PC-Compounds ::= { { id { id cid 46188955 }, 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, 52 }, element { cl, 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, c, c, 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, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 29, 16, 19, 12, 15, 47, 20, 30, 9, 12, 13, 8, 14, 21, 10, 10, 31, 32, 11, 12, 14, 17, 18, 33, 16, 23, 24, 34, 35, 20, 36, 22, 37, 20, 22, 25, 26, 38, 39, 40, 41, 42, 43, 44, 27, 45, 28, 46, 29, 48, 29, 49, 50, 51, 52 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -100305, 10, -4 }, { 55672, 10, -4 }, { -3318, 10, -4 }, { 81114, 10, -4 }, { 40419, 10, -4 }, { 197, 10, -4 }, { -41287, 10, -4 }, { -34095, 10, -4 }, { -8419, 10, -4 }, { -21685, 10, -4 }, { -20815, 10, -4 }, { -7232, 10, -4 }, { 14132, 10, -4 }, { -33621, 10, -4 }, { 77784, 10, -4 }, { 6263, 10, -3 }, { 20442, 10, -4 }, { 2175, 10, -3 }, { 41987, 10, -4 }, { 3437, 10, -3 }, { -55219, 10, -4 }, { 35677, 10, -4 }, { 85606, 10, -4 }, { 82055, 10, -4 }, { -62546, 10, -4 }, { -61836, 10, -4 }, { -76487, 10, -4 }, { -75777, 10, -4 }, { -83103, 10, -4 }, { 31909, 10, -4 }, { -6598, 10, -4 }, { -6617, 10, -4 }, { -37522, 10, -4 }, { 60141, 10, -4 }, { 60033, 10, -4 }, { 143, 10, -2 }, { 17744, 10, -4 }, { 40913, 10, -4 }, { 83019, 10, -4 }, { 96399, 10, -4 }, { 8356, 10, -3 }, { 77417, 10, -4 }, { 92881, 10, -4 }, { 79447, 10, -4 }, { -57996, 10, -4 }, { -5652, 10, -3 }, { 90694, 10, -4 }, { -82076, 10, -4 }, { -80804, 10, -4 }, { 25845, 10, -4 }, { 25862, 10, -4 }, { 38401, 10, -4 } }, y { { -431, 10, -4 }, { -2454, 10, -4 }, { 24145, 10, -4 }, { 264, 10, -4 }, { -25737, 10, -4 }, { 422, 10, -4 }, { 129, 10, -3 }, { -10273, 10, -4 }, { -11881, 10, -4 }, { -5635, 10, -4 }, { 8182, 10, -4 }, { 12592, 10, -4 }, { -336, 10, -4 }, { 12759, 10, -4 }, { 7603, 10, -4 }, { 9962, 10, -4 }, { -12776, 10, -4 }, { 11349, 10, -4 }, { -1845, 10, -4 }, { -1353, 10, -3 }, { 89, 10, -3 }, { 10594, 10, -4 }, { 20733, 10, -4 }, { -699, 10, -4 }, { 1276, 10, -3 }, { -11389, 10, -4 }, { 12351, 10, -4 }, { -11799, 10, -4 }, { 7, 10, -3 }, { -37184, 10, -4 }, { -17611, 10, -4 }, { -17721, 10, -4 }, { 22829, 10, -4 }, { 15716, 10, -4 }, { 15611, 10, -4 }, { -21681, 10, -4 }, { 21372, 10, -4 }, { 20091, 10, -4 }, { 26473, 10, -4 }, { 18892, 10, -4 }, { 26936, 10, -4 }, { -10626, 10, -4 }, { -2425, 10, -4 }, { 4262, 10, -4 }, { 22603, 10, -4 }, { -20868, 10, -4 }, { -1406, 10, -4 }, { 21675, 10, -4 }, { -21437, 10, -4 }, { -37782, 10, -4 }, { -37675, 10, -4 }, { -46003, 10, -4 } }, z { { -56, 10, -4 }, { 74, 10, -4 }, { 177, 10, -4 }, { -11895, 10, -4 }, { -72, 10, -4 }, { 39, 10, -4 }, { 4, 10, -4 }, { -61, 10, -4 }, { -44, 10, -4 }, { -2, 10, -3 }, { 65, 10, -4 }, { 104, 10, -4 }, { 48, 10, -4 }, { 8, 10, -3 }, { -82, 10, -4 }, { 15, 10, -3 }, { -16, 10, -4 }, { 125, 10, -4 }, { 67, 10, -4 }, { -8, 10, -4 }, { -13, 10, -4 }, { 134, 10, -4 }, { -546, 10, -4 }, { 12035, 10, -4 }, { 52, 10, -4 }, { -92, 10, -4 }, { 4, 10, -3 }, { -104, 10, -4 }, { -38, 10, -4 }, { -147, 10, -4 }, { -9179, 10, -4 }, { 9026, 10, -4 }, { 137, 10, -4 }, { 9161, 10, -4 }, { -8902, 10, -4 }, { -73, 10, -4 }, { 181, 10, -4 }, { 199, 10, -4 }, { -9517, 10, -4 }, { -1049, 10, -4 }, { 8241, 10, -4 }, { 11911, 10, -4 }, { 11958, 10, -4 }, { 21441, 10, -4 }, { 114, 10, -4 }, { -144, 10, -4 }, { -11818, 10, -4 }, { 91, 10, -4 }, { -166, 10, -4 }, { 8956, 10, -4 }, { -9268, 10, -4 }, { -193, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02C0C99B00000003" }, { 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 { 1250141, 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 { 56136, 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 { "10 15 18186518808483723250", "10050765 1 18122344580031964200", "10162869 55 18335697282534977351", "10165383 225 18411980287358888200", "10299344 5 18408603664783653601", "10580692 12 18411138018713471913", "11135926 11 18339631300226021038", "11315181 36 18273498966957208969", "11638347 137 16588299467800972880", "11719270 70 18410008828587594930", "12013929 94 18270683181845047055", "12838862 33 18339908381788342516", "13383665 225 17970086473618971580", "13533116 47 18271804579903295275", "13617811 41 18261121764210244964", "14118638 360 18059579040016337217", "14251764 18 18408038511374742586", "14251764 46 18410573998036359525", "15131766 46 15504653947374945542", "15347591 1 18120089490199425276", "15439362 3 17980759660803108896", "15461852 350 16773508946041457461", "1577012 14 18059299751869128945", "15840311 113 18113621218840626092", "15849732 13 18273215309303740285", "16087824 20 18410855435477274669", "16120349 18 18336263526623306564", "18335252 98 18408887326267989579", "18608769 82 18409445912028086561", "19841028 212 18262516996419905682", "20771845 140 16558743457370957126", "20771845 171 17749400235555619710", "21049683 271 18413108389519266097", "21267235 1 18413111666594389877", "22224240 67 18260546745287607058", "22311459 1 18410292523613874600", "232437 2 18409730664128283970", "23559900 14 18339356465321334688", "249057 3 16200429208281971664", "3004659 81 18259987041981431715", "335352 9 18411417341267898357", "335507 130 18335704975127463319", "33684 2 18410573989446431433", "4073 2 18187651327326247955", "4325135 7 18409449193377943101", "45377200 153 16199862973295950215", "5758199 1 18341895203905833674", "59520757 100 17895204367506779834", "59682541 35 18333732450602653568", "67123 10 18410574002336601573", "99344 41 18408885135813822935" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58084, 10, -2 }, { 3, 10, 1 }, { 226, 10, -2 }, { 68, 10, -2 }, { 1173, 10, -2 }, { 157, 10, -2 }, { 2, 10, -2 }, { -586, 10, -2 }, { 44, 10, -2 }, { -273, 10, -2 }, { -4, 10, -2 }, { -67, 10, -2 }, { 0, 10, 0 }, { -9, 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 { 1263082, 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 { 322, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 54, 68, 8, 44, 29, 70, 56, 14, 19, 63, 37, 51, 49, 26, 42, 50, 35, 45, 20, 60, 43, 58, 59, 52, 34, 31, 47, 38, 57, 16, 66, 40, 53, 30, 41, 36, 55, 33, 24, 32, 61, 28, 62, 46, 17, 11, 67, 23, 65, 22, 6, 25, 69, 9, 15, 10, 12, 48, 64, 18, 13, 39, 71, 4, 27, 2, 1, 5, 21, 7 } } } } }, 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 -0.18", "10 0.11", "11 -0.09", "12 0.72", "13 0.12", "14 -0.3", "15 0.28", "16 0.28", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 -0.02", "22 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.57", "30 0.28", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.68", "45 0.15", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.36", "6 -0.48", "7 0.59", "8 -0.71", "9 0.48" } }, { 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 { 64, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 8 acceptor", "3 15 23 24 hydrophobe", "5 6 9 10 11 12 rings", "5 7 8 10 11 14 rings", "6 13 17 18 19 20 22 rings", "6 21 25 26 27 28 29 rings" } } }, count { heavy-atom 30, 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 } } }