PC-Compounds ::= { { id { id cid 60039336 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16 }, aid2 { 8, 31, 9, 7, 9, 14, 5, 10, 11, 17, 8, 9, 7, 8, 12, 13, 18, 19, 20, 21, 22, 23, 15, 24, 16, 25, 26, 27, 28, 16, 29, 30 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -8867, 10, -4 }, { -17731, 10, -4 }, { 4392, 10, -4 }, { -29139, 10, -4 }, { -14145, 10, -4 }, { 9163, 10, -4 }, { 13822, 10, -4 }, { -5361, 10, -4 }, { -9391, 10, -4 }, { -33813, 10, -4 }, { -33599, 10, -4 }, { 18542, 10, -4 }, { 27697, 10, -4 }, { 9348, 10, -4 }, { 32254, 10, -4 }, { 36831, 10, -4 }, { -3424, 10, -3 }, { -30606, 10, -4 }, { -30178, 10, -4 }, { -44765, 10, -4 }, { -3023, 10, -3 }, { -44542, 10, -4 }, { -29904, 10, -4 }, { 15468, 10, -4 }, { 31767, 10, -4 }, { 15322, 10, -4 }, { 15317, 10, -4 }, { 114, 10, -3 }, { 39315, 10, -4 }, { 47494, 10, -4 }, { -3056, 10, -4 } }, y { { -23519, 10, -4 }, { 23226, 10, -4 }, { 16309, 10, -4 }, { -1556, 10, -4 }, { -5, 10, -3 }, { -7739, 10, -4 }, { 5535, 10, -4 }, { -10183, 10, -4 }, { 1415, 10, -3 }, { -8629, 10, -4 }, { -9062, 10, -4 }, { -18225, 10, -4 }, { 7938, 10, -4 }, { 30066, 10, -4 }, { -15671, 10, -4 }, { -2591, 10, -4 }, { 8131, 10, -4 }, { -19081, 10, -4 }, { -3517, 10, -4 }, { -8651, 10, -4 }, { -19476, 10, -4 }, { -9237, 10, -4 }, { -4172, 10, -4 }, { -28641, 10, -4 }, { 18009, 10, -4 }, { 31712, 10, -4 }, { 31876, 10, -4 }, { 37295, 10, -4 }, { -23912, 10, -4 }, { -539, 10, -4 }, { -28049, 10, -4 } }, z { { -795, 10, -4 }, { 598, 10, -4 }, { -192, 10, -4 }, { 178, 10, -4 }, { -1, 10, -4 }, { -105, 10, -4 }, { -246, 10, -4 }, { -315, 10, -4 }, { 214, 10, -4 }, { -12469, 10, -4 }, { 12662, 10, -4 }, { 438, 10, -4 }, { -239, 10, -4 }, { -324, 10, -4 }, { 501, 10, -4 }, { 94, 10, -4 }, { 384, 10, -4 }, { -12969, 10, -4 }, { -21457, 10, -4 }, { -12942, 10, -4 }, { 12805, 10, -4 }, { 13262, 10, -4 }, { 21748, 10, -4 }, { 911, 10, -4 }, { -406, 10, -4 }, { -9345, 10, -4 }, { 867, 10, -3 }, { -4, 10, -2 }, { 886, 10, -4 }, { 133, 10, -4 }, { -7128, 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 "039420A800000001" }, { 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 { 487942, 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 { 25394, 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 { "10967382 1 18266740362494714380", "11132069 177 18201712938314650266", "11206711 2 18336546027664229821", "11471102 20 18409726300573269743", "11680986 33 18194680607977330512", "12032990 46 18409455760588874650", "12553582 1 18411986887821529214", "13140716 1 18050568748564497800", "13221675 6 18411140255304723686", "13897977 150 18122342642642842204", "14144814 61 18411139125728338010", "14289901 80 15051730932074273111", "14614273 12 17971188119438875893", "15196674 1 18410855434368914020", "15309172 13 18343588434195389667", "16945 1 18338799025815897260", "17844478 74 18113625585840806851", "193761 8 17762337320167014030", "200 152 18200863024669391919", "20510252 161 18272088236886662976", "20645477 70 18191575557534766399", "20871998 184 18200312087385972172", "21029758 11 18342166778360843880", "21029758 27 18261967305219742036", "21267235 1 18410865338869914942", "21501502 16 18266458711577156480", "221490 88 18048311442962078039", "22721475 48 18409733975511067968", "22802520 49 17697610896053858550", "2334 1 18338517434927830116", "23388829 49 18341893004302452733", "23402539 116 18342726391356661678", "23419403 2 15008297924990632483", "23463225 33 18337393747108382582", "23493267 7 17385995157562202425", "23559900 14 17983008943897177502", "2748010 2 18267300941536478692", "5104073 3 18266175033646409242", "7364860 26 18197496431655475312", "81228 2 18049164371494530168", "8809292 202 18047197345313641266" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31255, 10, -2 }, { 56, 10, -1 }, { 263, 10, -2 }, { 81, 10, -2 }, { 28, 10, -2 }, { 148, 10, -2 }, { 0, 10, 0 }, { -206, 10, -2 }, { -4, 10, -2 }, { -52, 10, -2 }, { 0, 10, 0 }, { 7, 10, -1 }, { -18, 10, -2 }, { -4, 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 { 668475, 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 { 1734, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1 } } } } }, 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 { "19", "1 -0.53", "12 -0.15", "13 -0.15", "14 0.3", "15 -0.15", "16 -0.15", "2 -0.57", "24 0.15", "25 0.15", "29 0.15", "3 -0.48", "30 0.15", "31 0.45", "4 0.14", "5 -0.12", "6 0.03", "7 0.12", "8 0.05", "9 0.62" } }, { 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 { 1, 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 donor", "1 2 acceptor", "3 4 10 11 hydrophobe", "6 3 5 6 7 8 9 rings", "6 6 7 12 13 15 16 rings" } } }, count { heavy-atom 16, 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 } } }