PC-Compounds ::= { { id { id cid 53653665 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 10, 41, 10, 4, 7, 8, 10, 5, 9, 16, 6, 17, 18, 11, 12, 13, 14, 15, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 7, bottom 8, below 10, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 9, below 16, parity any, type tetrahedral } }, 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 }, conformers { { x { { 21246, 10, -4 }, { 31008, 10, -4 }, { 11359, 10, -4 }, { -2982, 10, -4 }, { -14674, 10, -4 }, { -28626, 10, -4 }, { 13224, 10, -4 }, { 13504, 10, -4 }, { -4403, 10, -4 }, { 22313, 10, -4 }, { -27173, 10, -4 }, { -33278, 10, -4 }, { -39428, 10, -4 }, { 11363, 10, -4 }, { 26547, 10, -4 }, { -3762, 10, -4 }, { -12138, 10, -4 }, { -15879, 10, -4 }, { 562, 10, -3 }, { 6798, 10, -4 }, { 23774, 10, -4 }, { 11746, 10, -4 }, { 5121, 10, -4 }, { -11051, 10, -4 }, { -8055, 10, -4 }, { -23137, 10, -4 }, { -36928, 10, -4 }, { -20711, 10, -4 }, { -28063, 10, -4 }, { -439, 10, -2 }, { -32252, 10, -4 }, { -36546, 10, -4 }, { -49051, 10, -4 }, { -40954, 10, -4 }, { 20112, 10, -4 }, { 10049, 10, -4 }, { 2494, 10, -4 }, { 35113, 10, -4 }, { 27253, 10, -4 }, { 275, 10, -2 }, { 28191, 10, -4 } }, y { { 5356, 10, -4 }, { 15367, 10, -4 }, { 1046, 10, -4 }, { 6012, 10, -4 }, { -846, 10, -4 }, { -1444, 10, -4 }, { -14627, 10, -4 }, { 5081, 10, -4 }, { 21332, 10, -4 }, { 8029, 10, -4 }, { -10033, 10, -4 }, { 12601, 10, -4 }, { -7806, 10, -4 }, { -20033, 10, -4 }, { -20035, 10, -4 }, { 3688, 10, -4 }, { -11179, 10, -4 }, { 4134, 10, -4 }, { -195, 10, -2 }, { -47, 10, -3 }, { 3227, 10, -4 }, { 15766, 10, -4 }, { 26457, 10, -4 }, { 25401, 10, -4 }, { 24489, 10, -4 }, { -19948, 10, -4 }, { -11535, 10, -4 }, { -542, 10, -3 }, { 16203, 10, -4 }, { 12434, 10, -4 }, { 19834, 10, -4 }, { -17931, 10, -4 }, { -8499, 10, -4 }, { -1915, 10, -4 }, { -18284, 10, -4 }, { -30919, 10, -4 }, { -16057, 10, -4 }, { -154, 10, -2 }, { -30861, 10, -4 }, { -18352, 10, -4 }, { 9901, 10, -4 } }, z { { 17474, 10, -4 }, { -298, 10, -4 }, { -4068, 10, -4 }, { 745, 10, -4 }, { -7027, 10, -4 }, { -75, 10, -4 }, { -2852, 10, -4 }, { -18929, 10, -4 }, { -295, 10, -4 }, { 4229, 10, -4 }, { 12673, 10, -4 }, { 417, 10, -3 }, { -8917, 10, -4 }, { 11444, 10, -4 }, { -8274, 10, -4 }, { 11392, 10, -4 }, { -9475, 10, -4 }, { -16744, 10, -4 }, { -9036, 10, -4 }, { -25571, 10, -4 }, { -22255, 10, -4 }, { -20551, 10, -4 }, { 1373, 10, -4 }, { 7326, 10, -4 }, { -10122, 10, -4 }, { 1033, 10, -3 }, { 17457, 10, -4 }, { 20194, 10, -4 }, { 13071, 10, -4 }, { 6924, 10, -4 }, { -3981, 10, -4 }, { -1196, 10, -3 }, { -3723, 10, -4 }, { -18028, 10, -4 }, { 17769, 10, -4 }, { 11053, 10, -4 }, { 16395, 10, -4 }, { -328, 10, -3 }, { -6711, 10, -4 }, { -19039, 10, -4 }, { 22701, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0332B0A100000017" }, { 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 { 541628, 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 { 40729, 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 { "10219947 1 17968369139044625404", "107287 299 18342460369577089370", "12382932 28 18334294279701238929", "12423570 1 16090663541189634646", "12491281 212 16342878661958459073", "12932764 1 17988374714720872693", "13296908 3 18341615897681859607", "14178342 30 18336269024196672331", "15775835 57 18131635599309966431", "15852999 172 17749936860731116299", "16945 1 17987509480252393304", "18186145 218 17749393624777478911", "19786989 88 17023198166304627205", "20201158 50 18114176458509767707", "20279233 1 17603299362995277807", "20645477 70 18341888568097270975", "20653091 64 18197781007788003624", "20711985 344 17679018193030079045", "21501502 16 18200035031936182481", "21730867 7 18410290311209585294", "23419403 2 17254492415417734920", "23552423 10 18187373077763708133", "23557571 272 17603861217637243117", "2748010 2 18338794516232118557", "3248919 1 18040439910326891685", "549884 4 11383833800465603667", "568465 68 18118417364915224369", "581208 293 18411410743633648543", "7364860 26 18271808978012720062", "8030462 33 18409738352515220533", "81228 2 18189052010782661389" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29695, 10, -2 }, { 565, 10, -2 }, { 206, 10, -2 }, { 138, 10, -2 }, { 397, 10, -2 }, { 16, 10, -2 }, { -2, 10, -2 }, { 61, 10, -2 }, { -16, 10, -2 }, { -96, 10, -2 }, { 21, 10, -2 }, { -38, 10, -2 }, { 16, 10, -2 }, { 13, 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 { 565405, 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 { 1853, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 23, 116, 193, 45, 73, 40, 131, 126, 28, 187, 109, 118, 155, 148, 168, 151, 82, 181, 98, 157, 144, 172, 38, 91, 201, 166, 99, 69, 75, 65, 192, 111, 137, 60, 143, 58, 34, 89, 180, 128, 26, 141, 50, 195, 51, 207, 84, 20, 10, 4, 205, 191, 142, 147, 101, 173, 203, 48, 179, 88, 171, 6, 161, 12, 120, 105, 92, 132, 119, 182, 136, 2, 44, 66, 63, 204, 56, 125, 71, 102, 29, 86, 8, 129, 185, 5, 100, 158, 43, 3, 85, 186, 113, 95, 97, 206, 184, 117, 127, 19, 163, 183, 87, 199, 31, 64, 47, 80, 27, 70, 169, 190, 189, 104, 124, 59, 156, 123, 1, 57, 39, 54, 152, 130, 122, 67, 53, 36, 200, 146, 149, 115, 22, 21, 140, 167, 196, 41, 139, 77, 46, 107, 197, 33, 30, 106, 62, 160, 154, 16, 177, 83, 81, 37, 74, 11, 153, 76, 176, 9, 194, 159, 150, 18, 79, 24, 188, 13, 55, 94, 32, 14, 90, 202, 174, 52, 17, 72, 114, 134, 170, 145, 15, 138, 178, 35, 198, 68, 78, 7, 175, 110, 42, 112, 162, 165, 103, 164, 25, 108, 96, 61, 93, 49, 135, 121, 133 } } } } }, 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 { "5", "1 -0.65", "10 0.66", "2 -0.57", "3 0.06", "41 0.5" } }, { 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 { 5, 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 2 acceptor", "1 8 hydrophobe", "1 9 hydrophobe", "3 1 2 10 anion", "3 7 14 15 hydrophobe", "4 6 11 12 13 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }