PC-Compounds ::= { { id { id cid 64962519 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 16, 9, 10, 6, 9, 14, 8, 10, 27, 7, 10, 22, 12, 13, 23, 9, 11, 24, 15, 25, 26, 28, 29, 30, 31, 32, 33, 16, 17, 18, 34, 35, 19, 20, 36, 37, 38, 39, 21, 40, 21, 41, 42 }, order { single, double, 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, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, below 22, parity any, type tetrahedral }, tetrahedral { center 8, above 5, 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, 42 }, conformers { { x { { 21715, 10, -4 }, { -201, 10, -3 }, { -15776, 10, -4 }, { 3967, 10, -4 }, { -19294, 10, -4 }, { -1643, 10, -4 }, { -6288, 10, -4 }, { -1867, 10, -3 }, { -4695, 10, -4 }, { -12659, 10, -4 }, { -29488, 10, -4 }, { -15319, 10, -4 }, { 5684, 10, -4 }, { 18256, 10, -4 }, { -43231, 10, -4 }, { 2719, 10, -3 }, { 23031, 10, -4 }, { -54085, 10, -4 }, { 409, 10, -2 }, { 36741, 10, -4 }, { 45676, 10, -4 }, { 6184, 10, -4 }, { -1206, 10, -3 }, { -20376, 10, -4 }, { -29893, 10, -4 }, { -27232, 10, -4 }, { -26565, 10, -4 }, { -17612, 10, -4 }, { -24987, 10, -4 }, { -10518, 10, -4 }, { 10811, 10, -4 }, { 2418, 10, -4 }, { 12908, 10, -4 }, { -43172, 10, -4 }, { -45717, 10, -4 }, { 16252, 10, -4 }, { -54672, 10, -4 }, { -63832, 10, -4 }, { -52154, 10, -4 }, { 47997, 10, -4 }, { 40461, 10, -4 }, { 56351, 10, -4 } }, y { { -11558, 10, -4 }, { 24402, 10, -4 }, { -26339, 10, -4 }, { 1736, 10, -4 }, { -3837, 10, -4 }, { -11674, 10, -4 }, { -13758, 10, -4 }, { 9303, 10, -4 }, { 12686, 10, -4 }, { -14765, 10, -4 }, { 11481, 10, -4 }, { -26044, 10, -4 }, { -15122, 10, -4 }, { 3753, 10, -4 }, { 13194, 10, -4 }, { -1881, 10, -4 }, { 115, 10, -2 }, { 15093, 10, -4 }, { 233, 10, -4 }, { 13614, 10, -4 }, { 7981, 10, -4 }, { -19063, 10, -4 }, { -5134, 10, -4 }, { 16222, 10, -4 }, { 306, 10, -3 }, { 20403, 10, -4 }, { -554, 10, -3 }, { -28171, 10, -4 }, { -245, 10, -2 }, { -34996, 10, -4 }, { -562, 10, -3 }, { -18368, 10, -4 }, { -22499, 10, -4 }, { 21872, 10, -4 }, { 4419, 10, -4 }, { 15963, 10, -4 }, { 6426, 10, -4 }, { 16333, 10, -4 }, { 23985, 10, -4 }, { -4088, 10, -4 }, { 19639, 10, -4 }, { 9625, 10, -4 } }, z { { -22537, 10, -4 }, { -254, 10, -4 }, { -11792, 10, -4 }, { -1407, 10, -4 }, { -13982, 10, -4 }, { 1, 10, -1 }, { 15381, 10, -4 }, { -8031, 10, -4 }, { -3026, 10, -4 }, { -8991, 10, -4 }, { 2438, 10, -4 }, { 16414, 10, -4 }, { 24779, 10, -4 }, { -205, 10, -4 }, { -3998, 10, -4 }, { -9315, 10, -4 }, { 10365, 10, -4 }, { 6476, 10, -4 }, { -7855, 10, -4 }, { 11826, 10, -4 }, { 2716, 10, -4 }, { -1128, 10, -4 }, { 18875, 10, -4 }, { -16392, 10, -4 }, { 9423, 10, -4 }, { 8409, 10, -4 }, { -20864, 10, -4 }, { 26924, 10, -4 }, { 11521, 10, -4 }, { 12318, 10, -4 }, { 26246, 10, -4 }, { 34726, 10, -4 }, { 2113, 10, -3 }, { -10697, 10, -4 }, { -10074, 10, -4 }, { 17594, 10, -4 }, { 13137, 10, -4 }, { 1653, 10, -4 }, { 12562, 10, -4 }, { -14865, 10, -4 }, { 2006, 10, -3 }, { 3856, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03DF3FD700000001" }, { 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 { 870244, 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 { 35521, 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 { "10863032 1 17703784833978875821", "10906281 52 18341906211770584236", "10922049 32 18411422774211461037", "11578080 2 16700320065500673307", "12532896 13 18408037411989949139", "12633257 1 17970042604823126520", "12788726 201 17462876463524635387", "12969540 114 18340190900664023197", "13140716 1 18189895490614104080", "13538477 17 17385731330564010288", "16752209 62 17604720000321370146", "16945 1 18269253730238352468", "17980427 23 18190170381864964388", "18222031 100 11023812956210381589", "18769570 83 13973692681048367211", "200 152 15554447401233027100", "21339142 149 18189322632059880330", "22224240 67 18260833692248143681", "22956985 138 16735229284974096619", "23419403 2 17400979194546454107", "23557571 272 18271248347441897926", "23558518 356 18048027768945988669", "23559900 14 18334576854922884604", "276578 36 18040712519990015064", "298252 57 18272369750576088175", "427121 178 18187371973920189945", "4340502 62 17822016359386856585", "465052 167 15068635863422357633", "495365 180 16773500123593049136", "59755656 520 18040715857222094218", "69090 78 18201996616630624565", "7495541 125 14260768651796064381", "81228 2 18044366356174714745", "9981440 41 17051020384528310905" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41234, 10, -2 }, { 769, 10, -2 }, { 246, 10, -2 }, { 187, 10, -2 }, { 241, 10, -2 }, { 11, 10, -1 }, { 11, 10, -2 }, { -511, 10, -2 }, { 3, 10, -1 }, { 162, 10, -2 }, { 65, 10, -2 }, { -7, 10, -1 }, { 119, 10, -2 }, { 62, 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 { 847762, 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 { 2371, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 36, 12, 24, 9, 33, 6, 20, 14, 26, 38, 28, 29, 34, 2, 22, 21, 19, 37, 13, 27, 15, 4, 39, 40, 3, 7, 23, 16, 18, 31, 17, 10, 25, 30, 11, 35, 8, 5, 32 } } } } }, 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 -0.18", "10 0.57", "14 0.12", "16 0.18", "17 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "27 0.37", "3 -0.57", "36 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "5 -0.73", "6 0.36", "8 0.36", "9 0.57" } }, { 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 { 48, 10, -1 } }, { 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 { "7", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 7 12 13 hydrophobe", "6 14 16 17 19 20 21 rings", "6 4 5 6 8 9 10 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }