PC-Compounds ::= { { id { id cid 67379648 }, 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 }, element { o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25 }, aid2 { 16, 25, 5, 8, 9, 5, 10, 7, 10, 6, 7, 11, 13, 17, 26, 27, 18, 28, 29, 12, 14, 30, 16, 19, 15, 31, 15, 32, 33, 20, 23, 34, 24, 35, 21, 36, 22, 37, 22, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 23066, 10, -4 }, { -21579, 10, -4 }, { 528, 10, -4 }, { 5227, 10, -4 }, { -12529, 10, -4 }, { -17444, 10, -4 }, { -7889, 10, -4 }, { -2735, 10, -3 }, { -25036, 10, -4 }, { 8723, 10, -4 }, { -31133, 10, -4 }, { 22784, 10, -4 }, { -12429, 10, -4 }, { -35389, 10, -4 }, { -26024, 10, -4 }, { 29534, 10, -4 }, { -1849, 10, -3 }, { -14054, 10, -4 }, { 29659, 10, -4 }, { 43159, 10, -4 }, { 43285, 10, -4 }, { 50036, 10, -4 }, { -22413, 10, -4 }, { -6962, 10, -4 }, { 22718, 10, -4 }, { -37517, 10, -4 }, { -28287, 10, -4 }, { -26811, 10, -4 }, { -34357, 10, -4 }, { -38677, 10, -4 }, { -5301, 10, -4 }, { -45952, 10, -4 }, { -29262, 10, -4 }, { -8332, 10, -4 }, { -11896, 10, -4 }, { 24571, 10, -4 }, { 48486, 10, -4 }, { 48638, 10, -4 }, { 60645, 10, -4 }, { -32456, 10, -4 }, { -15535, 10, -4 }, { -8723, 10, -4 }, { 806, 10, -4 }, { 17567, 10, -4 }, { 17232, 10, -4 }, { 32868, 10, -4 } }, y { { -9423, 10, -4 }, { -11926, 10, -4 }, { -4001, 10, -4 }, { 19604, 10, -4 }, { -1023, 10, -4 }, { 11933, 10, -4 }, { 22226, 10, -4 }, { -16675, 10, -4 }, { -18421, 10, -4 }, { 6636, 10, -4 }, { 14792, 10, -4 }, { 3909, 10, -4 }, { 35328, 10, -4 }, { 27976, 10, -4 }, { 38253, 10, -4 }, { -4015, 10, -4 }, { -2728, 10, -3 }, { -27848, 10, -4 }, { 9308, 10, -4 }, { -6542, 10, -4 }, { 6782, 10, -4 }, { -1143, 10, -4 }, { -3987, 10, -3 }, { -26943, 10, -4 }, { -1638, 10, -4 }, { -20433, 10, -4 }, { -8521, 10, -4 }, { -1099, 10, -3 }, { -24114, 10, -4 }, { 6973, 10, -4 }, { 43553, 10, -4 }, { 30227, 10, -4 }, { 48573, 10, -4 }, { -24502, 10, -4 }, { -36108, 10, -4 }, { 15481, 10, -4 }, { -12713, 10, -4 }, { 10978, 10, -4 }, { -3113, 10, -4 }, { -43196, 10, -4 }, { -47081, 10, -4 }, { -19009, 10, -4 }, { -3418, 10, -3 }, { -742, 10, -3 }, { 7694, 10, -4 }, { 534, 10, -4 } }, z { { 15625, 10, -4 }, { -1454, 10, -4 }, { -2912, 10, -4 }, { -1717, 10, -4 }, { -1531, 10, -4 }, { -199, 10, -4 }, { -355, 10, -4 }, { -13833, 10, -4 }, { 10995, 10, -4 }, { -2921, 10, -4 }, { 123, 10, -3 }, { -4379, 10, -4 }, { 952, 10, -4 }, { 2518, 10, -4 }, { 2378, 10, -4 }, { 4904, 10, -4 }, { -19535, 10, -4 }, { 14736, 10, -4 }, { -15248, 10, -4 }, { 3318, 10, -4 }, { -16835, 10, -4 }, { -7552, 10, -4 }, { -21793, 10, -4 }, { 26043, 10, -4 }, { 27563, 10, -4 }, { -12164, 10, -4 }, { -21114, 10, -4 }, { 18869, 10, -4 }, { 10016, 10, -4 }, { 1369, 10, -4 }, { 874, 10, -4 }, { 3623, 10, -4 }, { 3377, 10, -4 }, { -22234, 10, -4 }, { 8015, 10, -4 }, { -22617, 10, -4 }, { 10503, 10, -4 }, { -25303, 10, -4 }, { -8789, 10, -4 }, { -19416, 10, -4 }, { -26072, 10, -4 }, { 33222, 10, -4 }, { 28254, 10, -4 }, { 35281, 10, -4 }, { 25957, 10, -4 }, { 31041, 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 "040421C000000002" }, { 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 { 10057, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40768, 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 { "107951 10 17972627414234978014", "11578080 2 17489023889309798336", "12160290 23 18336531755799362053", "12553582 1 18194682789763168767", "12714826 92 18059029357533293716", "12788726 201 18408040727878580275", "13140716 1 18339933713405734465", "13583140 156 16878802499574554173", "13681431 1 17691956485746089161", "14114206 34 18114732862664069871", "14844126 61 18413668024094843150", "16752209 62 18411972559863396863", "20028762 73 17989204846648866133", "20101258 96 18124612021931866932", "21524375 3 18194121807136851589", "23419403 2 16679710815012527205", "23558518 356 17824566264222563900", "23559900 14 18059014961488953980", "23598288 3 18265916789456634389", "23728640 28 18341613685568084327", "3380486 77 16665099220444711818", "3411729 13 17761224215559226849", "4340502 62 16444213935963437425", "6438718 38 18341066163052878875", "70251023 43 17908706472730992471", "81228 2 18337659901910822969" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49368, 10, -2 }, { 723, 10, -2 }, { 458, 10, -2 }, { 213, 10, -2 }, { 882, 10, -2 }, { 12, 10, -2 }, { 81, 10, -2 }, { 98, 10, -2 }, { -182, 10, -2 }, { -695, 10, -2 }, { -65, 10, -2 }, { 46, 10, -2 }, { -242, 10, -2 }, { -16, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1065027, 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 { 2694, 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 { 2, 35, 26, 47, 19, 20, 48, 22, 5, 27, 41, 13, 34, 23, 46, 16, 25, 17, 45, 28, 33, 12, 43, 49, 51, 15, 6, 39, 50, 42, 18, 38, 32, 11, 31, 3, 24, 40, 7, 30, 21, 52, 14, 10, 37, 44, 36, 9, 1, 4, 8, 29 } } } } }, 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 { "37", "1 -0.36", "10 0.62", "11 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.29", "18 -0.29", "19 -0.15", "2 -0.84", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.3", "24 -0.3", "25 0.28", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.41", "7 0.31", "8 0.51", "9 0.51" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 23 hydrophobe", "1 24 hydrophobe", "3 2 3 5 cation", "3 3 4 10 cation", "6 12 16 19 20 21 22 rings", "6 3 4 5 6 7 10 rings", "6 6 7 11 13 14 15 rings" } } }, count { heavy-atom 25, 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 1 } } }