PC-Compounds ::= { { id { id cid 60152157 }, 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 }, element { s, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 12, 19, 11, 13, 14, 15, 21, 38, 29, 39, 30, 40, 31, 41, 12, 20, 12, 18, 24, 17, 22, 23, 17, 21, 14, 42, 43, 44, 45, 18, 32, 25, 26, 27, 46, 47, 20, 34, 35, 28, 25, 48, 28, 49, 33, 51, 50, 30, 52, 29, 53, 54, 31, 31, 33, 55, 56, 36, 57, 37, 58, 37, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 22, ltop 10, lbottom 48, right 25, rtop 16, rbottom 50, parity same, type planar } }, 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 }, conformers { { x { { 68453, 10, -4 }, { -9035, 10, -4 }, { 872, 10, -3 }, { -20067, 10, -4 }, { -54348, 10, -4 }, { -31056, 10, -4 }, { -39146, 10, -4 }, { 582, 10, -2 }, { 43669, 10, -4 }, { -42316, 10, -4 }, { -218, 10, -2 }, { 55887, 10, -4 }, { -752, 10, -3 }, { 7215, 10, -4 }, { 2015, 10, -3 }, { -49721, 10, -4 }, { -29305, 10, -4 }, { 31948, 10, -4 }, { 78092, 10, -4 }, { 70899, 10, -4 }, { -27305, 10, -4 }, { -50152, 10, -4 }, { -47819, 10, -4 }, { 43592, 10, -4 }, { -53481, 10, -4 }, { -42072, 10, -4 }, { -53822, 10, -4 }, { -40316, 10, -4 }, { -50275, 10, -4 }, { -38527, 10, -4 }, { -42627, 10, -4 }, { 20073, 10, -4 }, { 31795, 10, -4 }, { 91083, 10, -4 }, { 76945, 10, -4 }, { 96834, 10, -4 }, { 89875, 10, -4 }, { -26428, 10, -4 }, { -62131, 10, -4 }, { -27281, 10, -4 }, { -26879, 10, -4 }, { -13039, 10, -4 }, { -11499, 10, -4 }, { 11352, 10, -4 }, { 1234, 10, -3 }, { -2487, 10, -3 }, { 32256, 10, -4 }, { -53666, 10, -4 }, { -57953, 10, -4 }, { -5922, 10, -3 }, { 52404, 10, -4 }, { -39159, 10, -4 }, { -59906, 10, -4 }, { -45236, 10, -4 }, { 10914, 10, -4 }, { 31737, 10, -4 }, { 96576, 10, -4 }, { 71599, 10, -4 }, { 106881, 10, -4 }, { 9451, 10, -3 }, { -28798, 10, -4 }, { -3518, 10, -3 }, { -19247, 10, -4 }, { -64437, 10, -4 }, { -71712, 10, -4 }, { -5648, 10, -3 }, { -214, 10, -2 }, { -20785, 10, -4 }, { -36013, 10, -4 }, { -18447, 10, -4 }, { -2718, 10, -3 }, { -25493, 10, -4 } }, y { { -14488, 10, -4 }, { 21207, 10, -4 }, { -8213, 10, -4 }, { 42983, 10, -4 }, { -10479, 10, -4 }, { -37886, 10, -4 }, { -32949, 10, -4 }, { 5091, 10, -4 }, { -14441, 10, -4 }, { 227, 10, -2 }, { 25361, 10, -4 }, { -7066, 10, -4 }, { 789, 10, -3 }, { 5076, 10, -4 }, { -14811, 10, -4 }, { -6775, 10, -4 }, { 18574, 10, -4 }, { -768, 10, -3 }, { -33, 10, -3 }, { 9094, 10, -4 }, { 36273, 10, -4 }, { 15628, 10, -4 }, { 33614, 10, -4 }, { -28333, 10, -4 }, { 2513, 10, -4 }, { -18083, 10, -4 }, { -4259, 10, -4 }, { 404, 10, -2 }, { -13051, 10, -4 }, { -26879, 10, -4 }, { -24361, 10, -4 }, { -28703, 10, -4 }, { -35464, 10, -4 }, { 225, 10, -3 }, { 21533, 10, -4 }, { 14639, 10, -4 }, { 2417, 10, -3 }, { 54022, 10, -4 }, { 1295, 10, -4 }, { -39718, 10, -4 }, { -30342, 10, -4 }, { 6629, 10, -4 }, { 582, 10, -4 }, { 12197, 10, -4 }, { 6548, 10, -4 }, { 10277, 10, -4 }, { 3115, 10, -4 }, { 21582, 10, -4 }, { 36933, 10, -4 }, { -1816, 10, -4 }, { -34225, 10, -4 }, { -19521, 10, -4 }, { 4566, 10, -4 }, { 48775, 10, -4 }, { -3431, 10, -3 }, { -46287, 10, -4 }, { -5143, 10, -4 }, { 29051, 10, -4 }, { 16839, 10, -4 }, { 33751, 10, -4 }, { 62004, 10, -4 }, { 50843, 10, -4 }, { 5817, 10, -3 }, { 1793, 10, -4 }, { 782, 10, -4 }, { 10357, 10, -4 }, { -48942, 10, -4 }, { -31627, 10, -4 }, { -41174, 10, -4 }, { -30785, 10, -4 }, { -20551, 10, -4 }, { -38026, 10, -4 } }, z { { -837, 10, -3 }, { -382, 10, -4 }, { 11582, 10, -4 }, { 1299, 10, -3 }, { 21789, 10, -4 }, { -9834, 10, -4 }, { 16188, 10, -4 }, { 4925, 10, -4 }, { 2737, 10, -4 }, { -15606, 10, -4 }, { -3125, 10, -4 }, { 551, 10, -4 }, { 4384, 10, -4 }, { 6607, 10, -4 }, { 8261, 10, -4 }, { -14278, 10, -4 }, { -12727, 10, -4 }, { 613, 10, -3 }, { -6382, 10, -4 }, { 1028, 10, -4 }, { 3598, 10, -4 }, { -25613, 10, -4 }, { -8884, 10, -4 }, { 1476, 10, -4 }, { -25082, 10, -4 }, { -17139, 10, -4 }, { -1185, 10, -4 }, { 719, 10, -4 }, { 9047, 10, -4 }, { -6908, 10, -4 }, { 6186, 10, -4 }, { 7, 10, -1 }, { 361, 10, -3 }, { -11046, 10, -4 }, { 3858, 10, -4 }, { -8107, 10, -4 }, { -753, 10, -4 }, { 19401, 10, -4 }, { 2385, 10, -3 }, { -23468, 10, -4 }, { 22973, 10, -4 }, { 13785, 10, -4 }, { -2758, 10, -4 }, { 13846, 10, -4 }, { -2995, 10, -4 }, { -18183, 10, -4 }, { 7348, 10, -4 }, { -34001, 10, -4 }, { -11018, 10, -4 }, { -33235, 10, -4 }, { -867, 10, -4 }, { -27495, 10, -4 }, { 496, 10, -4 }, { 5541, 10, -4 }, { 8659, 10, -4 }, { 2691, 10, -4 }, { -16794, 10, -4 }, { 9594, 10, -4 }, { -11622, 10, -4 }, { 1437, 10, -4 }, { 12284, 10, -4 }, { 25169, 10, -4 }, { 26551, 10, -4 }, { 34544, 10, -4 }, { 18565, 10, -4 }, { 21408, 10, -4 }, { -23964, 10, -4 }, { -26979, 10, -4 }, { -29919, 10, -4 }, { 16004, 10, -4 }, { 27858, 10, -4 }, { 30626, 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 "0395D95D00000016" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1724678, 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 { 60989, 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 { "10454371 7 18410291402643209004", "10462674 296 17625244691252033582", "10669705 176 18335139779143471086", "11200772 71 18409720742843637854", "11621639 254 18194686093505473988", "12821665 9 18409163294864758764", "14856354 85 15410621431701745950", "15064986 266 18337957775277949775", "15274700 242 17604141515687400755", "15276724 80 18410296869641029395", "15289351 153 18410286988344899242", "15361156 5 18411412934273022615", "19246450 95 8286209357462716820", "20766409 102 18189347934235123396", "21895439 516 17988371352326373254", "335507 130 18335146414425123852", "4073 2 18335138644470296872", "437795 83 18410575093907420612", "4616759 239 17894623803327293138", "469060 322 15430618147335319539", "50677037 204 18187926110590716380", "5265222 85 18263637373800392381", "6036956 94 18194955237225012821", "70634741 139 18260546718948337997" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 80741, 10, -2 }, { 2538, 10, -2 }, { 616, 10, -2 }, { 21, 10, -1 }, { 6728, 10, -2 }, { 317, 10, -2 }, { -18, 10, -2 }, { 881, 10, -2 }, { -592, 10, -2 }, { -779, 10, -2 }, { 138, 10, -2 }, { -483, 10, -2 }, { -41, 10, -2 }, { -8, 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 { 174803, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4456, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 22, 79, 31, 67, 33, 3, 13, 62, 7, 56, 20, 76, 6, 66, 80, 68, 47, 46, 11, 55, 18, 26, 27, 29, 51, 71, 1, 45, 34, 38, 69, 2, 77, 54, 41, 19, 59, 64, 8, 48, 32, 44, 58, 40, 37, 63, 9, 74, 17, 73, 39, 53, 61, 78, 15, 50, 35, 25, 43, 57, 52, 75, 12, 42, 24, 49, 60, 65, 70, 14, 72, 30, 28, 16, 36, 10, 23, 21, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "56", "1 -0.08", "10 0.03", "11 0.08", "12 0.33", "13 0.28", "14 0.28", "15 0.08", "16 0.03", "17 -0.15", "18 -0.15", "19 0.04", "2 -0.36", "20 0.23", "21 0.08", "22 -0.18", "23 -0.15", "24 -0.15", "25 -0.18", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.08", "31 0.08", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.28", "39 0.28", "4 -0.36", "40 0.28", "41 0.28", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "7 -0.36", "8 -0.57", "9 0.05" } }, { 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 { 12, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 1 8 12 19 20 rings", "6 10 11 17 21 23 28 rings", "6 16 26 27 29 30 31 rings", "6 19 20 34 35 36 37 rings", "6 9 15 18 24 32 33 rings" } } }, count { heavy-atom 41, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }