PC-Compounds ::= { { id { id cid 46907750 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 12, 20, 21, 10, 11, 13, 12, 35, 36, 13, 14, 13, 15, 8, 9, 12, 26, 10, 27, 28, 11, 29, 30, 31, 32, 33, 34, 16, 17, 16, 37, 38, 18, 19, 20, 39, 22, 40, 23, 24, 25, 41, 23, 42, 43, 44, 45, 46, 47, 48, 49 }, order { double, 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, double, single, single, double, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { -55342, 10, -4 }, { 44247, 10, -4 }, { -23129, 10, -4 }, { -50368, 10, -4 }, { 19, 10, -4 }, { -14994, 10, -4 }, { -45439, 10, -4 }, { -46816, 10, -4 }, { -30939, 10, -4 }, { -36717, 10, -4 }, { -21164, 10, -4 }, { -50827, 10, -4 }, { -12189, 10, -4 }, { 1033, 10, -3 }, { -4223, 10, -4 }, { 8798, 10, -4 }, { 23432, 10, -4 }, { 27562, 10, -4 }, { 3196, 10, -3 }, { 40221, 10, -4 }, { 36421, 10, -4 }, { 44618, 10, -4 }, { 4875, 10, -3 }, { 45073, 10, -4 }, { 30715, 10, -4 }, { -51578, 10, -4 }, { -56981, 10, -4 }, { -45208, 10, -4 }, { -2823, 10, -3 }, { -29515, 10, -4 }, { -37595, 10, -4 }, { -3917, 10, -3 }, { -22522, 10, -4 }, { -11077, 10, -4 }, { -53728, 10, -4 }, { -47173, 10, -4 }, { -6422, 10, -4 }, { 17138, 10, -4 }, { 20969, 10, -4 }, { 28915, 10, -4 }, { 28035, 10, -4 }, { 51253, 10, -4 }, { 58618, 10, -4 }, { 49003, 10, -4 }, { 3941, 10, -3 }, { 5374, 10, -3 }, { 24466, 10, -4 }, { 24667, 10, -4 }, { 38742, 10, -4 } }, y { { -10502, 10, -4 }, { -16401, 10, -4 }, { 7078, 10, -4 }, { -30456, 10, -4 }, { 10135, 10, -4 }, { 26555, 10, -4 }, { -9827, 10, -4 }, { 5342, 10, -4 }, { -13914, 10, -4 }, { 11694, 10, -4 }, { -7465, 10, -4 }, { -16735, 10, -4 }, { 14963, 10, -4 }, { 17969, 10, -4 }, { 33885, 10, -4 }, { 30058, 10, -4 }, { 1283, 10, -3 }, { 555, 10, -4 }, { 20132, 10, -4 }, { -4418, 10, -4 }, { -27836, 10, -4 }, { 15158, 10, -4 }, { 2884, 10, -4 }, { -37721, 10, -4 }, { -33962, 10, -4 }, { -13221, 10, -4 }, { 8195, 10, -4 }, { 9631, 10, -4 }, { -10655, 10, -4 }, { -24769, 10, -4 }, { 22559, 10, -4 }, { 9412, 10, -4 }, { -11615, 10, -4 }, { -10234, 10, -4 }, { -3617, 10, -3 }, { -35437, 10, -4 }, { 43227, 10, -4 }, { 3626, 10, -3 }, { -5078, 10, -4 }, { 29695, 10, -4 }, { -25104, 10, -4 }, { 20834, 10, -4 }, { -945, 10, -4 }, { -3309, 10, -3 }, { -46659, 10, -4 }, { -40776, 10, -4 }, { -26747, 10, -4 }, { -42807, 10, -4 }, { -36857, 10, -4 } }, z { { -11574, 10, -4 }, { -5986, 10, -4 }, { 2475, 10, -4 }, { -1253, 10, -4 }, { 1731, 10, -4 }, { -753, 10, -3 }, { 10187, 10, -4 }, { 9079, 10, -4 }, { 12705, 10, -4 }, { -503, 10, -4 }, { 2884, 10, -4 }, { -1999, 10, -4 }, { -1275, 10, -4 }, { -2057, 10, -4 }, { -11035, 10, -4 }, { -8535, 10, -4 }, { 1144, 10, -4 }, { -4036, 10, -4 }, { 9423, 10, -4 }, { -94, 10, -3 }, { -2579, 10, -4 }, { 12522, 10, -4 }, { 7339, 10, -4 }, { 5091, 10, -4 }, { -15278, 10, -4 }, { 18639, 10, -4 }, { 6112, 10, -4 }, { 19064, 10, -4 }, { 22843, 10, -4 }, { 12574, 10, -4 }, { 73, 10, -3 }, { -10937, 10, -4 }, { -7179, 10, -4 }, { 6164, 10, -4 }, { -8935, 10, -4 }, { 6988, 10, -4 }, { -1609, 10, -3 }, { -11581, 10, -4 }, { -10597, 10, -4 }, { 13613, 10, -4 }, { 3972, 10, -4 }, { 18981, 10, -4 }, { 9794, 10, -4 }, { 14206, 10, -4 }, { 7881, 10, -4 }, { -873, 10, -4 }, { -20636, 10, -4 }, { -13055, 10, -4 }, { -22151, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "02CBC16600000001" }, { 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 { 833952, 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 { 45671, 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 { "10928967 22 18121238501220299554", "11070050 100 13901919920071301076", "114674 6 18408325493069797986", "11963148 33 18335693949931304794", "12107183 9 17984153569238776913", "12422481 6 17774442676974865095", "12549972 3 17698978731790706496", "12596602 18 16845578659538097914", "12623949 98 18130799948993096950", "12892183 10 18060420230831424768", "13150687 139 17898878974437861644", "13402501 40 18410016503298507474", "13533116 47 18202567297635792705", "13544653 18 18341897415344986361", "13583140 156 17132108078723309865", "1361 2 18339360876390352331", "1454969 45 18264489667089433444", "14681488 357 17987254247816532086", "14863182 85 18263650735353738940", "14866123 147 17905613203146188593", "15352361 1 18408325475288041362", "15422964 175 18407759248623174772", "15927050 60 17183915108483713388", "1813 80 17458351844200782925", "19141452 34 18339367375055334961", "1979834 28 18340772662336330168", "20403669 9 18260546744538449513", "20645477 70 17971189468164315809", "20775530 9 18265628601768059234", "21033650 10 16516528768250446444", "21049683 118 12607125059000193765", "21197605 99 18198624534954880910", "21285901 2 18186514427717503092", "221490 88 18195807376274564894", "22224240 67 18057315288263878352", "23559900 14 18263640659355259076", "23572383 38 18335413603950152987", "3004659 81 17749108932675455060", "3117164 225 17914348878610242977", "312425 54 18131074809772646449", "314194 84 18337118980775935249", "316301 35 18264486196623690666", "3421961 26 18413110533302993288", "5104073 3 18202285766761307977", "5309563 4 18411984641733144014", "56633871 153 18338811026613782265", "613672 6 18187926226527913755", "621550 34 18340477963551707392", "7399639 24 18340473544156927864", "8863177 126 18340769230968969502", "9709674 26 18335143080865448328" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48283, 10, -2 }, { 128, 10, -1 }, { 451, 10, -2 }, { 116, 10, -2 }, { 683, 10, -2 }, { 19, 10, -1 }, { -2, 10, -2 }, { 1019, 10, -2 }, { 179, 10, -2 }, { -317, 10, -2 }, { -135, 10, -2 }, { -13, 10, -2 }, { 7, 10, -2 }, { 13, 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 { 1027758, 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 { 2664, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 134, 266, 37, 139, 65, 203, 254, 207, 44, 142, 222, 231, 77, 102, 235, 172, 224, 215, 110, 152, 241, 272, 256, 165, 94, 146, 220, 228, 61, 246, 53, 242, 84, 265, 194, 113, 123, 236, 129, 52, 60, 119, 76, 199, 206, 93, 149, 121, 107, 50, 182, 67, 264, 66, 250, 185, 181, 127, 130, 63, 117, 78, 176, 103, 198, 271, 19, 91, 27, 234, 221, 195, 209, 212, 68, 269, 98, 261, 118, 136, 23, 223, 197, 31, 25, 238, 232, 249, 189, 166, 201, 13, 92, 243, 85, 260, 59, 175, 196, 114, 99, 144, 56, 22, 62, 124, 34, 45, 122, 168, 155, 97, 255, 259, 12, 112, 252, 71, 32, 183, 263, 184, 131, 69, 20, 70, 262, 157, 137, 257, 15, 159, 171, 258, 105, 42, 116, 179, 192, 79, 86, 143, 39, 208, 244, 126, 170, 193, 190, 173, 251, 64, 73, 21, 151, 140, 87, 186, 169, 48, 164, 74, 240, 214, 156, 160, 57, 161, 226, 133, 147, 227, 14, 153, 101, 253, 154, 138, 108, 270, 187, 188, 81, 88, 191, 204, 268, 51, 115, 128, 177, 211, 47, 33, 245, 38, 106, 180, 205, 95, 237, 109, 158, 104, 120, 132, 150, 41, 18, 219, 55, 17, 43, 100, 162, 58, 135, 75, 247, 36, 267, 89, 163, 217, 111, 248, 145, 239, 35, 167, 125, 40, 16, 82, 225, 49, 90, 202, 7, 141, 178, 72, 5, 174, 46, 28, 3, 11, 200, 96, 30, 10, 83, 54, 148, 4, 213, 80, 216, 230, 2, 29, 229, 24, 233, 9, 26, 210, 218, 8, 6 } } } } }, 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", "10 0.37", "11 0.37", "12 0.57", "13 0.72", "14 0.31", "15 0.16", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.28", "22 -0.15", "23 -0.15", "3 -0.84", "35 0.37", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.8", "40 0.15", "42 0.15", "43 0.15", "5 -0.62", "6 -0.62", "7 0.06" } }, { 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 { 62, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "3 21 24 25 hydrophobe", "4 3 5 6 13 cation", "6 17 18 19 20 22 23 rings", "6 3 7 8 9 10 11 rings", "6 5 6 13 14 15 16 rings" } } }, count { heavy-atom 25, 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 } } }