PC-Compounds ::= { { id { id cid 70878404 }, 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 }, element { br, n, n, n, n, n, n, c, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29 }, aid2 { 21, 9, 11, 36, 10, 18, 37, 11, 14, 13, 14, 18, 29, 27, 49, 50, 9, 10, 30, 31, 32, 33, 34, 35, 12, 13, 15, 16, 17, 19, 38, 20, 39, 21, 22, 23, 20, 40, 41, 24, 25, 42, 26, 43, 28, 44, 28, 45, 27, 46, 29, 47, 48 }, order { single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 9446, 10, -4 }, { -23099, 10, -4 }, { 12291, 10, -4 }, { -9147, 10, -4 }, { -16511, 10, -4 }, { 19145, 10, -4 }, { 45786, 10, -4 }, { -803, 10, -3 }, { -15549, 10, -4 }, { 1939, 10, -4 }, { -20995, 10, -4 }, { -31031, 10, -4 }, { -28239, 10, -4 }, { -7604, 10, -4 }, { -43327, 10, -4 }, { -38044, 10, -4 }, { 4929, 10, -4 }, { 20664, 10, -4 }, { -52944, 10, -4 }, { -50296, 10, -4 }, { 13512, 10, -4 }, { 8388, 10, -4 }, { 30152, 10, -4 }, { 25557, 10, -4 }, { 20433, 10, -4 }, { 38627, 10, -4 }, { 37371, 10, -4 }, { 29017, 10, -4 }, { 27561, 10, -4 }, { -2788, 10, -4 }, { -15259, 10, -4 }, { -22527, 10, -4 }, { -8624, 10, -4 }, { -3378, 10, -4 }, { 651, 10, -3 }, { -28535, 10, -4 }, { 15262, 10, -4 }, { -45788, 10, -4 }, { -36216, 10, -4 }, { -62464, 10, -4 }, { -57751, 10, -4 }, { 1833, 10, -4 }, { 3108, 10, -3 }, { 32389, 10, -4 }, { 23128, 10, -4 }, { 46176, 10, -4 }, { 384, 10, -2 }, { 26082, 10, -4 }, { 52861, 10, -4 }, { 44733, 10, -4 } }, y { { 22535, 10, -4 }, { -21182, 10, -4 }, { -27472, 10, -4 }, { -2243, 10, -4 }, { 18724, 10, -4 }, { -20027, 10, -4 }, { 3603, 10, -4 }, { -39895, 10, -4 }, { -28088, 10, -4 }, { -35993, 10, -4 }, { -7511, 10, -4 }, { -348, 10, -4 }, { 13146, 10, -4 }, { 10728, 10, -4 }, { -6075, 10, -4 }, { 20639, 10, -4 }, { 16772, 10, -4 }, { -19695, 10, -4 }, { 1646, 10, -4 }, { 15018, 10, -4 }, { 22379, 10, -4 }, { 16915, 10, -4 }, { -12005, 10, -4 }, { 28129, 10, -4 }, { 22664, 10, -4 }, { -4149, 10, -4 }, { -4225, 10, -4 }, { 28272, 10, -4 }, { -12263, 10, -4 }, { -45253, 10, -4 }, { -46949, 10, -4 }, { -3199, 10, -3 }, { -21618, 10, -4 }, { -31058, 10, -4 }, { -45069, 10, -4 }, { -26678, 10, -4 }, { -29194, 10, -4 }, { -16448, 10, -4 }, { 31127, 10, -4 }, { -273, 10, -3 }, { 21117, 10, -4 }, { 12631, 10, -4 }, { -11963, 10, -4 }, { 32535, 10, -4 }, { 22776, 10, -4 }, { 1968, 10, -4 }, { 32738, 10, -4 }, { -12742, 10, -4 }, { 9458, 10, -4 }, { 3466, 10, -4 } }, z { { -18796, 10, -4 }, { 8092, 10, -4 }, { 6325, 10, -4 }, { 8641, 10, -4 }, { -68, 10, -3 }, { -1495, 10, -3 }, { -24632, 10, -4 }, { 119, 10, -2 }, { 18033, 10, -4 }, { 989, 10, -4 }, { 5015, 10, -4 }, { -1446, 10, -4 }, { -4163, 10, -4 }, { 5532, 10, -4 }, { -5135, 10, -4 }, { -1062, 10, -3 }, { 9227, 10, -4 }, { -152, 10, -3 }, { -11576, 10, -4 }, { -1432, 10, -3 }, { -229, 10, -4 }, { 22739, 10, -4 }, { 5024, 10, -4 }, { 3827, 10, -4 }, { 26795, 10, -4 }, { -2712, 10, -4 }, { -1656, 10, -3 }, { 17339, 10, -4 }, { -22138, 10, -4 }, { 19913, 10, -4 }, { 7607, 10, -4 }, { 25537, 10, -4 }, { 23539, 10, -4 }, { -723, 10, -3 }, { -3121, 10, -4 }, { 1541, 10, -4 }, { 15878, 10, -4 }, { -3072, 10, -4 }, { -12883, 10, -4 }, { -14422, 10, -4 }, { -19341, 10, -4 }, { 30289, 10, -4 }, { 15836, 10, -4 }, { -3389, 10, -4 }, { 37315, 10, -4 }, { 2155, 10, -4 }, { 20497, 10, -4 }, { -32885, 10, -4 }, { -20398, 10, -4 }, { -34689, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043984C400000001" }, { 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 { 107645, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6107, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10675989 125 18193831540051343377", "11370993 70 18041005003158167015", "12156800 1 14640458358849809998", "12166972 35 17898566471651994002", "12422481 6 17981870150545778088", "12553582 1 18199484176900641936", "12597179 24 18127394864418612680", "12788726 201 17411915967888212624", "13149001 5 18341901817659980466", "13402501 40 18340766043675714714", "13617811 41 17967807233586273189", "14114206 34 17840347434103845108", "14790565 3 17044854920663178633", "14932702 115 18193021376607426124", "15322687 12 18260549996050388085", "17093844 170 18335691767391144232", "17492 54 18260845795154396772", "20645477 70 17917423263355636637", "20691752 17 18115844413222190143", "20715895 44 17389657489070895007", "20764821 26 18045221793681153431", "20775438 99 17914590981896532335", "20905425 154 17835817656798147338", "22149856 69 18335425695554144257", "22182313 1 18193559089232938507", "23559900 14 18411974793252367101", "238 59 17988357199575246832", "238918 7 17696745932748223210", "3052486 1 17823976951769766624", "3298306 158 18128243691748323216", "3493558 16 12903479688072838767", "35225 105 15976905297904795504", "463206 1 17977101262945492931", "495365 180 17916006014305275497", "508706 21 18121216747189527722", "6669772 16 18268690844661974251", "9709674 26 18266452294859320449", "9862522 239 17338143548433424962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57286, 10, -2 }, { 821, 10, -2 }, { 446, 10, -2 }, { 228, 10, -2 }, { 675, 10, -2 }, { 298, 10, -2 }, { 1, 10, -2 }, { -236, 10, -2 }, { -474, 10, -2 }, { -101, 10, -2 }, { 172, 10, -2 }, { -212, 10, -2 }, { -74, 10, -2 }, { 266, 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 { 1240348, 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 { 3184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 9, 66, 10, 78, 117, 61, 79, 21, 99, 25, 5, 90, 82, 72, 70, 17, 122, 114, 80, 30, 2, 8, 121, 45, 36, 94, 110, 97, 27, 54, 86, 92, 52, 20, 51, 84, 14, 106, 115, 74, 31, 85, 101, 24, 75, 35, 100, 39, 46, 7, 11, 28, 3, 105, 15, 108, 58, 50, 48, 123, 68, 62, 33, 67, 23, 59, 112, 73, 34, 89, 49, 40, 38, 18, 102, 53, 12, 19, 32, 83, 69, 13, 88, 98, 96, 64, 47, 87, 118, 77, 57, 60, 16, 116, 6, 43, 4, 91, 63, 41, 29, 55, 95, 113, 26, 111, 93, 107, 56, 119, 81, 42, 71, 104, 37, 22, 109, 44, 76, 120, 65, 103 } } } } }, 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 { "41", "1 -0.11", "10 0.37", "11 0.41", "13 0.31", "14 0.62", "15 -0.15", "16 -0.15", "18 0.41", "19 -0.15", "2 -0.87", "20 -0.15", "21 0.11", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.1", "28 -0.15", "29 0.16", "3 -0.87", "36 0.4", "37 0.4", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.4", "5 -0.62", "50 0.4", "6 -0.62", "7 -0.9", "9 0.37" } }, { 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 { "12", "1 1 hydrophobe", "1 2 donor", "1 3 donor", "1 7 cation", "1 7 donor", "3 2 4 11 cation", "3 3 6 18 cation", "3 4 5 14 cation", "6 12 13 15 16 19 20 rings", "6 17 21 22 24 25 28 rings", "6 4 5 11 12 13 14 rings", "6 6 18 23 26 27 29 rings" } } }, count { heavy-atom 29, 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 12 } } }