PC-Compounds ::= { { id { id cid 69951493 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 27, 29, 28, 30, 12, 13, 16, 14, 17, 44, 20, 22, 20, 23, 23, 56, 57, 10, 11, 14, 15, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 18, 20, 45, 46, 19, 47, 48, 21, 49, 50, 51, 52, 53, 24, 25, 24, 26, 27, 54, 28, 55, 28, 58, 59, 60, 61, 62, 63 }, order { double, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 37433, 10, -4 }, { -5081, 10, -3 }, { -5104, 10, -3 }, { 34442, 10, -4 }, { 7316, 10, -4 }, { -20303, 10, -4 }, { -12479, 10, -4 }, { -19744, 10, -4 }, { 30181, 10, -4 }, { 26807, 10, -4 }, { 41078, 10, -4 }, { 23706, 10, -4 }, { 37694, 10, -4 }, { 17574, 10, -4 }, { 35535, 10, -4 }, { 40332, 10, -4 }, { -4752, 10, -4 }, { 50895, 10, -4 }, { 56333, 10, -4 }, { -13072, 10, -4 }, { 67504, 10, -4 }, { -27752, 10, -4 }, { -20052, 10, -4 }, { -27962, 10, -4 }, { -35544, 10, -4 }, { -35789, 10, -4 }, { -43354, 10, -4 }, { -43479, 10, -4 }, { -50114, 10, -4 }, { -50584, 10, -4 }, { 35504, 10, -4 }, { 18536, 10, -4 }, { 42844, 10, -4 }, { 50561, 10, -4 }, { 14432, 10, -4 }, { 22208, 10, -4 }, { 46083, 10, -4 }, { 29015, 10, -4 }, { 20175, 10, -4 }, { 13835, 10, -4 }, { 29071, 10, -4 }, { 45344, 10, -4 }, { 36818, 10, -4 }, { 10701, 10, -4 }, { -10866, 10, -4 }, { -2464, 10, -4 }, { 46528, 10, -4 }, { 59061, 10, -4 }, { 48267, 10, -4 }, { 60201, 10, -4 }, { 63983, 10, -4 }, { 7109, 10, -3 }, { 75965, 10, -4 }, { -35113, 10, -4 }, { -35554, 10, -4 }, { -13532, 10, -4 }, { -28333, 10, -4 }, { -56645, 10, -4 }, { -40019, 10, -4 }, { -54005, 10, -4 }, { -57206, 10, -4 }, { -54509, 10, -4 }, { -40559, 10, -4 } }, y { { 24663, 10, -4 }, { 13952, 10, -4 }, { 2671, 10, -3 }, { 5629, 10, -4 }, { -32362, 10, -4 }, { -18564, 10, -4 }, { -17587, 10, -4 }, { -521, 10, -4 }, { -23392, 10, -4 }, { -13844, 10, -4 }, { -16933, 10, -4 }, { 388, 10, -4 }, { -2622, 10, -4 }, { -26533, 10, -4 }, { -36652, 10, -4 }, { 1789, 10, -3 }, { -35314, 10, -4 }, { 22915, 10, -4 }, { 36298, 10, -4 }, { -22983, 10, -4 }, { 41586, 10, -4 }, { -7552, 10, -4 }, { -658, 10, -3 }, { -1007, 10, -4 }, { -2267, 10, -4 }, { 10501, 10, -4 }, { 9172, 10, -4 }, { 15565, 10, -4 }, { 6805, 10, -4 }, { 32638, 10, -4 }, { -13351, 10, -4 }, { -17587, 10, -4 }, { -23038, 10, -4 }, { -16679, 10, -4 }, { 74, 10, -3 }, { 6795, 10, -4 }, { 1456, 10, -4 }, { -2386, 10, -4 }, { -3344, 10, -3 }, { -17403, 10, -4 }, { -40849, 10, -4 }, { -35168, 10, -4 }, { -44174, 10, -4 }, { -41136, 10, -4 }, { -42356, 10, -4 }, { -40361, 10, -4 }, { 23995, 10, -4 }, { 15622, 10, -4 }, { 43731, 10, -4 }, { 35435, 10, -4 }, { 43001, 10, -4 }, { 51228, 10, -4 }, { 34643, 10, -4 }, { -761, 10, -3 }, { 15294, 10, -4 }, { -4865, 10, -4 }, { 3338, 10, -4 }, { 11993, 10, -4 }, { 7037, 10, -4 }, { -3385, 10, -4 }, { 41357, 10, -4 }, { 25882, 10, -4 }, { 36344, 10, -4 } }, z { { 15487, 10, -4 }, { 21267, 10, -4 }, { -3418, 10, -4 }, { 2495, 10, -4 }, { 4031, 10, -4 }, { 4545, 10, -4 }, { -18226, 10, -4 }, { -32699, 10, -4 }, { 3881, 10, -4 }, { 15571, 10, -4 }, { -4996, 10, -4 }, { 10945, 10, -4 }, { -9193, 10, -4 }, { -4397, 10, -4 }, { 9589, 10, -4 }, { 559, 10, -3 }, { -3621, 10, -4 }, { -3927, 10, -4 }, { 764, 10, -4 }, { -5945, 10, -4 }, { -8122, 10, -4 }, { 254, 10, -3 }, { -1989, 10, -3 }, { -9884, 10, -4 }, { 12804, 10, -4 }, { -11866, 10, -4 }, { 10912, 10, -4 }, { -1435, 10, -4 }, { 33589, 10, -4 }, { -16388, 10, -4 }, { 22277, 10, -4 }, { 21709, 10, -4 }, { -13937, 10, -4 }, { 543, 10, -4 }, { 5122, 10, -4 }, { 19696, 10, -4 }, { -1486, 10, -3 }, { -15871, 10, -4 }, { -1253, 10, -3 }, { -9123, 10, -4 }, { 17366, 10, -4 }, { 14266, 10, -4 }, { 1724, 10, -4 }, { 795, 10, -3 }, { 2156, 10, -4 }, { -13088, 10, -4 }, { -13915, 10, -4 }, { -4322, 10, -4 }, { 1065, 10, -4 }, { 10997, 10, -4 }, { -18389, 10, -4 }, { -4387, 10, -4 }, { -8312, 10, -4 }, { 22253, 10, -4 }, { -21569, 10, -4 }, { -3943, 10, -3 }, { -36411, 10, -4 }, { 40685, 10, -4 }, { 37834, 10, -4 }, { 3258, 10, -3 }, { -16166, 10, -4 }, { -24065, 10, -4 }, { -18787, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042B600500000005" }, { 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 { 1002359, 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 { 61075, 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 { "10369192 42 17969513786874436460", "10615611 76 17559678331039049043", "10794284 68 17416416574915134991", "11135609 201 18194122039254528960", "12655364 74 16525009636918426612", "12788726 201 17059793121370144224", "13828863 39 18270696341170544707", "14251764 75 18341902912902975968", "14347329 18 18050281768247283488", "14705955 166 17172078414421771013", "151778 21 18410012100614150546", "16067690 210 16702029676943514536", "16991981 162 17274537749801296557", "19304152 47 18041850647827284440", "21033648 29 17895198758056996417", "21033650 10 14764347115863026219", "21388113 180 18337104579719372149", "21458453 9 18189075208064149059", "21475661 188 18047746006227132999", "21864079 5 18341041969481267502", "22122407 14 18051978022304027033", "23559900 14 16520493521935533759", "38570 142 18200892750312205084", "469060 322 17169546535163312979", "474 4 18129091217877217575", "50677037 204 17395850329681395124", "5252454 2 18341328989381596128", "57724786 102 18201169745084021249", "6034566 193 18412261774439850533", "7288768 16 18114460179628020882", "7808743 9 18265893756063938146" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57487, 10, -2 }, { 1445, 10, -2 }, { 518, 10, -2 }, { 227, 10, -2 }, { 522, 10, -2 }, { 92, 10, -2 }, { 33, 10, -2 }, { 1861, 10, -2 }, { 268, 10, -2 }, { 718, 10, -2 }, { -57, 10, -2 }, { -38, 10, -1 }, { 49, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1204359, 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 { 3246, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 130, 9, 58, 101, 25, 33, 140, 133, 40, 105, 10, 127, 86, 126, 18, 121, 64, 57, 88, 7, 114, 120, 89, 144, 14, 44, 27, 38, 81, 124, 46, 100, 34, 24, 51, 22, 3, 59, 50, 37, 36, 113, 12, 71, 73, 129, 39, 99, 55, 32, 47, 78, 142, 116, 20, 62, 13, 26, 93, 54, 21, 42, 96, 43, 17, 104, 30, 119, 90, 139, 131, 16, 98, 97, 115, 65, 23, 118, 66, 19, 83, 141, 135, 45, 134, 109, 2, 15, 136, 63, 29, 85, 49, 102, 138, 56, 94, 48, 6, 67, 8, 108, 35, 123, 11, 125, 137, 84, 87, 79, 76, 80, 4, 128, 52, 103, 143, 111, 122, 68, 77, 91, 72, 110, 92, 60, 31, 106, 95, 132, 70, 82, 69, 41, 75, 107, 28, 74, 112, 61, 53, 117, 1 } } } } }, 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 { "28", "1 -0.57", "12 0.3", "13 0.3", "14 0.27", "16 0.57", "17 0.41", "18 0.06", "2 -0.36", "20 0.48", "22 0.31", "23 0.41", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 0.28", "3 -0.36", "30 0.28", "4 -0.66", "44 0.36", "5 -0.9", "54 0.15", "55 0.15", "56 0.4", "57 0.4", "6 -0.62", "7 -0.62", "8 -0.9" } }, { 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 { 102, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 8 donor", "3 6 7 20 cation", "3 7 8 23 cation", "6 22 24 25 26 27 28 rings", "6 4 9 10 11 12 13 rings", "6 6 7 20 22 23 24 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 13 } } }