PC-Compounds ::= { { id { id cid 71509781 }, 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 }, element { cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 12, 12, 13, 14, 15, 15, 17, 17, 18, 18, 19 }, aid2 { 14, 10, 11, 16, 10, 16, 23, 11, 16, 24, 9, 10, 11, 12, 14, 15, 13, 20, 13, 21, 22, 17, 18, 25, 19, 26, 19, 27, 28 }, order { single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 12, ltop 8, lbottom 21, right 13, rtop 22, rbottom 9, parity opposite, 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 }, conformers { { x { { 36006, 10, -4 }, { -32258, 10, -4 }, { -10689, 10, -4 }, { -56576, 10, -4 }, { -44254, 10, -4 }, { -33622, 10, -4 }, { -20245, 10, -4 }, { 29182, 10, -4 }, { -83, 10, -2 }, { -32511, 10, -4 }, { -20734, 10, -4 }, { 16116, 10, -4 }, { 422, 10, -3 }, { 38763, 10, -4 }, { 31826, 10, -4 }, { -45595, 10, -4 }, { 50988, 10, -4 }, { 4405, 10, -3 }, { 53632, 10, -4 }, { -7625, 10, -4 }, { 16636, 10, -4 }, { 552, 10, -3 }, { -52899, 10, -4 }, { -34425, 10, -4 }, { 24527, 10, -4 }, { 58567, 10, -4 }, { 46115, 10, -4 }, { 63151, 10, -4 } }, y { { -20847, 10, -4 }, { -24008, 10, -4 }, { 1662, 10, -3 }, { 1278, 10, -3 }, { -5515, 10, -4 }, { 14515, 10, -4 }, { -4275, 10, -4 }, { -2074, 10, -4 }, { -9881, 10, -4 }, { -12373, 10, -4 }, { 9811, 10, -4 }, { -8652, 10, -4 }, { -2912, 10, -4 }, { -683, 10, -3 }, { 9274, 10, -4 }, { 7624, 10, -4 }, { -237, 10, -4 }, { 15868, 10, -4 }, { 11113, 10, -4 }, { -20167, 10, -4 }, { -18984, 10, -4 }, { 7149, 10, -4 }, { -10682, 10, -4 }, { 24118, 10, -4 }, { 13134, 10, -4 }, { -3809, 10, -4 }, { 24698, 10, -4 }, { 16246, 10, -4 } }, z { { 15676, 10, -4 }, { -7933, 10, -4 }, { 473, 10, -3 }, { 5331, 10, -4 }, { -126, 10, -3 }, { 4979, 10, -4 }, { -1828, 10, -4 }, { -3019, 10, -4 }, { -4183, 10, -4 }, { -403, 10, -3 }, { 2881, 10, -4 }, { -4766, 10, -4 }, { -2368, 10, -4 }, { 5934, 10, -4 }, { -10685, 10, -4 }, { 3171, 10, -4 }, { 7219, 10, -4 }, { -94, 10, -2 }, { -448, 10, -4 }, { -7646, 10, -4 }, { -8141, 10, -4 }, { 1093, 10, -4 }, { -2631, 10, -4 }, { 8209, 10, -4 }, { -17764, 10, -4 }, { 14146, 10, -4 }, { -15377, 10, -4 }, { 55, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0443271500000001" }, { 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 { 610495, 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 { 35562, 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 { "10062212 137 18411417353899560103", "10354089 29 18186524298169397452", "10498660 4 18060426815369327320", "10912923 1 18334851749060437250", "12107183 9 17758952624055336568", "12236239 1 18335138700278432982", "12390115 104 17416705557077837657", "12403814 3 18186520982370483117", "12596602 18 18040156231736553105", "12616971 3 18113334219570185950", "13167823 11 18334855004751201234", "13533116 47 17677051235421071514", "13631057 29 17899417772635051274", "13675066 3 16877662340106581575", "13760787 19 18410575097812023726", "13897977 58 18342460352486929973", "14252887 29 16370720414420527570", "14341114 328 18409166619269315242", "15142526 21 17972317593312812264", "15196674 1 18342459296014977228", "19050596 39 18334575754641123446", "20511986 3 18336250314913176132", "20645477 56 18202004313581088967", "20645477 70 16733255799272987866", "20715895 44 17832136130891270733", "21033648 29 15841547457645390562", "21065198 48 18408318899973075814", "23175994 123 15068622699347303463", "23402539 116 18342733048360661846", "23557571 272 17631744857880971934", "23559900 14 18059583425589786694", "2838139 119 17533765024080110429", "300161 21 18410851062108031068", "34797466 226 17059784432519343668", "34934 24 18342737395321297743", "3545911 37 18271812293827601996", "3680242 22 18339931402538911937", "4340502 62 17385736755529582115", "465052 167 10737297830608161945", "474 4 17895198861162611116", "5104073 3 18408039636819912962", "5281201 14 13614246966751149714", "542803 24 18407760348055193966", "573450 72 18412255142767921251", "67856867 119 18336824307744759348", "8272917 22 18260548897056036530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36531, 10, -2 }, { 1289, 10, -2 }, { 195, 10, -2 }, { 101, 10, -2 }, { 19, 10, -1 }, { 46, 10, -2 }, { 7, 10, -2 }, { -298, 10, -2 }, { 178, 10, -2 }, { -16, 10, -2 }, { 14, 10, -2 }, { -55, 10, -2 }, { 2, 10, -1 }, { -216, 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 { 775864, 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 { 2021, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 5, 4, 2, 3 } } } } }, 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 { "28", "1 -0.18", "10 0.62", "11 0.62", "12 -0.18", "13 -0.15", "14 0.18", "15 -0.15", "16 0.69", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.37", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.57", "5 -0.49", "6 -0.49", "7 0.03", "8 0.03", "9 -0.15" } }, { 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 { 24, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 5 6 7 10 11 16 rings", "6 8 14 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }