PC-Compounds ::= { { id { id cid 57324992 }, 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 }, element { s, s, s, o, o, o, o, o, o, o, o, n, n, 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, 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, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 26, 28, 29, 31, 32, 33, 33, 33, 34, 35, 35, 37, 39, 39, 39 }, aid2 { 20, 25, 29, 37, 38, 22, 27, 47, 27, 28, 16, 39, 34, 35, 54, 36, 20, 22, 23, 21, 28, 44, 30, 33, 34, 17, 30, 31, 36, 52, 32, 38, 38, 58, 59, 21, 40, 22, 41, 24, 27, 25, 26, 42, 43, 29, 45, 46, 31, 30, 32, 37, 35, 48, 49, 36, 50, 51, 53, 55, 56, 57 }, order { single, single, double, single, single, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 1, top 12, bottom 21, below 40, parity any, type tetrahedral }, tetrahedral { center 21, above 13, top 20, bottom 22, below 41, parity any, type tetrahedral }, planar { left 16, ltop -1, lbottom 8, right 31, rtop 28, rbottom 32, parity any, 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 }, conformers { { x { { 2381, 10, -4 }, { -45019, 10, -4 }, { 4137, 10, -3 }, { 5808, 10, -4 }, { -20549, 10, -4 }, { -32246, 10, -4 }, { 40942, 10, -4 }, { 6993, 10, -3 }, { -49834, 10, -4 }, { -81253, 10, -4 }, { -25445, 10, -4 }, { -2402, 10, -4 }, { 29519, 10, -4 }, { -45026, 10, -4 }, { -23278, 10, -4 }, { 60812, 10, -4 }, { -19981, 10, -4 }, { 61504, 10, -4 }, { 67096, 10, -4 }, { 7117, 10, -4 }, { 17753, 10, -4 }, { 6581, 10, -4 }, { -15844, 10, -4 }, { -21612, 10, -4 }, { -13846, 10, -4 }, { -36348, 10, -4 }, { -23907, 10, -4 }, { 3984, 10, -3 }, { -38771, 10, -4 }, { -35274, 10, -4 }, { 50828, 10, -4 }, { 49992, 10, -4 }, { -58263, 10, -4 }, { -42283, 10, -4 }, { -68648, 10, -4 }, { -2839, 10, -3 }, { 38115, 10, -4 }, { 5817, 10, -3 }, { 80461, 10, -4 }, { 847, 10, -3 }, { 20698, 10, -4 }, { -19523, 10, -4 }, { -12357, 10, -4 }, { 30319, 10, -4 }, { -42425, 10, -4 }, { -39763, 10, -4 }, { -25734, 10, -4 }, { -61141, 10, -4 }, { -58426, 10, -4 }, { -66067, 10, -4 }, { -6971, 10, -3 }, { -10466, 10, -4 }, { 27958, 10, -4 }, { -87638, 10, -4 }, { 8761, 10, -3 }, { 85612, 10, -4 }, { 76563, 10, -4 }, { 77111, 10, -4 }, { 641, 10, -2 } }, y { { -31776, 10, -4 }, { 306, 10, -4 }, { 32211, 10, -4 }, { -2083, 10, -3 }, { -4269, 10, -4 }, { -23884, 10, -4 }, { -20347, 10, -4 }, { 1373, 10, -4 }, { 26493, 10, -4 }, { 707, 10, -3 }, { 3624, 10, -3 }, { -19396, 10, -4 }, { -14755, 10, -4 }, { 11098, 10, -4 }, { 11489, 10, -4 }, { -8926, 10, -4 }, { 21512, 10, -4 }, { 16727, 10, -4 }, { 38661, 10, -4 }, { -19155, 10, -4 }, { -23255, 10, -4 }, { -20762, 10, -4 }, { -18413, 10, -4 }, { -20062, 10, -4 }, { -24108, 10, -4 }, { -18326, 10, -4 }, { -16131, 10, -4 }, { -1425, 10, -3 }, { -4199, 10, -4 }, { 6828, 10, -4 }, { -4751, 10, -4 }, { 9439, 10, -4 }, { 494, 10, -3 }, { 21475, 10, -4 }, { 13639, 10, -4 }, { 27101, 10, -4 }, { 16133, 10, -4 }, { 2887, 10, -3 }, { -401, 10, -3 }, { -9097, 10, -4 }, { -33836, 10, -4 }, { -31508, 10, -4 }, { -15338, 10, -4 }, { -8923, 10, -4 }, { -2041, 10, -3 }, { -25466, 10, -4 }, { -2317, 10, -4 }, { 3684, 10, -4 }, { -5114, 10, -4 }, { 15667, 10, -4 }, { 23267, 10, -4 }, { 24898, 10, -4 }, { 12609, 10, -4 }, { 12937, 10, -4 }, { 3977, 10, -4 }, { -11958, 10, -4 }, { -7873, 10, -4 }, { 371, 10, -2 }, { 47918, 10, -4 } }, z { { -18578, 10, -4 }, { -31217, 10, -4 }, { -11039, 10, -4 }, { 26474, 10, -4 }, { 20286, 10, -4 }, { 19073, 10, -4 }, { -14069, 10, -4 }, { 10312, 10, -4 }, { 18716, 10, -4 }, { -446, 10, -3 }, { 17253, 10, -4 }, { 4416, 10, -4 }, { 566, 10, -3 }, { 1717, 10, -4 }, { -8022, 10, -4 }, { 7607, 10, -4 }, { 37, 10, -3 }, { -6231, 10, -4 }, { -13057, 10, -4 }, { -654, 10, -3 }, { 3881, 10, -4 }, { 14411, 10, -4 }, { 2761, 10, -4 }, { -9381, 10, -4 }, { -21891, 10, -4 }, { -12179, 10, -4 }, { 14845, 10, -4 }, { -3552, 10, -4 }, { -16489, 10, -4 }, { -7099, 10, -4 }, { 422, 10, -4 }, { -3962, 10, -4 }, { 2077, 10, -4 }, { 10487, 10, -4 }, { -4766, 10, -4 }, { 9654, 10, -4 }, { -6038, 10, -4 }, { -10006, 10, -4 }, { 18157, 10, -4 }, { -10705, 10, -4 }, { 3691, 10, -4 }, { -27625, 10, -4 }, { -2828, 10, -3 }, { 1396, 10, -3 }, { -3337, 10, -4 }, { -19762, 10, -4 }, { 28381, 10, -4 }, { 12598, 10, -4 }, { -2159, 10, -4 }, { -15186, 10, -4 }, { 337, 10, -4 }, { -632, 10, -4 }, { -4925, 10, -4 }, { -8861, 10, -4 }, { 20301, 10, -4 }, { 12675, 10, -4 }, { 27626, 10, -4 }, { -12575, 10, -4 }, { -15936, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036AB5C000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 982689, 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 { 96756, 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 { "10439779 11 18194676206559771688", "11411753 29 18195278631119916838", "11513181 2 18059867116922142134", "14251764 38 18411142424669390228", "15001296 14 18410295817347577084", "15064981 113 17560814268695887236", "15064981 194 18263656228221330446", "15163728 17 18202293476143545878", "15968369 153 18130786801971603129", "16112460 7 18334017203183217044", "18393751 57 18338246990113477187", "21033648 144 18186518812852621942", "21033648 29 17240766237522949502", "22122407 14 18334299794713651146", "2838139 119 18188197750134172790", "3552219 110 18335702814975600855", "469060 322 15864360193945329459", "6036956 94 18335712692520011173", "6371009 1 18338503184801478376", "6700243 42 17199407115285184742" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72735, 10, -2 }, { 1864, 10, -2 }, { 44, 10, -1 }, { 227, 10, -2 }, { 1725, 10, -2 }, { 221, 10, -2 }, { -9, 10, -2 }, { 1355, 10, -2 }, { -27, 10, -2 }, { 176, 10, -2 }, { -29, 10, -2 }, { -139, 10, -2 }, { -61, 10, -2 }, { -348, 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 { 1523586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4138, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 99, 169, 124, 50, 119, 6, 12, 199, 117, 94, 83, 114, 195, 203, 72, 55, 37, 171, 43, 178, 64, 173, 63, 156, 163, 147, 158, 168, 121, 33, 137, 132, 174, 159, 201, 139, 182, 60, 142, 101, 97, 39, 204, 152, 185, 116, 91, 90, 148, 135, 88, 198, 110, 184, 48, 84, 102, 78, 98, 44, 13, 66, 107, 129, 17, 164, 59, 180, 67, 146, 191, 155, 123, 200, 70, 15, 141, 143, 122, 62, 49, 170, 186, 51, 87, 20, 103, 125, 93, 19, 160, 86, 190, 95, 16, 165, 205, 113, 120, 52, 189, 130, 45, 183, 25, 96, 106, 177, 145, 134, 196, 138, 71, 9, 161, 18, 100, 131, 40, 111, 23, 73, 115, 193, 149, 80, 38, 81, 188, 8, 166, 79, 133, 82, 85, 92, 192, 10, 30, 65, 32, 176, 61, 127, 153, 140, 172, 197, 57, 75, 179, 22, 157, 68, 5, 187, 11, 144, 46, 194, 47, 128, 53, 104, 162, 14, 4, 74, 109, 26, 150, 54, 58, 3, 105, 42, 112, 151, 202, 76, 167, 77, 108, 41, 136, 126, 175, 7, 89, 35, 21, 34, 24, 27, 181, 56, 2, 118, 31, 36, 69, 154, 29, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.45", "10 -0.68", "11 -0.57", "12 -0.39", "13 -0.65", "14 -0.42", "15 -0.51", "16 -0.51", "17 -0.37", "18 -0.57", "19 -0.88", "2 -0.38", "20 0.44", "21 0.28", "22 0.58", "23 0.12", "24 -0.28", "25 0.37", "26 0.2", "27 0.71", "28 0.63", "29 0.32", "3 -0.08", "30 0.51", "31 0.54", "32 0.14", "33 0.3", "34 0.63", "35 0.28", "36 0.63", "37 -0.11", "38 0.46", "39 0.28", "4 -0.57", "44 0.37", "47 0.5", "5 -0.65", "52 0.37", "53 0.15", "54 0.4", "58 0.4", "59 0.4", "6 -0.57", "7 -0.57", "8 -0.22", "9 -0.57" } }, { 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 { 116, 10, -1 } }, { 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 { "19", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 13 donor", "1 16 acceptor", "1 17 donor", "1 19 donor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 18 19 38 cation", "3 5 6 27 anion", "4 12 20 21 22 rings", "5 3 18 32 37 38 rings", "6 1 12 20 23 24 25 rings", "6 14 15 17 30 34 36 rings" } } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 210 } } }