PC-Compounds ::= { { id { id cid 53347942 }, 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, 64, 65, 66, 67, 68 }, element { o, o, o, o, n, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 23, 24, 30, 33, 32, 34, 11, 22, 24, 14, 23, 57, 8, 9, 25, 26, 10, 26, 12, 13, 35, 15, 36, 37, 16, 38, 39, 18, 19, 40, 17, 41, 42, 17, 43, 44, 45, 46, 20, 47, 48, 21, 49, 50, 21, 51, 52, 53, 54, 23, 55, 56, 25, 58, 59, 27, 28, 29, 30, 60, 31, 61, 32, 32, 62, 63, 64, 65, 66, 67, 68 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, double, single, single, single, double, single, double, single, single, 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, 64, 65, 66, 67, 68 }, conformers { { x { { 36024, 10, -4 }, { 4098, 10, -4 }, { -75826, 10, -4 }, { -82939, 10, -4 }, { 24396, 10, -4 }, { 52659, 10, -4 }, { -887, 10, -3 }, { -19211, 10, -4 }, { -11927, 10, -4 }, { -25161, 10, -4 }, { 30511, 10, -4 }, { 23171, 10, -4 }, { 30941, 10, -4 }, { 61962, 10, -4 }, { 29143, 10, -4 }, { 36888, 10, -4 }, { 29582, 10, -4 }, { 70844, 10, -4 }, { 72029, 10, -4 }, { 82158, 10, -4 }, { 82636, 10, -4 }, { 33026, 10, -4 }, { 40383, 10, -4 }, { 11048, 10, -4 }, { 5383, 10, -4 }, { -29204, 10, -4 }, { -42999, 10, -4 }, { -52857, 10, -4 }, { -46571, 10, -4 }, { -66287, 10, -4 }, { -60002, 10, -4 }, { -6986, 10, -3 }, { -79432, 10, -4 }, { -85739, 10, -4 }, { 40887, 10, -4 }, { 12515, 10, -4 }, { 23724, 10, -4 }, { 36955, 10, -4 }, { 21048, 10, -4 }, { 56274, 10, -4 }, { 23274, 10, -4 }, { 39303, 10, -4 }, { 47494, 10, -4 }, { 36438, 10, -4 }, { 34528, 10, -4 }, { 19345, 10, -4 }, { 75067, 10, -4 }, { 6554, 10, -3 }, { 67628, 10, -4 }, { 76652, 10, -4 }, { 80143, 10, -4 }, { 9168, 10, -3 }, { 92552, 10, -4 }, { 80296, 10, -4 }, { 27067, 10, -4 }, { 39894, 10, -4 }, { 55513, 10, -4 }, { 5037, 10, -4 }, { 11111, 10, -4 }, { -50309, 10, -4 }, { -39149, 10, -4 }, { -62037, 10, -4 }, { -87177, 10, -4 }, { -83444, 10, -4 }, { -70789, 10, -4 }, { -81397, 10, -4 }, { -82737, 10, -4 }, { -96605, 10, -4 } }, y { { 12317, 10, -4 }, { -13763, 10, -4 }, { 13379, 10, -4 }, { -2442, 10, -4 }, { -7695, 10, -4 }, { 14677, 10, -4 }, { 10271, 10, -4 }, { 4775, 10, -4 }, { 17557, 10, -4 }, { 16928, 10, -4 }, { -20442, 10, -4 }, { -31744, 10, -4 }, { -22884, 10, -4 }, { 22298, 10, -4 }, { -45388, 10, -4 }, { -36544, 10, -4 }, { -47791, 10, -4 }, { 31204, 10, -4 }, { 13292, 10, -4 }, { 22099, 10, -4 }, { 10384, 10, -4 }, { 2083, 10, -4 }, { 10296, 10, -4 }, { -5325, 10, -4 }, { 8378, 10, -4 }, { 9226, 10, -4 }, { 6247, 10, -4 }, { 11291, 10, -4 }, { -1692, 10, -4 }, { 8397, 10, -4 }, { -4585, 10, -4 }, { 459, 10, -4 }, { 5361, 10, -4 }, { -10622, 10, -4 }, { -20331, 10, -4 }, { -32106, 10, -4 }, { -30123, 10, -4 }, { -15098, 10, -4 }, { -22366, 10, -4 }, { 28222, 10, -4 }, { -53281, 10, -4 }, { -4602, 10, -3 }, { -36677, 10, -4 }, { -38241, 10, -4 }, { -57348, 10, -4 }, { -48583, 10, -4 }, { 39241, 10, -4 }, { 3584, 10, -3 }, { 4103, 10, -4 }, { 18727, 10, -4 }, { 18406, 10, -4 }, { 27494, 10, -4 }, { 9211, 10, -4 }, { 1054, 10, -4 }, { 897, 10, -3 }, { -3101, 10, -4 }, { 12038, 10, -4 }, { 9835, 10, -4 }, { 16357, 10, -4 }, { 1751, 10, -3 }, { -5786, 10, -4 }, { -1081, 10, -3 }, { 10639, 10, -4 }, { -4282, 10, -4 }, { 3813, 10, -4 }, { -20622, 10, -4 }, { -5741, 10, -4 }, { -11908, 10, -4 } }, z { { -10057, 10, -4 }, { -4504, 10, -4 }, { -13021, 10, -4 }, { 8691, 10, -4 }, { 4923, 10, -4 }, { 6001, 10, -4 }, { 58, 10, -4 }, { 658, 10, -3 }, { -10768, 10, -4 }, { -11577, 10, -4 }, { 2033, 10, -4 }, { 9297, 10, -4 }, { -1307, 10, -3 }, { -1957, 10, -4 }, { 5949, 10, -4 }, { -16395, 10, -4 }, { -9115, 10, -4 }, { 665, 10, -3 }, { -9002, 10, -4 }, { 11389, 10, -4 }, { 1577, 10, -4 }, { 11621, 10, -4 }, { 1248, 10, -4 }, { 1224, 10, -4 }, { 4639, 10, -4 }, { -108, 10, -3 }, { 1398, 10, -4 }, { -7085, 10, -4 }, { 12297, 10, -4 }, { -4669, 10, -4 }, { 14714, 10, -4 }, { 623, 10, -3 }, { -24253, 10, -4 }, { 20036, 10, -4 }, { 5632, 10, -4 }, { 685, 10, -3 }, { 20135, 10, -4 }, { -17923, 10, -4 }, { -17711, 10, -4 }, { -9204, 10, -4 }, { 10781, 10, -4 }, { 10038, 10, -4 }, { -13592, 10, -4 }, { -27212, 10, -4 }, { -11183, 10, -4 }, { -12977, 10, -4 }, { 49, 10, -3 }, { 15029, 10, -4 }, { -13005, 10, -4 }, { -17335, 10, -4 }, { 21509, 10, -4 }, { 11721, 10, -4 }, { -2908, 10, -4 }, { 6837, 10, -4 }, { 17665, 10, -4 }, { 18396, 10, -4 }, { 15389, 10, -4 }, { 15477, 10, -4 }, { -156, 10, -4 }, { -15638, 10, -4 }, { 19108, 10, -4 }, { 23358, 10, -4 }, { -29885, 10, -4 }, { -20978, 10, -4 }, { -3079, 10, -3 }, { 18972, 10, -4 }, { 29371, 10, -4 }, { 20476, 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 "032E066600000002" }, { 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 { 878395, 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 { 50752, 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 { "10050765 1 18195529181709460920", "10165383 225 18342177804333151344", "10299344 5 15554735481611502108", "10319688 140 18199472073994642334", "10674148 151 15123792890500476656", "10835480 77 18187358801883779717", "11135926 11 18410003368839818551", "11181472 205 18057889048507954873", "11475781 23 17095798820634829101", "11719270 70 18334576854564175512", "12522641 33 18412265052322564198", "12539765 74 17385727997980423946", "13150687 139 18060148652566503838", "13533116 47 18131348562451042443", "13540713 4 18043523919677700612", "13540713 5 17630336229241774840", "13782708 43 18267022748643126871", "14118638 360 18272933778619457809", "14150023 79 18408886218583567850", "14461889 52 18113341933278722059", "15183329 4 11959742567841024512", "15328684 2 16773525347920629411", "15347591 1 18268432322275616185", "16990366 60 17900538974296559298", "19315958 150 18411987940821740075", "22149856 69 18263380139487062761", "22224240 67 18411136978587659360", "23081809 10 17632292329769225209", "23522609 53 17345773905595517809", "23559900 14 17823152132891035567", "24771750 20 17607263231316054757", "3178227 256 18339928211753121120", "335507 130 18188213199748610749", "4073 2 18333453123684285595", "4403749 210 18121498214055871584", "46194498 28 18267020557845711670", "4874694 18 18186795890647971059", "54076057 127 18202292389569638366", "5758199 1 18272091625462995608", "59682541 35 18260551172845352489", "6669772 16 18410014325391684462", "9962374 69 18057590002144920335" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64634, 10, -2 }, { 2722, 10, -2 }, { 431, 10, -2 }, { 157, 10, -2 }, { 2535, 10, -2 }, { 702, 10, -2 }, { -31, 10, -2 }, { -1684, 10, -2 }, { 254, 10, -2 }, { -112, 10, -1 }, { -69, 10, -2 }, { 259, 10, -2 }, { 31, 10, -2 }, { 33, 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 { 1356493, 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 { 364, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 78, 129, 8, 40, 118, 66, 103, 47, 68, 60, 86, 71, 84, 126, 77, 19, 131, 57, 107, 122, 46, 95, 80, 130, 63, 48, 108, 14, 81, 70, 69, 106, 113, 26, 53, 110, 58, 83, 82, 90, 27, 49, 128, 117, 37, 92, 28, 102, 121, 59, 124, 17, 18, 56, 99, 112, 23, 120, 109, 91, 72, 132, 76, 41, 74, 54, 30, 67, 133, 115, 21, 11, 44, 4, 93, 24, 114, 3, 34, 97, 61, 42, 101, 45, 75, 104, 33, 79, 105, 65, 35, 88, 6, 89, 52, 94, 87, 119, 50, 116, 73, 20, 39, 25, 125, 98, 38, 5, 32, 13, 51, 111, 12, 31, 62, 1, 10, 96, 16, 55, 22, 64, 43, 123, 7, 36, 100, 15, 85, 9, 29, 127 } } } } }, 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", "10 -0.23", "11 0.3", "14 0.3", "2 -0.57", "22 0.36", "23 0.57", "24 0.57", "25 0.32", "26 0.46", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 -0.15", "32 0.08", "33 0.28", "34 0.28", "4 -0.36", "5 -0.66", "57 0.37", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "7 0.58", "8 -0.71", "9 -0.42" } }, { 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 { 132, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 8 10 26 cation", "5 14 18 19 20 21 rings", "5 7 8 9 10 26 rings", "6 11 12 13 15 16 17 rings", "6 27 28 29 30 31 32 rings" } } }, count { heavy-atom 34, 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 2 } } }