PC-Compounds ::= { { id { id cid 44484726 }, 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, 69, 70, 71, 72, 73 }, element { cl, s, o, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 5, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 35, 6, 7, 10, 27, 14, 20, 19, 22, 60, 34, 15, 17, 19, 16, 24, 28, 34, 63, 34, 36, 66, 14, 15, 18, 39, 16, 40, 41, 42, 43, 44, 22, 23, 45, 46, 47, 48, 21, 21, 26, 25, 49, 50, 51, 52, 53, 54, 55, 56, 28, 57, 29, 58, 30, 31, 29, 59, 32, 61, 33, 62, 35, 64, 35, 65, 37, 38, 67, 68, 69, 70, 71, 72, 73 }, order { single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 18, bottom 15, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 16, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 9, top 23, bottom 22, below 45, parity counterclockwise, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 5741, 10, -4 }, { -10611, 10, -4 }, { -2052, 10, -4 }, { -15991, 10, -4 }, { -10928, 10, -4 }, { -15187, 10, -4 }, { -19518, 10, -4 }, { 1268, 10, -4 }, { 3368, 10, -4 }, { 448, 10, -3 }, { -1843, 10, -4 }, { -1053, 10, -4 }, { 16324, 10, -4 }, { 11071, 10, -4 }, { 16492, 10, -4 }, { 9489, 10, -4 }, { 322, 10, -4 }, { 30422, 10, -4 }, { -5789, 10, -4 }, { -155, 10, -3 }, { -3322, 10, -4 }, { -12492, 10, -4 }, { -795, 10, -4 }, { 1538, 10, -3 }, { -3499, 10, -4 }, { -2, 10, -3 }, { -6001, 10, -4 }, { -1751, 10, -4 }, { -28, 10, -4 }, { -6201, 10, -4 }, { -2172, 10, -4 }, { -257, 10, -3 }, { 146, 10, -3 }, { -383, 10, -4 }, { 1261, 10, -4 }, { 134, 10, -4 }, { -8211, 10, -4 }, { 14755, 10, -4 }, { 9842, 10, -4 }, { 18174, 10, -4 }, { 23593, 10, -4 }, { 20068, 10, -4 }, { 18928, 10, -4 }, { 2492, 10, -4 }, { 8555, 10, -4 }, { 37395, 10, -4 }, { 3053, 10, -3 }, { 34264, 10, -4 }, { -21347, 10, -4 }, { -14392, 10, -4 }, { -1134, 10, -4 }, { 7889, 10, -4 }, { -9793, 10, -4 }, { 11446, 10, -4 }, { 2027, 10, -3 }, { 22855, 10, -4 }, { -4968, 10, -4 }, { 1113, 10, -4 }, { 1274, 10, -4 }, { -19163, 10, -4 }, { -9107, 10, -4 }, { -1901, 10, -4 }, { -317, 10, -3 }, { -2762, 10, -4 }, { 4434, 10, -4 }, { -1674, 10, -4 }, { -3729, 10, -4 }, { -4797, 10, -4 }, { -18737, 10, -4 }, { -7638, 10, -4 }, { 20652, 10, -4 }, { 1918, 10, -3 }, { 15788, 10, -4 } }, y { { -23574, 10, -4 }, { -15322, 10, -4 }, { 8421, 10, -4 }, { 33406, 10, -4 }, { 40382, 10, -4 }, { -28147, 10, -4 }, { -3873, 10, -4 }, { -30289, 10, -4 }, { 35053, 10, -4 }, { -11348, 10, -4 }, { -7001, 10, -4 }, { -19668, 10, -4 }, { 23175, 10, -4 }, { 8597, 10, -4 }, { 29732, 10, -4 }, { 2435, 10, -4 }, { 48625, 10, -4 }, { 23816, 10, -4 }, { 28391, 10, -4 }, { 4642, 10, -4 }, { 14222, 10, -4 }, { 48856, 10, -4 }, { 57849, 10, -4 }, { -21464, 10, -4 }, { 10342, 10, -4 }, { -8829, 10, -4 }, { -17648, 10, -4 }, { -3095, 10, -4 }, { -12659, 10, -4 }, { -6852, 10, -4 }, { -30279, 10, -4 }, { -8683, 10, -4 }, { -32111, 10, -4 }, { -19952, 10, -4 }, { -21314, 10, -4 }, { -31508, 10, -4 }, { -30102, 10, -4 }, { -34224, 10, -4 }, { 29028, 10, -4 }, { 2459, 10, -4 }, { 38088, 10, -4 }, { 22591, 10, -4 }, { 2405, 10, -4 }, { 8498, 10, -4 }, { 52093, 10, -4 }, { 175, 10, -2 }, { 2062, 10, -3 }, { 34075, 10, -4 }, { 45601, 10, -4 }, { 59011, 10, -4 }, { 68289, 10, -4 }, { 56769, 10, -4 }, { 56192, 10, -4 }, { -31499, 10, -4 }, { -21162, 10, -4 }, { -19466, 10, -4 }, { 17761, 10, -4 }, { -16398, 10, -4 }, { -23232, 10, -4 }, { 40936, 10, -4 }, { 3077, 10, -4 }, { -38816, 10, -4 }, { 486, 10, -4 }, { -177, 10, -4 }, { -42007, 10, -4 }, { -10641, 10, -4 }, { -4002, 10, -3 }, { -21665, 10, -4 }, { -28332, 10, -4 }, { -39177, 10, -4 }, { -35563, 10, -4 }, { -25892, 10, -4 }, { -433, 10, -2 } }, z { { 90069, 10, -4 }, { 29983, 10, -4 }, { 4042, 10, -4 }, { -20559, 10, -4 }, { 16419, 10, -4 }, { 24962, 10, -4 }, { 2948, 10, -3 }, { -48219, 10, -4 }, { -7605, 10, -4 }, { 2251, 10, -3 }, { -49287, 10, -4 }, { -6862, 10, -3 }, { 10452, 10, -4 }, { 9953, 10, -4 }, { -3554, 10, -4 }, { 23855, 10, -4 }, { -3213, 10, -4 }, { 16446, 10, -4 }, { -15836, 10, -4 }, { -9109, 10, -4 }, { -19122, 10, -4 }, { 5093, 10, -4 }, { -15284, 10, -4 }, { 23376, 10, -4 }, { -3255, 10, -3 }, { -1246, 10, -3 }, { 46924, 10, -4 }, { -35891, 10, -4 }, { -25871, 10, -4 }, { 55753, 10, -4 }, { 51438, 10, -4 }, { 69095, 10, -4 }, { 6478, 10, -3 }, { -54653, 10, -4 }, { 73608, 10, -4 }, { -76814, 10, -4 }, { -89483, 10, -4 }, { -80108, 10, -4 }, { 17021, 10, -4 }, { 4215, 10, -4 }, { -39, 10, -2 }, { -11057, 10, -4 }, { 29392, 10, -4 }, { 29706, 10, -4 }, { 3156, 10, -4 }, { 1084, 10, -3 }, { 26904, 10, -4 }, { 16264, 10, -4 }, { -426, 10, -4 }, { 874, 10, -3 }, { -11964, 10, -4 }, { -21878, 10, -4 }, { -21266, 10, -4 }, { 21533, 10, -4 }, { 3315, 10, -3 }, { 15632, 10, -4 }, { -40368, 10, -4 }, { -4764, 10, -4 }, { -27696, 10, -4 }, { 21559, 10, -4 }, { 52442, 10, -4 }, { 44728, 10, -4 }, { -56041, 10, -4 }, { 7586, 10, -3 }, { 68156, 10, -4 }, { -73231, 10, -4 }, { -71079, 10, -4 }, { -95585, 10, -4 }, { -87015, 10, -4 }, { -95581, 10, -4 }, { -70973, 10, -4 }, { -85682, 10, -4 }, { -86145, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.02" }, value sval "02A6C87600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1028571, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60966, 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 { "10100884 174 15597133685335312979", "10411042 1 15744345166472347077", "10675989 125 15737885690442413397", "11115154 58 15597977019131462669", "11135609 149 14588877249271624660", "11297750 10 15091315489900720028", "11497681 19 15602480614348704826", "11552529 35 15172949722572946657", "11607047 74 14802809316570707279", "11621639 148 15165626082100280843", "131258 43 15889026620311523784", "13248334 5 15377023719200805821", "13540713 5 16607645369911857620", "13631057 29 15599666929685416979", "13782708 43 15249511062362696170", "14068700 675 15741812918284551762", "14068700 686 15608677487858531026", "14394314 77 15818938183080049911", "14856354 85 15394193525476255456", "15876981 60 15961930718260227424", "15968369 26 14938486766457816557", "16991971 28 15814433530954023934", "16992752 21 16105764500015325330", "16993427 108 15600790733711619542", "20771845 65 15745754818084316789", "21796203 349 17109526296153849247", "23523766 6 15667785046839191668", "23523788 1 15683559852365469194", "255183 451 15455548576271144621", "3627633 1 15602480614232594724", "44280117 145 15748851970262008962", "4461854 278 15892408795700437814", "497634 4 15530707712333452200", "57527293 21 15240235324403344314", "6004065 56 15595443795817934823", "6057620 51 15885368446310536955", "6673363 416 16250445962381062728", "6700243 42 16619195821724510496", "9962374 69 15308901255883058222" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7326, 10, -1 }, { 2036, 10, -2 }, { 728, 10, -2 }, { 155, 10, -2 }, { 601, 10, -2 }, { 1022, 10, -2 }, { 74, 10, -2 }, { -4069, 10, -2 }, { -7, 10, -2 }, { 576, 10, -2 }, { -6, 10, -1 }, { -58, 10, -2 }, { 92, 10, -2 }, { -122, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1507644, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4227, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.02" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 77, 60, 70, 75, 51, 61, 86, 52, 6, 79, 92, 33, 3, 71, 43, 42, 87, 34, 37, 53, 91, 18, 56, 66, 21, 95, 97, 46, 48, 39, 69, 67, 58, 78, 15, 64, 81, 44, 85, 49, 38, 11, 65, 29, 19, 40, 23, 88, 26, 94, 80, 45, 62, 10, 47, 57, 68, 36, 72, 63, 35, 74, 50, 83, 82, 9, 84, 96, 90, 16, 20, 93, 59, 27, 54, 76, 24, 55, 5, 8, 7, 25, 14, 4, 32, 31, 28, 89, 30, 13, 17, 22, 2, 73, 41, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.18", "10 -0.85", "11 -0.55", "12 -0.73", "14 0.28", "15 0.3", "16 0.36", "17 0.3", "19 0.54", "2 1.45", "20 0.08", "21 0.09", "22 0.28", "24 0.36", "25 -0.15", "26 -0.15", "27 -0.01", "28 0.12", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.69", "35 0.18", "36 0.3", "4 -0.57", "5 -0.68", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "60 0.4", "61 0.15", "62 0.15", "63 0.37", "64 0.15", "65 0.15", "66 0.37", "7 -0.65", "8 -0.57", "9 -0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 36 37 38 hydrophobe", "6 20 21 25 26 28 29 rings", "6 27 30 31 32 33 35 rings" } } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }