PC-Compounds ::= { { id { id cid 56621135 }, 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, 50, 51 }, element { o, 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, h, h, h, h, h, h, h, h, h }, isotope { { aid 45, value 2 }, { aid 48, value 2 }, { aid 49, value 2 }, { aid 50, value 2 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 21, 51, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 45, 46, 47, 21, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 13, rbottom 38, parity any, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 16, rbottom 42, parity any, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 18, rbottom 44, parity any, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 21, rbottom 48, 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, 50, 51 }, conformers { { x { { -8292, 10, -3 }, { 45408, 10, -4 }, { 58837, 10, -4 }, { 57337, 10, -4 }, { 33727, 10, -4 }, { 47437, 10, -4 }, { 34864, 10, -4 }, { 47697, 10, -4 }, { 42383, 10, -4 }, { 21359, 10, -4 }, { 24187, 10, -4 }, { 9239, 10, -4 }, { -3695, 10, -4 }, { -3469, 10, -4 }, { -14906, 10, -4 }, { -28649, 10, -4 }, { -39084, 10, -4 }, { -53274, 10, -4 }, { -56732, 10, -4 }, { -62418, 10, -4 }, { -77329, 10, -4 }, { 62724, 10, -4 }, { 66438, 10, -4 }, { 67044, 10, -4 }, { 53996, 10, -4 }, { 52369, 10, -4 }, { 4476, 10, -3 }, { 56967, 10, -4 }, { 48508, 10, -4 }, { 39655, 10, -4 }, { 50816, 10, -4 }, { 33634, 10, -4 }, { 40332, 10, -4 }, { 22246, 10, -4 }, { 28821, 10, -4 }, { 1722, 10, -3 }, { 18684, 10, -4 }, { 8546, 10, -4 }, { 2245, 10, -4 }, { -13366, 10, -4 }, { 1115, 10, -4 }, { -13863, 10, -4 }, { -30377, 10, -4 }, { -36995, 10, -4 }, { -52107, 10, -4 }, { -53205, 10, -4 }, { -67443, 10, -4 }, { -58873, 10, -4 }, { -80858, 10, -4 }, { -81074, 10, -4 }, { -9259, 10, -3 } }, y { { -16174, 10, -4 }, { 7663, 10, -4 }, { -114, 10, -4 }, { -14567, 10, -4 }, { -632, 10, -4 }, { -21764, 10, -4 }, { -139, 10, -2 }, { 20817, 10, -4 }, { 11194, 10, -4 }, { 6661, 10, -4 }, { -22634, 10, -4 }, { 1611, 10, -4 }, { 8245, 10, -4 }, { 22175, 10, -4 }, { 1537, 10, -4 }, { 6073, 10, -4 }, { -1532, 10, -4 }, { 2093, 10, -4 }, { 15724, 10, -4 }, { -6884, 10, -4 }, { -5592, 10, -4 }, { 8, 10, -4 }, { 4806, 10, -4 }, { -19642, 10, -4 }, { -15089, 10, -4 }, { -2425, 10, -3 }, { -31268, 10, -4 }, { 25717, 10, -4 }, { 18952, 10, -4 }, { 28078, 10, -4 }, { 16459, 10, -4 }, { 17746, 10, -4 }, { 2261, 10, -4 }, { 16456, 10, -4 }, { -30082, 10, -4 }, { -17173, 10, -4 }, { -28072, 10, -4 }, { -8076, 10, -4 }, { 28925, 10, -4 }, { 26637, 10, -4 }, { 2212, 10, -3 }, { -8524, 10, -4 }, { 15987, 10, -4 }, { -11464, 10, -4 }, { 23563, 10, -4 }, { 16765, 10, -4 }, { 17815, 10, -4 }, { -16463, 10, -4 }, { -6597, 10, -4 }, { 3834, 10, -4 }, { -15391, 10, -4 } }, z { { 1358, 10, -4 }, { -3676, 10, -4 }, { -2996, 10, -4 }, { -7397, 10, -4 }, { 2157, 10, -4 }, { 1636, 10, -4 }, { 4762, 10, -4 }, { 4164, 10, -4 }, { -18421, 10, -4 }, { 443, 10, -3 }, { 10936, 10, -4 }, { 1637, 10, -4 }, { 362, 10, -3 }, { 9405, 10, -4 }, { 195, 10, -4 }, { 1263, 10, -4 }, { -2486, 10, -4 }, { -1805, 10, -4 }, { 3602, 10, -4 }, { -6047, 10, -4 }, { -6338, 10, -4 }, { 7284, 10, -4 }, { -9197, 10, -4 }, { -6977, 10, -4 }, { -17821, 10, -4 }, { 11123, 10, -4 }, { -3147, 10, -4 }, { 945, 10, -4 }, { 14935, 10, -4 }, { 2552, 10, -4 }, { -23036, 10, -4 }, { -1926, 10, -3 }, { -24419, 10, -4 }, { 8984, 10, -4 }, { 17522, 10, -4 }, { 17344, 10, -4 }, { 3195, 10, -4 }, { -3273, 10, -4 }, { 2934, 10, -4 }, { 10565, 10, -4 }, { 19358, 10, -4 }, { -3891, 10, -4 }, { 5266, 10, -4 }, { -6468, 10, -4 }, { -2501, 10, -4 }, { 13924, 10, -4 }, { 3735, 10, -4 }, { -9873, 10, -4 }, { -16652, 10, -4 }, { -2337, 10, -4 }, { 683, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "035FF84F00000001" }, { 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 { 471921, 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 { 30447, 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 { "10299344 5 18413673504857948839", "10595046 47 18409168779379830961", "10693767 8 18121504558124591774", "11524674 6 16200429196325349359", "12166972 35 18060137674293050161", "12236239 1 18342177739101390153", "125118 31 9727642717572113587", "12516196 113 18202560683418078081", "13073987 5 18342453734264483241", "13533116 47 18409731721180829842", "13668630 136 18273217465081995079", "13685833 64 18202001045258624313", "13836976 161 18333455327060907206", "14178184 131 17986672787440840383", "14251764 18 18273217500322447809", "14461889 52 18265046006480979674", "14528608 73 18408323272101667888", "15183329 4 17894348861248721905", "15348495 7 13398333720984724271", "15475509 35 14835852725225445284", "15716309 27 18131632297091993639", "17134984 74 17967248710984550035", "17492 89 18053382107005358366", "17844677 252 18343868814134963521", "20645477 70 18337390440252914790", "21150785 3 17167861981045402111", "21267235 1 18273498952858977318", "21360443 126 17385728044914588091", "22956985 138 16842498743170577286", "23035841 295 17418093235267289999", "23081809 10 18411704262200005545", "23522609 53 18128002804571918737", "23559900 14 18260831522767341800", "2871803 45 18334016056362859424", "29717793 49 18272656710305033868", "3004659 81 18335137562212430386", "335352 9 18260555511880581582", "3411729 13 16843864564345690232", "34797466 226 17417817287143817044", "351380 3 18131627881354007911", "4073 2 18188211021493557075", "4325135 7 18259702306897651423", "465052 167 17917711296810192364", "6327066 14 17607541408385506116", "8509985 295 7853571305698092878", "999808 66 18261402178667734251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4263, 10, -1 }, { 209, 10, -1 }, { 214, 10, -2 }, { 1, 10, 0 }, { 3808, 10, -2 }, { 23, 10, -2 }, { -23, 10, -2 }, { 67, 10, -1 }, { -455, 10, -2 }, { -192, 10, -2 }, { 5, 10, -1 }, { -82, 10, -2 }, { -12, 10, -2 }, { -89, 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 { 848523, 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 { 2526, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 14, 22, 17, 2, 18, 13, 11, 20, 3, 6, 21, 15, 5, 7, 16, 10, 8, 4, 12, 9 } } } } }, 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 { "24", "1 -0.68", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.29", "21 0.42", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "5 -0.14", "51 0.4", "6 0.14", "7 -0.28" } }, { 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 { 58, 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 { "6", "1 1 acceptor", "1 1 donor", "1 14 hydrophobe", "1 19 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 4, covalent-unit 1, tautomers 1 } } }