PC-Compounds ::= { { id { id cid 56460684 }, 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 }, element { cl, f, o, o, n, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 18, 19, 26, 29, 27, 30, 10, 11, 14, 12, 13, 15, 15, 17, 15, 21, 21, 46, 47, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 16, 39, 40, 18, 19, 20, 22, 24, 25, 21, 23, 26, 41, 27, 42, 28, 43, 28, 44, 27, 45, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -56198, 10, -4 }, { -53199, 10, -4 }, { 57396, 10, -4 }, { 71681, 10, -4 }, { -32034, 10, -4 }, { -348, 10, -3 }, { 16502, 10, -4 }, { 16422, 10, -4 }, { 36574, 10, -4 }, { -24657, 10, -4 }, { -24769, 10, -4 }, { -10699, 10, -4 }, { -10822, 10, -4 }, { -45534, 10, -4 }, { 10483, 10, -4 }, { -54841, 10, -4 }, { 29919, 10, -4 }, { -6009, 10, -3 }, { -58188, 10, -4 }, { 37262, 10, -4 }, { 29851, 10, -4 }, { 36989, 10, -4 }, { 51288, 10, -4 }, { -68688, 10, -4 }, { -66787, 10, -4 }, { 50937, 10, -4 }, { 58098, 10, -4 }, { -72038, 10, -4 }, { 59645, 10, -4 }, { 78976, 10, -4 }, { -29849, 10, -4 }, { -2374, 10, -3 }, { -23906, 10, -4 }, { -30203, 10, -4 }, { -5447, 10, -4 }, { -11428, 10, -4 }, { -11586, 10, -4 }, { -5736, 10, -4 }, { -49845, 10, -4 }, { -4542, 10, -3 }, { 31547, 10, -4 }, { 57132, 10, -4 }, { -72866, 10, -4 }, { -6939, 10, -3 }, { -78732, 10, -4 }, { 45479, 10, -4 }, { 3062, 10, -3 }, { 6493, 10, -3 }, { 65835, 10, -4 }, { 50127, 10, -4 }, { 76783, 10, -4 }, { 76581, 10, -4 }, { 8965, 10, -3 } }, y { { -12917, 10, -4 }, { 11359, 10, -4 }, { 27199, 10, -4 }, { 3415, 10, -4 }, { -883, 10, -3 }, { -9153, 10, -4 }, { 2895, 10, -4 }, { -21197, 10, -4 }, { -33238, 10, -4 }, { 1496, 10, -4 }, { -21572, 10, -4 }, { 3583, 10, -4 }, { -20251, 10, -4 }, { -10349, 10, -4 }, { -9172, 10, -4 }, { 35, 10, -3 }, { 2947, 10, -4 }, { -71, 10, -4 }, { 10851, 10, -4 }, { -9002, 10, -4 }, { -20782, 10, -4 }, { 14944, 10, -4 }, { -8826, 10, -4 }, { 10009, 10, -4 }, { 2093, 10, -3 }, { 15204, 10, -4 }, { 3306, 10, -4 }, { 20508, 10, -4 }, { 33184, 10, -4 }, { 3181, 10, -4 }, { 1113, 10, -3 }, { -1202, 10, -4 }, { -2502, 10, -3 }, { -293, 10, -2 }, { 10733, 10, -4 }, { 8012, 10, -4 }, { -18503, 10, -4 }, { -29858, 10, -4 }, { -20059, 10, -4 }, { -10625, 10, -4 }, { 2436, 10, -3 }, { -17961, 10, -4 }, { 9827, 10, -4 }, { 29104, 10, -4 }, { 28356, 10, -4 }, { -34193, 10, -4 }, { -4144, 10, -3 }, { 42632, 10, -4 }, { 2669, 10, -3 }, { 35267, 10, -4 }, { -5972, 10, -4 }, { 11965, 10, -4 }, { 3367, 10, -4 } }, z { { 21805, 10, -4 }, { -22947, 10, -4 }, { 886, 10, -4 }, { 2342, 10, -4 }, { -1609, 10, -4 }, { -229, 10, -3 }, { -1236, 10, -4 }, { -705, 10, -4 }, { 879, 10, -4 }, { -8988, 10, -4 }, { -2243, 10, -4 }, { -3062, 10, -4 }, { 3917, 10, -4 }, { -7024, 10, -4 }, { -136, 10, -3 }, { -1964, 10, -4 }, { -363, 10, -4 }, { 10953, 10, -4 }, { -10515, 10, -4 }, { 382, 10, -4 }, { 16, 10, -3 }, { -168, 10, -4 }, { 1292, 10, -4 }, { 15319, 10, -4 }, { -6148, 10, -4 }, { 736, 10, -4 }, { 1467, 10, -4 }, { 6767, 10, -4 }, { 13635, 10, -4 }, { -9918, 10, -4 }, { -8506, 10, -4 }, { -19598, 10, -4 }, { -12637, 10, -4 }, { 333, 10, -3 }, { -9513, 10, -4 }, { 6953, 10, -4 }, { 14726, 10, -4 }, { 2494, 10, -4 }, { -422, 10, -3 }, { -1801, 10, -3 }, { -741, 10, -4 }, { 197, 10, -3 }, { 25353, 10, -4 }, { -12807, 10, -4 }, { 10165, 10, -4 }, { -3837, 10, -4 }, { 956, 10, -4 }, { 12099, 10, -4 }, { 19905, 10, -4 }, { 18624, 10, -4 }, { -15507, 10, -4 }, { -15994, 10, -4 }, { -7555, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035D858C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1193379, 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 { 45707, 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 { "10 15 17967253083582399435", "10066227 112 18412261723069119421", "10411042 1 17834956374749931622", "10554248 39 17489872600606430246", "10835480 77 18410004442644913117", "10906281 52 17775294841784112975", "10930396 42 17022624166355771645", "11007060 377 18338233877504463139", "11456790 92 18334570236267558040", "12539765 74 18272379711211689134", "12788726 201 17346323644129075915", "13690498 29 16915084365120530367", "14394314 77 18343308042162920089", "14933364 13 18408605851117121149", "15021287 119 15285645421541092879", "15183329 4 18343579633770132625", "15276724 80 18341609261915917029", "15320294 125 13768220410926765475", "15348495 7 18113344111312606451", "15400415 2 18410852204807345302", "15475509 35 16444179825786639410", "1577012 14 18202279170177006207", "15840311 113 18338522920434666701", "19958102 18 12319734757140434941", "20281389 69 18409165541142957009", "21033648 29 18260261979738115921", "21033650 10 14548750473879928891", "21130935 74 18408320008059295122", "22122407 14 18130516296309633801", "23081809 10 17632004274554750023", "23559900 14 18340480153615002976", "24771293 8 18265888245943430548", "255183 451 17628926630246378422", "2748736 6 18342728641808735489", "2838139 119 18202560691955355869", "328310 630 18131072653846983713", "397830 11 18187655712777663067", "4073 2 18040722480151732091", "4093350 32 17703512104178559438", "4169191 19 18412261744380555725", "4340502 62 17240483594009238194", "465052 167 10809338928150972514", "4938544 92 14996551860426728943", "5104073 3 18186797002269424723", "5364581 5 17750527341783704821", "6086070 43 17346592010865845747", "6328613 192 18202282515698119153", "6608658 132 16343709786086980707", "7226269 152 18273497858433815825" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57534, 10, -2 }, { 2364, 10, -2 }, { 29, 10, -1 }, { 126, 10, -2 }, { 137, 10, -2 }, { 31, 10, -2 }, { -16, 10, -2 }, { 1457, 10, -2 }, { -243, 10, -2 }, { -252, 10, -2 }, { -6, 10, -1 }, { 238, 10, -2 }, { 31, 10, -2 }, { 161, 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 { 1239842, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3196, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 95, 72, 107, 132, 78, 128, 112, 123, 121, 22, 66, 86, 92, 10, 98, 129, 142, 43, 47, 96, 61, 50, 55, 140, 70, 130, 106, 114, 118, 124, 99, 53, 8, 7, 110, 57, 19, 44, 15, 87, 84, 42, 74, 26, 101, 35, 67, 56, 76, 133, 100, 25, 16, 122, 138, 125, 48, 49, 83, 115, 77, 71, 108, 97, 139, 38, 12, 23, 63, 46, 90, 68, 102, 104, 117, 29, 33, 51, 28, 75, 60, 14, 81, 131, 105, 39, 37, 20, 3, 113, 30, 73, 17, 64, 24, 11, 91, 80, 141, 36, 116, 54, 40, 119, 89, 88, 13, 34, 93, 136, 85, 52, 58, 94, 6, 135, 18, 32, 79, 120, 103, 45, 4, 21, 65, 41, 126, 5, 134, 59, 111, 82, 109, 2, 62, 137, 27, 69, 31, 9, 127 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "10 0.27", "11 0.27", "12 0.37", "13 0.37", "14 0.41", "15 0.72", "16 -0.14", "17 0.31", "18 0.18", "19 0.19", "2 -0.19", "21 0.41", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "47 0.4", "5 -0.81", "6 -0.84", "7 -0.62", "8 -0.62", "9 -0.9" } }, { 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 { 62, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 9 donor", "4 6 7 8 15 cation", "6 16 18 19 24 25 28 rings", "6 17 20 22 23 26 27 rings", "6 5 6 10 11 12 13 rings", "6 7 8 15 17 20 21 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }