PC-Compounds ::= { { id { id cid 54710236 }, 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 { s, o, o, o, o, o, n, n, n, 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, 1, 2, 2, 3, 4, 5, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 5, 6, 25, 17, 44, 14, 20, 9, 10, 11, 14, 20, 24, 43, 49, 50, 12, 30, 31, 13, 18, 16, 32, 33, 17, 19, 15, 17, 20, 21, 34, 35, 22, 36, 23, 37, 38, 39, 40, 23, 41, 42, 25, 26, 27, 28, 45, 29, 46, 29, 47, 48 }, order { single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 1, above 5, top 6, bottom 25, below -1, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -38892, 10, -4 }, { -3465, 10, -4 }, { 13547, 10, -4 }, { -8127, 10, -4 }, { -3568, 10, -3 }, { -51962, 10, -4 }, { 27204, 10, -4 }, { -191, 10, -2 }, { -27681, 10, -4 }, { 38134, 10, -4 }, { 2898, 10, -3 }, { 49135, 10, -4 }, { 18542, 10, -4 }, { 15387, 10, -4 }, { 4342, 10, -4 }, { 60466, 10, -4 }, { 5958, 10, -4 }, { 40944, 10, -4 }, { 20322, 10, -4 }, { -8299, 10, -4 }, { 70978, 10, -4 }, { 42543, 10, -4 }, { 32231, 10, -4 }, { -3266, 10, -3 }, { -42639, 10, -4 }, { -35937, 10, -4 }, { -55898, 10, -4 }, { -49196, 10, -4 }, { -59176, 10, -4 }, { 41998, 10, -4 }, { 34151, 10, -4 }, { 53333, 10, -4 }, { 44732, 10, -4 }, { 65172, 10, -4 }, { 56425, 10, -4 }, { 49334, 10, -4 }, { 12503, 10, -4 }, { 75439, 10, -4 }, { 78986, 10, -4 }, { 66626, 10, -4 }, { 51833, 10, -4 }, { 33405, 10, -4 }, { -17179, 10, -4 }, { 853, 10, -4 }, { -28877, 10, -4 }, { -63923, 10, -4 }, { -51765, 10, -4 }, { -69498, 10, -4 }, { -19746, 10, -4 }, { -33372, 10, -4 } }, y { { -12912, 10, -4 }, { -15794, 10, -4 }, { 23266, 10, -4 }, { 21849, 10, -4 }, { -21328, 10, -4 }, { -17896, 10, -4 }, { 456, 10, -3 }, { 5324, 10, -4 }, { -33041, 10, -4 }, { 11291, 10, -4 }, { -8989, 10, -4 }, { 15934, 10, -4 }, { -15506, 10, -4 }, { 1158, 10, -3 }, { 4419, 10, -4 }, { 23227, 10, -4 }, { -8325, 10, -4 }, { -15982, 10, -4 }, { -2886, 10, -3 }, { 11615, 10, -4 }, { 28261, 10, -4 }, { -29207, 10, -4 }, { -35651, 10, -4 }, { 9397, 10, -4 }, { 2105, 10, -4 }, { 20985, 10, -4 }, { 6402, 10, -4 }, { 25283, 10, -4 }, { 17991, 10, -4 }, { 4838, 10, -4 }, { 20084, 10, -4 }, { 7572, 10, -4 }, { 22687, 10, -4 }, { 16474, 10, -4 }, { 31726, 10, -4 }, { -11551, 10, -4 }, { -34428, 10, -4 }, { 19967, 10, -4 }, { 33426, 10, -4 }, { 3529, 10, -3 }, { -34452, 10, -4 }, { -45961, 10, -4 }, { -3128, 10, -4 }, { -20022, 10, -4 }, { 27221, 10, -4 }, { 973, 10, -4 }, { 34305, 10, -4 }, { 2134, 10, -3 }, { -3157, 10, -3 }, { -40359, 10, -4 } }, z { { -14363, 10, -4 }, { 15108, 10, -4 }, { -6361, 10, -4 }, { 13629, 10, -4 }, { -1009, 10, -4 }, { -19835, 10, -4 }, { -5261, 10, -4 }, { 937, 10, -4 }, { -4059, 10, -4 }, { -12262, 10, -4 }, { -1087, 10, -4 }, { -2774, 10, -4 }, { 5663, 10, -4 }, { -2879, 10, -4 }, { 4328, 10, -4 }, { -10029, 10, -4 }, { 8341, 10, -4 }, { -3566, 10, -4 }, { 9773, 10, -4 }, { 6893, 10, -4 }, { -262, 10, -4 }, { 572, 10, -4 }, { 7245, 10, -4 }, { 1304, 10, -4 }, { -5161, 10, -4 }, { 8341, 10, -4 }, { -4588, 10, -4 }, { 8913, 10, -4 }, { 245, 10, -3 }, { -20235, 10, -4 }, { -17474, 10, -4 }, { 2911, 10, -4 }, { 4682, 10, -4 }, { -17266, 10, -4 }, { -1565, 10, -3 }, { -8832, 10, -4 }, { 14869, 10, -4 }, { 5319, 10, -4 }, { -5646, 10, -4 }, { 6913, 10, -4 }, { -1461, 10, -4 }, { 10447, 10, -4 }, { -4367, 10, -4 }, { 2272, 10, -3 }, { 1362, 10, -3 }, { -9498, 10, -4 }, { 14389, 10, -4 }, { 2899, 10, -4 }, { 2164, 10, -4 }, { 167, 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 "0342CFDC00000001" }, { 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 { 841131, 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 { 40621, 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 { "10074138 170 15538634525618838233", "10411042 1 17613438849195938706", "10595046 47 18412544301731099437", "10622 236 18199163171462391735", "11135609 187 18335984263676234840", "11135926 11 18335696161332118310", "12107183 9 17835806296541240513", "12236239 1 18269838618958698305", "12788726 201 17774730744831928593", "13140716 1 18188221927169824202", "13540713 4 18043278849682749298", "13631057 29 18197214961047377263", "13726171 33 17774736328062553369", "14790565 3 18195253204754859569", "14931854 50 18339070597041480135", "15001296 14 18336546010579663083", "15250474 111 18342446033229995991", "15537594 2 18343308084932165983", "18608769 82 18190749824497713195", "20511986 3 18341322319055266421", "20554085 129 18272642490280734320", "20612939 158 18261676961188358033", "21033648 144 18113897156697033311", "21033648 29 16443345330561795639", "21054139 6 18340202020186282460", "21781055 127 16772685291457215481", "22182313 1 18044969920019746106", "22393880 68 18201721794510802036", "23522609 53 17986974989391320113", "23559900 14 18200866263191096170", "24771293 8 18338789036819219570", "3004659 81 18269272361458465719", "4073 2 18335145318596150608", "4149490 64 18186524289083753987", "463206 1 18335986384909550579", "5104073 3 18113909238202478688", "563151 97 18335985376098436900", "67856867 119 18410853218830453816", "9981440 41 18189344627146352234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55637, 10, -2 }, { 1484, 10, -2 }, { 417, 10, -2 }, { 122, 10, -2 }, { 1, 10, -2 }, { 2, 10, 0 }, { 18, 10, -2 }, { -854, 10, -2 }, { 363, 10, -2 }, { 379, 10, -2 }, { -43, 10, -2 }, { -74, 10, -2 }, { 21, 10, -2 }, { -313, 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 { 1177548, 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 { 3122, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 67, 69, 44, 39, 22, 3, 72, 10, 45, 85, 52, 59, 76, 60, 19, 24, 55, 73, 43, 86, 35, 21, 62, 46, 23, 68, 70, 57, 65, 78, 41, 34, 64, 71, 18, 14, 88, 81, 47, 40, 80, 51, 25, 15, 4, 42, 31, 8, 53, 49, 87, 84, 54, 56, 5, 63, 13, 30, 61, 26, 74, 20, 38, 58, 9, 7, 11, 66, 28, 29, 33, 37, 6, 89, 48, 2, 36, 82, 77, 17, 83, 27, 50, 16, 75, 79, 32 } } } } }, 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 { "38", "1 0.49", "10 0.3", "11 0.12", "13 0.03", "14 0.62", "15 0.03", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.62", "22 -0.15", "23 -0.15", "24 0.12", "25 0.06", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "36 0.15", "37 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.37", "44 0.45", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.36", "5 0.05", "50 0.36", "6 -0.5", "7 -0.48", "8 -0.55", "9 -0.82" } }, { 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 { 8, 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 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 8 donor", "6 11 13 18 19 22 23 rings", "6 24 25 26 27 28 29 rings", "6 7 11 13 14 15 17 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }