 10, -3 }, { -8292, 10, -4 }, { 9259, 10, -4 }, { -7003, 10, -4 }, { 10544, 10, -4 }, { -7896, 10, -4 }, { 9945, 10, -4 }, { -72583, 10, -4 }, { 85846, 10, -4 }, { 85243, 10, -4 }, { 79512, 10, -4 }, { 1573, 10, -4 } }, z { { 9966, 10, -4 }, { 142, 10, -3 }, { 10231, 10, -4 }, { 9556, 10, -4 }, { -26946, 10, -4 }, { -9476, 10, -4 }, { -21093, 10, -4 }, { 1095, 10, -4 }, { 13611, 10, -4 }, { -11042, 10, -4 }, { -17942, 10, -4 }, { 3181, 10, -4 }, { 10181, 10, -4 }, { 9666, 10, -4 }, { 1624, 10, -3 }, { 3361, 10, -4 }, { 2119, 10, -4 }, { 15538, 10, -4 }, { -7053, 10, -4 }, { 7481, 10, -4 }, { 3156, 10, -4 }, { 27281, 10, -4 }, { -13348, 10, -4 }, { 1186, 10, -4 }, { -9229, 10, -4 }, { 2515, 10, -4 }, { 26641, 10, -4 }, { 14257, 10, -4 }, { -15969, 10, -4 }, { -729, 10, -4 }, { 5996, 10, -4 }, { -621, 10, -3 }, { 2205, 10, -4 }, { -2596, 10, -4 }, { -14767, 10, -4 }, { -12491, 10, -4 }, { -1055, 10, -3 }, { -17442, 10, -4 }, { -7379, 10, -4 }, { 3492, 10, -4 }, { 20651, 10, -4 }, { 20084, 10, -4 }, { 26731, 10, -4 }, { 1909, 10, -4 }, { -8187, 10, -4 }, { -10527, 10, -4 }, { 15566, 10, -4 }, { -6064, 10, -4 }, { 37001, 10, -4 }, { -21481, 10, -4 }, { 4469, 10, -4 }, { -7426, 10, -4 }, { 35866, 10, -4 }, { -9048, 10, -4 }, { -19675, 10, -4 }, { 22624, 10, -4 }, { 12368, 10, -4 }, { 11891, 10, -4 }, { -12216, 10, -4 }, { -126, 10, -2 }, { 3965, 10, -4 }, { 3262, 10, -4 }, { -20528, 10, -4 }, { -21141, 10, -4 }, { -31072, 10, -4 }, { -9866, 10, -4 }, { -20185, 10, -4 }, { -2634, 10, -3 }, { -18238, 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 "0065D4E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 769365, 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 { 82789, 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 { "12522641 68 18266173920907266885", "13690498 29 18341894146727246459", "13757389 114 18409444766089794889", "15152005 1 17412180237274526302", "15198563 99 18339068411203501063", "15324884 4 17487871566811422489", "15419008 91 18131338723546527528", "15461852 350 18341343279735055538", "16989713 51 18343021142151468406", "16992828 155 17604705539351724997", "20505436 4 18041842779789733025", "23523766 6 17695061494352732531", "24771750 20 17907856198803989179", "4353968 344 18410577323053554174", "44280117 145 18411423942933202140", "44802255 64 18340210678903596057", "44880568 143 18409173217110059592", "6058803 2 17897702328384588979", "6376802 90 18269563758047098190", "6700243 42 17842592722398508781" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73956, 10, -2 }, { 2882, 10, -2 }, { 1249, 10, -2 }, { 214, 10, -2 }, { 1397, 10, -1 }, { 1036, 10, -2 }, { 15, 10, -2 }, { 562, 10, -2 }, { -1967, 10, -2 }, { -5322, 10, -2 }, { -1158, 10, -2 }, { 0, 10, 0 }, { -5, 10, -1 }, { -18, 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 { 153083, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 422, 10, 0 } } } } }, 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, 20, 29, 23, 18, 14, 17, 25, 7, 26, 28, 27, 31, 16, 32, 24, 4, 21, 19, 13, 10, 30, 8, 6, 11, 3, 5, 2, 15, 22, 12, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "46", "1 -0.29", "10 -0.34", "11 -0.34", "13 0.42", "14 0.28", "15 0.7", "16 -0.14", "17 0.23", "18 -0.14", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.12", "29 0.42", "3 -0.56", "30 0.43", "31 0.06", "33 0.57", "35 0.06", "36 0.2", "37 0.66", "38 0.18", "4 -0.56", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "56 0.37", "6 -0.57", "65 0.4", "69 0.5", "7 -0.65", "8 -0.57", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 142, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "16", "1 10 acceptor", "1 11 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 7 8 37 anion", "4 31 32 34 35 hydrophobe", "5 2 10 11 30 36 rings", "6 16 19 20 23 24 25 rings", "6 18 21 22 26 27 28 rings", "6 3 4 12 13 14 15 rings" } } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }