PC-Compounds ::= { { id { id cid 71245412 }, 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 }, element { o, o, 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, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 16, 49, 16, 4, 5, 22, 23, 6, 24, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 40, 41, 14, 16, 15, 42, 43, 17, 18, 19, 44, 20, 45, 21, 46, 21, 47, 48 }, order { 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, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 38, right 13, rtop 14, rbottom 16, parity any, type planar } }, 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 }, conformers { { x { { 135, 10, -3 }, { -8105, 10, -4 }, { 2812, 10, -3 }, { 37848, 10, -4 }, { 20705, 10, -4 }, { 45176, 10, -4 }, { 10999, 10, -4 }, { 55154, 10, -4 }, { -783, 10, -4 }, { 62235, 10, -4 }, { -9705, 10, -4 }, { 72401, 10, -4 }, { -12838, 10, -4 }, { -21666, 10, -4 }, { -3419, 10, -3 }, { -6541, 10, -4 }, { -45939, 10, -4 }, { -33976, 10, -4 }, { -57475, 10, -4 }, { -4551, 10, -3 }, { -5726, 10, -3 }, { 33637, 10, -4 }, { 20926, 10, -4 }, { 32351, 10, -4 }, { 45134, 10, -4 }, { 15376, 10, -4 }, { 28154, 10, -4 }, { 50471, 10, -4 }, { 37875, 10, -4 }, { 7123, 10, -4 }, { 16562, 10, -4 }, { 49919, 10, -4 }, { 62571, 10, -4 }, { 3137, 10, -4 }, { -6896, 10, -4 }, { 6734, 10, -3 }, { 54874, 10, -4 }, { -14088, 10, -4 }, { 67576, 10, -4 }, { 80103, 10, -4 }, { 77337, 10, -4 }, { -15872, 10, -4 }, { -24589, 10, -4 }, { -46226, 10, -4 }, { -24897, 10, -4 }, { -66622, 10, -4 }, { -45345, 10, -4 }, { -6624, 10, -3 }, { 5683, 10, -4 } }, y { { -10001, 10, -4 }, { 1144, 10, -4 }, { 15656, 10, -4 }, { 6976, 10, -4 }, { 26003, 10, -4 }, { -2925, 10, -4 }, { 351, 10, -2 }, { -11399, 10, -4 }, { 27919, 10, -4 }, { -2151, 10, -3 }, { 20869, 10, -4 }, { -29729, 10, -4 }, { 778, 10, -3 }, { 971, 10, -4 }, { -5294, 10, -4 }, { -449, 10, -4 }, { 2169, 10, -4 }, { -1853, 10, -3 }, { -3604, 10, -4 }, { -24303, 10, -4 }, { -16841, 10, -4 }, { 20915, 10, -4 }, { 9137, 10, -4 }, { 1515, 10, -4 }, { 13398, 10, -4 }, { 20863, 10, -4 }, { 32407, 10, -4 }, { 2538, 10, -4 }, { -9465, 10, -4 }, { 42636, 10, -4 }, { 40604, 10, -4 }, { -16704, 10, -4 }, { -4853, 10, -4 }, { 2146, 10, -3 }, { 35444, 10, -4 }, { -16282, 10, -4 }, { -28239, 10, -4 }, { 27318, 10, -4 }, { -35333, 10, -4 }, { -23311, 10, -4 }, { -36899, 10, -4 }, { -6713, 10, -4 }, { 8116, 10, -4 }, { 12496, 10, -4 }, { -24464, 10, -4 }, { 2208, 10, -4 }, { -3461, 10, -3 }, { -21337, 10, -4 }, { -15531, 10, -4 } }, z { { -2649, 10, -4 }, { -20103, 10, -4 }, { -1959, 10, -4 }, { 6047, 10, -4 }, { 6562, 10, -4 }, { -3036, 10, -4 }, { -1045, 10, -4 }, { 4876, 10, -4 }, { -773, 10, -3 }, { -4138, 10, -4 }, { 213, 10, -3 }, { 3621, 10, -4 }, { 2594, 10, -4 }, { 12768, 10, -4 }, { 7003, 10, -4 }, { -8097, 10, -4 }, { 6087, 10, -4 }, { 2609, 10, -4 }, { 777, 10, -4 }, { -2701, 10, -4 }, { -3617, 10, -4 }, { -9852, 10, -4 }, { -7001, 10, -4 }, { 13808, 10, -4 }, { 11138, 10, -4 }, { 14652, 10, -4 }, { 11459, 10, -4 }, { -10936, 10, -4 }, { -7959, 10, -4 }, { 5932, 10, -4 }, { -8734, 10, -4 }, { 12923, 10, -4 }, { 9613, 10, -4 }, { -15603, 10, -4 }, { -12872, 10, -4 }, { -1231, 10, -3 }, { -8688, 10, -4 }, { 9737, 10, -4 }, { 11693, 10, -4 }, { 8018, 10, -4 }, { -3013, 10, -4 }, { 18054, 10, -4 }, { 20582, 10, -4 }, { 9461, 10, -4 }, { 3279, 10, -4 }, { 6, 10, -3 }, { -612, 10, -3 }, { -7751, 10, -4 }, { -9496, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043F1E6400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 276243, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25428, 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 { "10622 236 17771046478915187279", "10692045 39 11671518733742306396", "11756154 67 18411705400482825430", "11963148 33 17334492095993608407", "12107183 9 18341906138729702137", "12166972 35 17894635838247454854", "12760667 363 18334297530996815186", "13533116 47 18196091268864345209", "13583140 156 17552645068573143257", "13631057 29 18263364695216760466", "13911852 28 18410855456249984398", "14251739 40 18194683902481321973", "14251764 30 18410571756770611666", "14347332 77 18116145581099122386", "14420673 8 18409169887639545059", "14866123 147 18267028258595719897", "15042514 8 18339643313676964508", "15475509 8 16805597058583661453", "16120349 21 18270970029028753504", "17349148 13 17845386612142447541", "17492 89 18122065570540886331", "19784866 34 9439412314959345761", "21279426 13 18260255344393886965", "21401589 2 11600001042293180388", "21521721 280 8935006997005626821", "21682296 61 18411700989150004839", "23559900 14 18338231686743425529", "3421961 26 18340485677149291248", "437815 12 18407759235727417912", "465052 167 18341057414040784438", "484985 159 18193837033767676016", "5104073 3 17986969633671655115", "5207 123 18408603690490413681", "56633871 153 18202277009518540278", "7970288 3 18410291389890571970", "960060 61 17895761832063666580" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42043, 10, -2 }, { 1572, 10, -2 }, { 369, 10, -2 }, { 103, 10, -2 }, { 1451, 10, -2 }, { 147, 10, -2 }, { -19, 10, -2 }, { -1872, 10, -2 }, { 13, 10, -1 }, { 362, 10, -2 }, { -17, 10, -2 }, { -24, 10, -2 }, { 9, 10, -2 }, { -31, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 829196, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2502, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 98, 33, 68, 80, 51, 61, 16, 111, 10, 52, 58, 7, 29, 115, 44, 5, 34, 64, 67, 100, 116, 108, 23, 63, 83, 2, 81, 4, 47, 18, 84, 73, 88, 62, 35, 56, 76, 86, 99, 101, 75, 112, 92, 9, 28, 49, 96, 105, 89, 12, 104, 72, 22, 24, 109, 54, 46, 45, 103, 87, 94, 102, 8, 79, 17, 77, 38, 50, 6, 19, 107, 53, 74, 31, 20, 37, 3, 27, 65, 91, 48, 113, 66, 60, 11, 32, 110, 93, 40, 15, 106, 41, 21, 43, 90, 82, 39, 30, 69, 26, 13, 59, 71, 97, 78, 85, 114, 14, 42, 95, 25, 55, 36, 57, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "20", "1 -0.65", "11 -0.29", "13 -0.12", "14 0.28", "15 -0.14", "16 0.71", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "38 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.5", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 1 acceptor", "1 12 hydrophobe", "1 2 acceptor", "3 1 2 16 anion", "6 15 17 18 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }