PC-Compounds ::= { { id { id cid 56667772 }, 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 }, element { cl, cl, cl, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 19, 20, 26, 19, 20, 15, 29, 45, 29, 9, 15, 33, 10, 14, 30, 17, 18, 12, 13, 19, 15, 20, 16, 31, 32, 34, 35, 36, 24, 25, 21, 37, 22, 38, 23, 39, 23, 40, 29, 26, 41, 27, 42, 28, 28, 43, 44 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 14, below 30, 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 }, conformers { { x { { -53586, 10, -4 }, { -32922, 10, -4 }, { -1227, 10, -4 }, { -48224, 10, -4 }, { -16911, 10, -4 }, { 58945, 10, -4 }, { 57549, 10, -4 }, { -6102, 10, -4 }, { 5892, 10, -4 }, { 18145, 10, -4 }, { -33349, 10, -4 }, { -2822, 10, -3 }, { -2759, 10, -3 }, { 6814, 10, -4 }, { -16564, 10, -4 }, { -14561, 10, -4 }, { 22269, 10, -4 }, { 25478, 10, -4 }, { -4423, 10, -3 }, { -35378, 10, -4 }, { 33727, 10, -4 }, { 36936, 10, -4 }, { 4106, 10, -3 }, { -13957, 10, -4 }, { -3189, 10, -4 }, { -1983, 10, -4 }, { 8785, 10, -4 }, { 9389, 10, -4 }, { 53003, 10, -4 }, { 4737, 10, -4 }, { -3459, 10, -3 }, { -26126, 10, -4 }, { -6714, 10, -4 }, { 724, 10, -3 }, { 15725, 10, -4 }, { -1983, 10, -4 }, { 16666, 10, -4 }, { 22391, 10, -4 }, { 36765, 10, -4 }, { 42337, 10, -4 }, { -22791, 10, -4 }, { -3498, 10, -4 }, { 17642, 10, -4 }, { 18794, 10, -4 }, { 66983, 10, -4 } }, y { { 20363, 10, -4 }, { -3207, 10, -3 }, { 41153, 10, -4 }, { -6758, 10, -4 }, { -18105, 10, -4 }, { 9018, 10, -4 }, { 7502, 10, -4 }, { -19965, 10, -4 }, { -26408, 10, -4 }, { -18306, 10, -4 }, { 2888, 10, -4 }, { -10101, 10, -4 }, { 12001, 10, -4 }, { -40715, 10, -4 }, { -1635, 10, -3 }, { 18575, 10, -4 }, { -15897, 10, -4 }, { -13139, 10, -4 }, { 5975, 10, -4 }, { -16447, 10, -4 }, { -8322, 10, -4 }, { -5564, 10, -4 }, { -3154, 10, -4 }, { 25985, 10, -4 }, { 17197, 10, -4 }, { 32018, 10, -4 }, { 23231, 10, -4 }, { 30641, 10, -4 }, { 4754, 10, -4 }, { -27506, 10, -4 }, { 20011, 10, -4 }, { 6436, 10, -4 }, { -18061, 10, -4 }, { -40859, 10, -4 }, { -45827, 10, -4 }, { -46537, 10, -4 }, { -19792, 10, -4 }, { -14903, 10, -4 }, { -6545, 10, -4 }, { -172, 10, -3 }, { 27182, 10, -4 }, { 11438, 10, -4 }, { 22149, 10, -4 }, { 35271, 10, -4 }, { 14341, 10, -4 } }, z { { -4124, 10, -4 }, { -15592, 10, -4 }, { -20331, 10, -4 }, { -14752, 10, -4 }, { 19934, 10, -4 }, { 6113, 10, -4 }, { -16524, 10, -4 }, { -486, 10, -4 }, { 4589, 10, -4 }, { 2002, 10, -4 }, { 3842, 10, -4 }, { 1017, 10, -4 }, { 14057, 10, -4 }, { -919, 10, -4 }, { 7783, 10, -4 }, { 9878, 10, -4 }, { -11105, 10, -4 }, { 12683, 10, -4 }, { -4021, 10, -4 }, { -8895, 10, -4 }, { -13528, 10, -4 }, { 10258, 10, -4 }, { -2847, 10, -4 }, { -1924, 10, -4 }, { 17839, 10, -4 }, { -5766, 10, -4 }, { 13996, 10, -4 }, { 2194, 10, -4 }, { -537, 10, -3 }, { 15447, 10, -4 }, { 16739, 10, -4 }, { 23405, 10, -4 }, { -10451, 10, -4 }, { -11867, 10, -4 }, { 2883, 10, -4 }, { 2047, 10, -4 }, { -19561, 10, -4 }, { 22952, 10, -4 }, { -23811, 10, -4 }, { 18865, 10, -4 }, { -8137, 10, -4 }, { 27048, 10, -4 }, { 20187, 10, -4 }, { -68, 10, -3 }, { 4302, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0360AE7C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 666005, 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 { 40654, 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 { "10032420 55 18260535702731965136", "10498660 4 18341054034038997330", "10670039 82 18337121086058782430", "10871710 139 18410581664605762885", "11513181 2 17557421291333750852", "12422481 6 17909526692022211880", "12553582 1 18336837402667281641", "12788726 201 18338235947140616664", "13402501 40 18342453764234159336", "13761468 95 15601784331614948406", "14790565 3 17550108061609706593", "14840074 17 18336561412453731745", "14931854 50 18413385419525598263", "15210252 30 18260832579044453468", "161222 10 18127718004656589412", "17357779 13 18201717379395022618", "17492 54 18334012795833978240", "19319366 153 17969776385665222859", "20642791 178 18262248823315112789", "20715895 44 17391340819956764421", "20775438 99 16835130198024430047", "20905425 154 17767685323371032015", "21304303 64 18186807963447995797", "21403212 168 10809609416960510199", "21857420 4 14899677429181289790", "22113638 7 18337110184566569884", "23559900 14 17988067993652915313", "35225 105 17691132530487522957", "4280585 95 18335690689670929208", "463206 1 18268994348547252917", "465052 167 11671485846918861191", "469060 322 18334581239040073368", "484989 97 18047471420463393903", "6036956 94 18115040696056517396", "9981440 41 18334297556524753962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58368, 10, -2 }, { 1027, 10, -2 }, { 484, 10, -2 }, { 172, 10, -2 }, { 621, 10, -2 }, { 85, 10, -2 }, { -8, 10, -2 }, { 34, 10, -2 }, { -354, 10, -2 }, { -143, 10, -2 }, { -129, 10, -2 }, { 2, 10, -2 }, { 46, 10, -2 }, { -83, 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 { 1219709, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3329, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 39, 100, 156, 81, 54, 180, 74, 86, 44, 119, 110, 70, 96, 175, 95, 60, 112, 129, 141, 178, 50, 65, 149, 107, 40, 22, 48, 27, 108, 49, 176, 168, 161, 82, 113, 21, 97, 132, 71, 83, 91, 29, 56, 120, 158, 66, 57, 76, 111, 116, 146, 17, 5, 179, 33, 31, 15, 135, 36, 38, 160, 163, 45, 11, 171, 103, 151, 9, 128, 144, 68, 52, 117, 79, 26, 7, 127, 148, 125, 72, 78, 106, 30, 16, 115, 167, 121, 139, 88, 154, 138, 77, 130, 84, 134, 64, 24, 102, 157, 164, 10, 152, 114, 35, 18, 131, 153, 41, 20, 3, 53, 174, 122, 155, 90, 58, 181, 28, 162, 13, 173, 165, 123, 98, 23, 177, 137, 87, 92, 133, 69, 124, 182, 34, 101, 172, 63, 19, 6, 99, 147, 59, 150, 105, 43, 143, 159, 47, 145, 37, 169, 89, 109, 62, 14, 94, 118, 73, 166, 55, 142, 126, 85, 170, 1, 25, 32, 46, 12, 67, 42, 51, 136, 4, 183, 80, 93, 61, 8, 75, 140, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.12", "10 -0.14", "11 -0.18", "12 -0.09", "13 0.32", "15 0.72", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.12", "20 0.16", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 -0.15", "29 0.63", "3 -0.18", "33 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.08", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.5", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.73", "9 0.44" } }, { 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 { 7, 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 { "8", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 6 7 29 anion", "5 4 11 12 19 20 rings", "6 10 17 18 21 22 23 rings", "6 16 24 25 26 27 28 rings" } } }, count { heavy-atom 29, 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 } } }