PC-Compounds ::= { { id { id cid 70732926 }, 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 }, element { o, o, n, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 9, 11, 6, 8, 11, 7, 9, 12, 13, 20, 22, 7, 10, 24, 25, 26, 9, 27, 28, 29, 30, 31, 13, 14, 15, 16, 17, 32, 18, 33, 21, 34, 19, 35, 19, 36, 23, 21, 37, 38, 39, 40, 41, 42, 43, 44 }, order { double, double, 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, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 24, 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 }, conformers { { x { { -868, 10, -3 }, { 3171, 10, -3 }, { 13816, 10, -4 }, { -14368, 10, -4 }, { 46586, 10, -4 }, { 3753, 10, -4 }, { -9043, 10, -4 }, { 9154, 10, -4 }, { -548, 10, -3 }, { 1127, 10, -4 }, { 27375, 10, -4 }, { -28585, 10, -4 }, { 37389, 10, -4 }, { -33607, 10, -4 }, { -37341, 10, -4 }, { 3931, 10, -3 }, { -47385, 10, -4 }, { -5112, 10, -3 }, { -56142, 10, -4 }, { 54343, 10, -4 }, { 50038, 10, -4 }, { 48026, 10, -4 }, { -70876, 10, -4 }, { 7754, 10, -4 }, { -704, 10, -3 }, { -16242, 10, -4 }, { 15215, 10, -4 }, { 10754, 10, -4 }, { -2312, 10, -4 }, { -6442, 10, -4 }, { 10267, 10, -4 }, { -27188, 10, -4 }, { -33861, 10, -4 }, { 33729, 10, -4 }, { -51182, 10, -4 }, { -57846, 10, -4 }, { 62258, 10, -4 }, { 54195, 10, -4 }, { 5217, 10, -3 }, { 382, 10, -2 }, { 54772, 10, -4 }, { -74406, 10, -4 }, { -76235, 10, -4 }, { -73504, 10, -4 } }, y { { -21115, 10, -4 }, { 21899, 10, -4 }, { 6854, 10, -4 }, { 796, 10, -4 }, { -2883, 10, -4 }, { 1745, 10, -3 }, { 13077, 10, -4 }, { -696, 10, -3 }, { -9672, 10, -4 }, { 21695, 10, -4 }, { 10419, 10, -4 }, { -487, 10, -4 }, { -338, 10, -4 }, { -8922, 10, -4 }, { 6709, 10, -4 }, { -9551, 10, -4 }, { -1016, 10, -3 }, { 5469, 10, -4 }, { -2963, 10, -4 }, { -13585, 10, -4 }, { -17931, 10, -4 }, { 4487, 10, -4 }, { -4286, 10, -4 }, { 26199, 10, -4 }, { 11027, 10, -4 }, { 21296, 10, -4 }, { -13233, 10, -4 }, { -10177, 10, -4 }, { 13313, 10, -4 }, { 29595, 10, -4 }, { 25558, 10, -4 }, { -14304, 10, -4 }, { 1311, 10, -3 }, { -10177, 10, -4 }, { -16659, 10, -4 }, { 11081, 10, -4 }, { -17227, 10, -4 }, { -26213, 10, -4 }, { 14324, 10, -4 }, { 5421, 10, -4 }, { -909, 10, -4 }, { 3136, 10, -4 }, { -2818, 10, -4 }, { -14273, 10, -4 } }, z { { 2751, 10, -4 }, { -1379, 10, -4 }, { -2781, 10, -4 }, { -3404, 10, -4 }, { 7074, 10, -4 }, { -2207, 10, -4 }, { -9306, 10, -4 }, { -3822, 10, -4 }, { -561, 10, -4 }, { 12286, 10, -4 }, { -2254, 10, -4 }, { -1565, 10, -4 }, { -2763, 10, -4 }, { 8345, 10, -4 }, { -9697, 10, -4 }, { -1282, 10, -3 }, { 10124, 10, -4 }, { -7918, 10, -4 }, { 1993, 10, -4 }, { 345, 10, -3 }, { -8891, 10, -4 }, { 19436, 10, -4 }, { 3905, 10, -4 }, { -7488, 10, -4 }, { -19895, 10, -4 }, { -8613, 10, -4 }, { 2801, 10, -4 }, { -14173, 10, -4 }, { 18437, 10, -4 }, { 12716, 10, -4 }, { 16925, 10, -4 }, { 15241, 10, -4 }, { -17748, 10, -4 }, { -2206, 10, -3 }, { 17965, 10, -4 }, { -14351, 10, -4 }, { 9862, 10, -4 }, { -14455, 10, -4 }, { 17099, 10, -4 }, { 24132, 10, -4 }, { 26135, 10, -4 }, { 11133, 10, -4 }, { -5534, 10, -4 }, { 7558, 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 "04374C7E00000001" }, { 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 { 73074, 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 { 30447, 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 { "10670039 82 10735610141111793826", "11646440 116 18272375269492837619", "11796584 16 17821449070910058426", "12011746 2 18040715870824258471", "12166972 35 18260555541148956157", "12236239 1 16988843878487606319", "12403259 415 18114176445809690421", "12516196 113 18202844357286038881", "12596602 18 16343697759651511071", "12616971 3 18131629010941015213", "12670546 56 16988847150587989186", "12788726 201 18059590078562927072", "13533116 47 17632297852691349670", "13675066 3 18342451556346532420", "13685833 64 18409451384069713635", "13782708 43 18262521506921179371", "13862211 1 18408319986689414151", "14341114 176 18114751524866780149", "14341114 328 14979954774600858618", "14528608 73 11025797608677986291", "15183329 4 17240483585302719331", "15196674 1 18335423525424541183", "15788980 27 18413669114974020311", "15885798 251 18411421708943871360", "17349148 13 18131080328404642485", "17844677 252 17821732736526058757", "17980427 23 14405176301190546233", "1813 80 17675925404444708636", "19141452 34 18202560708961230119", "1979834 28 17918277532772694174", "20028762 73 18272931665453766319", "20832881 197 18342741810257605809", "21130935 74 18202004339478194907", "21150785 3 16370735837173451142", "21267235 1 18409737235370257230", "21279426 13 18265051345178205605", "21285901 2 18338243660885452358", "21682296 61 18270688545330824231", "2297311 6 17458068158038224541", "23175994 123 18412547613293471757", "23402539 116 17704069573563293421", "23522609 53 17460626682646643637", "23559900 14 18410577318790072988", "239999 70 18333732429713028298", "3004659 81 17894635846731731574", "3411729 13 18116432742750033500", "345986 75 17630886010830942546", "34797466 226 12901552346804494111", "4340502 62 14836408020887794341", "465052 167 18334299764327301798", "5104073 3 18337677545836526451", "59755656 215 17968095296562786555", "8988823 20 17203604896102927080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44665, 10, -2 }, { 1476, 10, -2 }, { 189, 10, -2 }, { 12, 10, -1 }, { 837, 10, -2 }, { 44, 10, -2 }, { -28, 10, -2 }, { -511, 10, -2 }, { -189, 10, -2 }, { -143, 10, -2 }, { -9, 10, -2 }, { -69, 10, -2 }, { 11, 10, -2 }, { 126, 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 { 957128, 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 { 2477, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 44, 58, 67, 31, 21, 57, 59, 32, 33, 50, 70, 29, 27, 38, 28, 69, 20, 34, 60, 25, 56, 36, 46, 48, 68, 15, 11, 42, 24, 65, 51, 54, 49, 12, 47, 73, 39, 37, 64, 2, 41, 63, 18, 16, 14, 40, 61, 72, 4, 35, 66, 19, 62, 3, 55, 7, 43, 23, 52, 30, 53, 26, 45, 71, 6, 9, 8, 17, 10, 13, 22, 5 } } } } }, 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 { "29", "1 -0.57", "11 0.71", "12 0.12", "13 -0.24", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.3", "21 -0.15", "22 0.26", "23 0.14", "3 -0.66", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.48", "5 0.05", "6 0.3", "7 0.3", "8 0.36", "9 0.57" } }, { 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 { 4, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 5 cation", "5 5 13 16 20 21 rings", "6 12 14 15 17 18 19 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 23, 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 2 } } }