PC-Compounds ::= { { id { id cid 1039108 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 35, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 15, 28, 38, 34, 63, 34, 6, 9, 15, 12, 8, 14, 20, 13, 10, 11, 39, 12, 40, 41, 13, 14, 16, 18, 42, 17, 21, 22, 19, 43, 44, 24, 25, 23, 45, 46, 29, 30, 26, 47, 27, 48, 34, 49, 50, 31, 51, 32, 52, 28, 53, 28, 54, 35, 55, 36, 56, 33, 57, 33, 58, 59, 37, 60, 37, 61, 62, 64, 65, 66 }, order { double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 10, bottom 11, below 39, parity clockwise, 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 }, conformers { { x { { -14068, 10, -4 }, { 66158, 10, -4 }, { 26868, 10, -4 }, { 5655, 10, -4 }, { 2221, 10, -4 }, { 15032, 10, -4 }, { -37355, 10, -4 }, { -28294, 10, -4 }, { -4964, 10, -4 }, { 5947, 10, -4 }, { -16134, 10, -4 }, { 1731, 10, -3 }, { -15436, 10, -4 }, { -29867, 10, -4 }, { -2787, 10, -4 }, { 30147, 10, -4 }, { 6608, 10, -4 }, { -4269, 10, -4 }, { -1, 10, -4 }, { -50997, 10, -4 }, { 31985, 10, -4 }, { 40411, 10, -4 }, { 8979, 10, -4 }, { 62, 10, -4 }, { 2275, 10, -4 }, { 44087, 10, -4 }, { 52513, 10, -4 }, { 54351, 10, -4 }, { -59446, 10, -4 }, { -56318, 10, -4 }, { 10936, 10, -4 }, { 13149, 10, -4 }, { 17479, 10, -4 }, { 13375, 10, -4 }, { -73214, 10, -4 }, { -70087, 10, -4 }, { -78534, 10, -4 }, { 76224, 10, -4 }, { -9183, 10, -4 }, { 3436, 10, -4 }, { 8728, 10, -4 }, { -34256, 10, -4 }, { 9368, 10, -4 }, { 15683, 10, -4 }, { -9089, 10, -4 }, { -3244, 10, -4 }, { 24246, 10, -4 }, { 39213, 10, -4 }, { 17817, 10, -4 }, { 3761, 10, -4 }, { -4919, 10, -4 }, { -981, 10, -4 }, { 45467, 10, -4 }, { 60057, 10, -4 }, { -55751, 10, -4 }, { -50025, 10, -4 }, { 14318, 10, -4 }, { 18256, 10, -4 }, { 25957, 10, -4 }, { -79798, 10, -4 }, { -74235, 10, -4 }, { -89254, 10, -4 }, { 29605, 10, -4 }, { 79469, 10, -4 }, { 73023, 10, -4 }, { 84925, 10, -4 } }, y { { 25797, 10, -4 }, { -30924, 10, -4 }, { 56803, 10, -4 }, { 55453, 10, -4 }, { 986, 10, -3 }, { 7157, 10, -4 }, { -9581, 10, -4 }, { -11293, 10, -4 }, { -2006, 10, -4 }, { -12576, 10, -4 }, { -558, 10, -3 }, { -5336, 10, -4 }, { -9018, 10, -4 }, { -6092, 10, -4 }, { 22744, 10, -4 }, { -12058, 10, -4 }, { 33292, 10, -4 }, { -10301, 10, -4 }, { 46988, 10, -4 }, { -11265, 10, -4 }, { -25438, 10, -4 }, { -5017, 10, -4 }, { 58397, 10, -4 }, { 706, 10, -4 }, { -22557, 10, -4 }, { -31778, 10, -4 }, { -11357, 10, -4 }, { -24739, 10, -4 }, { -92, 10, -2 }, { -15065, 10, -4 }, { -541, 10, -4 }, { -23803, 10, -4 }, { -12794, 10, -4 }, { 56716, 10, -4 }, { -10931, 10, -4 }, { -16797, 10, -4 }, { -14729, 10, -4 }, { -23139, 10, -4 }, { 204, 10, -4 }, { -22092, 10, -4 }, { -14312, 10, -4 }, { -3957, 10, -4 }, { 30642, 10, -4 }, { 33391, 10, -4 }, { 46811, 10, -4 }, { 49266, 10, -4 }, { -31222, 10, -4 }, { 5407, 10, -4 }, { 59032, 10, -4 }, { 67997, 10, -4 }, { 10335, 10, -4 }, { -31247, 10, -4 }, { -422, 10, -2 }, { -5306, 10, -4 }, { -6244, 10, -4 }, { -16763, 10, -4 }, { 8034, 10, -4 }, { -33339, 10, -4 }, { -13762, 10, -4 }, { -9325, 10, -4 }, { -19757, 10, -4 }, { -16078, 10, -4 }, { 55714, 10, -4 }, { -14763, 10, -4 }, { -19879, 10, -4 }, { -29634, 10, -4 } }, z { { -17722, 10, -4 }, { -1483, 10, -4 }, { 11567, 10, -4 }, { 19614, 10, -4 }, { -13958, 10, -4 }, { -10111, 10, -4 }, { -172, 10, -3 }, { 8056, 10, -4 }, { -18654, 10, -4 }, { -19619, 10, -4 }, { -9166, 10, -4 }, { -12825, 10, -4 }, { 4114, 10, -4 }, { -12217, 10, -4 }, { -13833, 10, -4 }, { -9846, 10, -4 }, { -8517, 10, -4 }, { 12996, 10, -4 }, { -888, 10, -3 }, { -305, 10, -4 }, { -13331, 10, -4 }, { -3549, 10, -4 }, { -4131, 10, -4 }, { 20391, 10, -4 }, { 1425, 10, -3 }, { -10522, 10, -4 }, { -738, 10, -4 }, { -4224, 10, -4 }, { -11211, 10, -4 }, { 12017, 10, -4 }, { 29037, 10, -4 }, { 22898, 10, -4 }, { 30291, 10, -4 }, { 10197, 10, -4 }, { -9795, 10, -4 }, { 13433, 10, -4 }, { 2525, 10, -4 }, { 4971, 10, -4 }, { -28535, 10, -4 }, { -14903, 10, -4 }, { -30074, 10, -4 }, { -21876, 10, -4 }, { 175, 10, -3 }, { -14659, 10, -4 }, { -2722, 10, -4 }, { -19116, 10, -4 }, { -18279, 10, -4 }, { -719, 10, -4 }, { -10588, 10, -4 }, { -4916, 10, -4 }, { 1952, 10, -3 }, { 8584, 10, -4 }, { -13267, 10, -4 }, { 4175, 10, -4 }, { -20983, 10, -4 }, { 20717, 10, -4 }, { 34779, 10, -4 }, { 23863, 10, -4 }, { 37009, 10, -4 }, { -18283, 10, -4 }, { 23024, 10, -4 }, { 3628, 10, -4 }, { 20924, 10, -4 }, { -1296, 10, -4 }, { 14926, 10, -4 }, { 638, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000FDB0400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1132585, 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 { 6096, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11115154 58 18335141939290455337", "11297750 10 18260821605725331429", "11445158 3 16988265517991177404", "11607047 403 17329161667515840227", "12741549 16 18131347475544761609", "12788726 201 17976804398837210428", "14395042 70 18198636620992696753", "14400156 96 17987224711542292337", "14955137 171 18261396676091940963", "19311894 1 17759523262569883974", "23559900 14 18336548326363640035", "3633792 109 16226055470462823270", "376196 1 17688033428479944789", "4408954 87 17193219777204907529", "508180 173 18113620058856551417", "513532 50 18188483709193909747", "6004065 56 18335989760706671422", "6086070 43 18261945277202769861", "6376802 137 18262807263605256848", "9981440 41 17402897120834833593" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73862, 10, -2 }, { 1484, 10, -2 }, { 679, 10, -2 }, { 242, 10, -2 }, { 1614, 10, -2 }, { 1955, 10, -2 }, { -148, 10, -2 }, { -2031, 10, -2 }, { 65, 10, -2 }, { -782, 10, -2 }, { -175, 10, -2 }, { -47, 10, -2 }, { -15, 10, -2 }, { 168, 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 { 1616336, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4008, 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, 24, 15, 8, 4, 21, 5, 11, 16, 6, 23, 22, 25, 20, 12, 19, 13, 7, 9, 10, 2, 17, 3, 14, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.57", "10 0.06", "11 -0.18", "12 0.3", "13 0.23", "14 -0.3", "15 0.57", "16 0.09", "17 0.06", "18 0.05", "2 -0.36", "20 -0.02", "21 -0.15", "22 -0.15", "23 0.06", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.66", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.28", "4 -0.57", "42 0.15", "47 0.15", "48 0.15", "5 -0.3", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.51", "60 0.15", "61 0.15", "62 0.15", "63 0.5", "7 0.59", "8 -0.71", "9 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 { 106, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 acceptor", "3 3 4 34 anion", "5 5 6 9 10 12 rings", "5 7 8 11 13 14 rings", "6 16 21 22 26 27 28 rings", "6 18 24 25 31 32 33 rings", "6 20 29 30 35 36 37 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }