PC-Compounds ::= { { id { id cid 197690 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 15, 16, 16, 17, 18, 18, 18, 20, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 12, 14, 7, 31, 19, 20, 19, 14, 17, 15, 32, 33, 9, 11, 24, 10, 12, 13, 10, 27, 28, 25, 26, 12, 29, 30, 14, 15, 16, 17, 19, 18, 34, 35, 36, 21, 37, 38, 22, 23, 39, 40, 41 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, triple, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 9, bottom 11, 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 }, conformers { { x { { -30226, 10, -4 }, { -45798, 10, -4 }, { 31929, 10, -4 }, { 28469, 10, -4 }, { -4883, 10, -4 }, { 3986, 10, -4 }, { -49878, 10, -4 }, { -24493, 10, -4 }, { -41177, 10, -4 }, { -26329, 10, -4 }, { -48997, 10, -4 }, { -34888, 10, -4 }, { -12272, 10, -4 }, { -14195, 10, -4 }, { 764, 10, -4 }, { 10705, 10, -4 }, { 7349, 10, -4 }, { 17799, 10, -4 }, { 24338, 10, -4 }, { 45546, 10, -4 }, { 50075, 10, -4 }, { 53813, 10, -4 }, { 5836, 10, -3 }, { -60341, 10, -4 }, { -21758, 10, -4 }, { -21602, 10, -4 }, { -42072, 10, -4 }, { -44851, 10, -4 }, { -55226, 10, -4 }, { -52785, 10, -4 }, { -46481, 10, -4 }, { 13661, 10, -4 }, { -2886, 10, -4 }, { 21888, 10, -4 }, { 25906, 10, -4 }, { 13568, 10, -4 }, { 51597, 10, -4 }, { 46716, 10, -4 }, { 67261, 10, -4 }, { 60871, 10, -4 }, { 50579, 10, -4 } }, y { { 17655, 10, -4 }, { -25135, 10, -4 }, { 2664, 10, -4 }, { 13853, 10, -4 }, { 2527, 10, -3 }, { -929, 10, -3 }, { -16617, 10, -4 }, { -3099, 10, -4 }, { -19257, 10, -4 }, { -16168, 10, -4 }, { -2001, 10, -4 }, { 3057, 10, -4 }, { 4384, 10, -4 }, { 15964, 10, -4 }, { 2171, 10, -4 }, { 1149, 10, -3 }, { 22574, 10, -4 }, { 328, 10, -2 }, { 9644, 10, -4 }, { 191, 10, -4 }, { -12344, 10, -4 }, { -22636, 10, -4 }, { -35168, 10, -4 }, { -19031, 10, -4 }, { -24206, 10, -4 }, { -15907, 10, -4 }, { -29741, 10, -4 }, { -13087, 10, -4 }, { 4254, 10, -4 }, { -1131, 10, -4 }, { -3431, 10, -3 }, { -12277, 10, -4 }, { -16395, 10, -4 }, { 37179, 10, -4 }, { 28348, 10, -4 }, { 40977, 10, -4 }, { 8553, 10, -4 }, { -449, 10, -4 }, { -38937, 10, -4 }, { -33742, 10, -4 }, { -42834, 10, -4 } }, z { { -11468, 10, -4 }, { -1082, 10, -3 }, { -406, 10, -4 }, { 19412, 10, -4 }, { -89, 10, -2 }, { 14092, 10, -4 }, { -118, 10, -4 }, { 2628, 10, -4 }, { 12274, 10, -4 }, { 9747, 10, -4 }, { -4829, 10, -4 }, { -4092, 10, -4 }, { 1549, 10, -4 }, { -5932, 10, -4 }, { 6487, 10, -4 }, { 3683, 10, -4 }, { -3876, 10, -4 }, { -7093, 10, -4 }, { 8558, 10, -4 }, { 3258, 10, -4 }, { -2761, 10, -4 }, { -7695, 10, -4 }, { -13699, 10, -4 }, { 2071, 10, -4 }, { 3862, 10, -4 }, { 19607, 10, -4 }, { 15354, 10, -4 }, { 20576, 10, -4 }, { 1685, 10, -4 }, { -15081, 10, -4 }, { -7672, 10, -4 }, { 14367, 10, -4 }, { 15952, 10, -4 }, { 2069, 10, -4 }, { -1295, 10, -3 }, { -13032, 10, -4 }, { -397, 10, -4 }, { 14135, 10, -4 }, { -8572, 10, -4 }, { -24253, 10, -4 }, { -13069, 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 "0003043A00000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 586471, 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 { 50878, 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 { "10730089 88 18334582300097579154", "11796584 16 18265607677019546594", "12553582 1 17894620483597024529", "12633257 1 15985097531383869548", "13140716 1 17896593080609115081", "13402501 40 18411704262010510702", "13955234 65 17916018148268498936", "14178000 29 18409731772551768772", "14790565 3 17398948280363553381", "14866123 147 17981613666939348432", "14951699 99 10735290136221139322", "15196674 1 17897156039284112017", "15475509 8 18262522485783287101", "15536298 74 18043806705041637089", "17870717 6 18113620062697681967", "193927 3 18260831548420802105", "20645477 70 17970903595135514137", "20871999 31 17967535662139118168", "21033650 10 17241331244565265260", "21267235 1 18114181990970983563", "21279426 13 18114452432013245581", "21307412 95 18267300919945552911", "21682296 61 18272374139684934047", "221490 88 17969506098555623913", "22182313 1 18337653292066904728", "22393880 68 17894898633905271941", "23379529 103 18263370342081234123", "23559900 14 18335695070236663201", "25122255 55 18271814458602545374", "3004659 81 18040437673065869638", "335352 9 18187075170833174829", "59755656 215 18188202114084838575", "59755656 520 18124314896532816001", "7808743 9 9510878355120518830", "9709674 26 18116147960289100729" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44961, 10, -2 }, { 122, 10, -1 }, { 354, 10, -2 }, { 129, 10, -2 }, { 923, 10, -2 }, { 25, 10, -2 }, { -21, 10, -2 }, { 1327, 10, -2 }, { 339, 10, -2 }, { 22, 10, -1 }, { 132, 10, -2 }, { 34, 10, -2 }, { 21, 10, -2 }, { 243, 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 { 955325, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2533, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 38, 66, 59, 15, 13, 26, 70, 5, 50, 42, 39, 63, 4, 32, 51, 72, 45, 25, 57, 68, 52, 60, 37, 43, 54, 2, 27, 23, 69, 49, 12, 67, 28, 10, 20, 71, 33, 56, 7, 65, 44, 48, 21, 55, 61, 41, 47, 34, 22, 46, 30, 35, 58, 9, 14, 16, 53, 17, 24, 62, 11, 29, 36, 64, 40, 18, 6, 1, 3, 19, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.08", "10 0.18", "11 0.18", "12 -0.14", "14 0.3", "15 0.1", "16 0.09", "17 0.17", "18 0.14", "19 0.63", "2 -0.68", "20 0.48", "21 -0.2", "22 -0.2", "23 0.2", "3 -0.43", "31 0.4", "32 0.4", "33 0.4", "4 -0.57", "5 -0.57", "6 -0.9", "7 0.28", "8 -0.18" } }, { 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 { 38, 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 { "10", "1 2 acceptor", "1 2 donor", "1 23 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "5 1 8 12 13 14 rings", "6 5 13 14 15 16 17 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, 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 13 } } }