PC-Compounds ::= { { id { id cid 45484408 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 2, 3, 10, 20, 23, 36, 23, 8, 11, 8, 14, 15, 13, 11, 12, 18, 16, 17, 19, 13, 23, 24, 16, 25, 17, 26, 27, 28, 21, 29, 22, 30, 31, 32, 33, 22, 34, 35 }, order { double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -5546, 10, -3 }, { -60044, 10, -4 }, { -59894, 10, -4 }, { 29554, 10, -4 }, { 40259, 10, -4 }, { 10186, 10, -4 }, { -10108, 10, -4 }, { 4326, 10, -4 }, { 31606, 10, -4 }, { -38001, 10, -4 }, { 23637, 10, -4 }, { 25131, 10, -4 }, { 11273, 10, -4 }, { -17123, 10, -4 }, { -1704, 10, -3 }, { -31069, 10, -4 }, { -30987, 10, -4 }, { 45624, 10, -4 }, { 30075, 10, -4 }, { -6015, 10, -3 }, { 51797, 10, -4 }, { 44009, 10, -4 }, { 32397, 10, -4 }, { 6108, 10, -4 }, { -11911, 10, -4 }, { -11746, 10, -4 }, { -36326, 10, -4 }, { -36186, 10, -4 }, { 52033, 10, -4 }, { 24199, 10, -4 }, { -71058, 10, -4 }, { -56188, 10, -4 }, { -56195, 10, -4 }, { 62629, 10, -4 }, { 48743, 10, -4 }, { 34464, 10, -4 } }, y { { -1344, 10, -4 }, { -13197, 10, -4 }, { 1053, 10, -4 }, { 3187, 10, -3 }, { 26278, 10, -4 }, { -1262, 10, -3 }, { -674, 10, -4 }, { -468, 10, -4 }, { -1626, 10, -4 }, { -1085, 10, -4 }, { -13221, 10, -4 }, { 1076, 10, -3 }, { 11413, 10, -4 }, { 6129, 10, -4 }, { -768, 10, -3 }, { 5923, 10, -4 }, { -7886, 10, -4 }, { -2625, 10, -4 }, { -25524, 10, -4 }, { 12725, 10, -4 }, { -15058, 10, -4 }, { -26519, 10, -4 }, { 23375, 10, -4 }, { 20928, 10, -4 }, { 11617, 10, -4 }, { -13, 10, -1 }, { 11339, 10, -4 }, { -13344, 10, -4 }, { 6122, 10, -4 }, { -34652, 10, -4 }, { 13164, 10, -4 }, { 21775, 10, -4 }, { 11488, 10, -4 }, { -15793, 10, -4 }, { -36261, 10, -4 }, { 40325, 10, -4 } }, z { { 41, 10, -3 }, { -6706, 10, -4 }, { 14069, 10, -4 }, { 812, 10, -3 }, { -11135, 10, -4 }, { 1055, 10, -4 }, { 137, 10, -4 }, { 53, 10, -4 }, { 23, 10, -4 }, { 306, 10, -4 }, { 1042, 10, -4 }, { -995, 10, -4 }, { -986, 10, -4 }, { 10091, 10, -4 }, { -9734, 10, -4 }, { 10177, 10, -4 }, { -9649, 10, -4 }, { 42, 10, -4 }, { 2054, 10, -4 }, { -941, 10, -3 }, { 1065, 10, -4 }, { 2072, 10, -4 }, { -2102, 10, -4 }, { -1865, 10, -4 }, { 179, 10, -2 }, { -17605, 10, -4 }, { 1799, 10, -3 }, { -17472, 10, -4 }, { -622, 10, -4 }, { 2855, 10, -4 }, { -9708, 10, -4 }, { -4766, 10, -4 }, { -19509, 10, -4 }, { 1101, 10, -4 }, { 288, 10, -3 }, { 7318, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B6097800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 699957, 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 { 4578, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 17531253811723894914", "10411042 1 18121217576988868306", "10595046 47 18341331188821693245", "10693767 8 18200887184509779270", "10912923 1 18060424633942393171", "11405975 8 18410575110744463587", "12107183 9 17837498453452014849", "12166972 35 18059574659497842304", "12236239 1 18131632274841911467", "12403259 415 17603863399559497165", "12616971 3 18201717358252502103", "12730499 353 18263091061932434360", "12788726 201 17417544565758485449", "13009979 54 17845099459134459162", "13140716 1 18264202694596288322", "13167823 11 18413668015737075655", "13533116 47 18411702101409170193", "13583140 156 18267312113136656425", "13760787 5 18343863321198144261", "13782708 43 17531245037206416819", "13785724 45 17839754663939455534", "13878862 14 18264747957373835805", "13911852 28 18048877399229225682", "13955234 65 18410291441202631544", "14170010 4 18409727370605734336", "14341114 176 18412830157284405563", "14739800 52 17274248569637940272", "15238133 3 17131840837162164619", "15250474 111 18129931395021631319", "15788980 27 18409166598074059963", "17349148 13 17417808414015151045", "17834072 33 18412825806941308327", "17844677 252 18335424543669569485", "1813 80 18198071279074443350", "18222031 100 18269839727324108506", "18335252 98 18117002285430352851", "18681886 176 18131626786222081298", "200 152 18343297042386729139", "20028762 73 18273210872239507438", "20511986 3 17987780995247228981", "20554085 129 17915171546185872576", "20612939 158 18408608071631148012", "20645477 70 18333447651442379746", "20832881 197 18115304449733543338", "21033648 29 17531516638179427285", "21033650 10 15768957708448266906", "21267235 1 18340774724343248614", "21344244 78 18201143378765250968", "221357 26 18261669272901531901", "2255824 54 18411421726598312406", "23081809 10 18060701706704193261", "23402539 116 16559024961984481553", "23522609 53 17844271686267729393", "23557571 272 14764354812074831002", "23559900 14 18412256221010369795", "25147074 1 18201173065136381128", "29717793 49 18060701658821379861", "3004659 81 18272932708686940430", "312423 11 18272101465069429841", "350125 39 18410573950839692364", "4015057 19 18409727404923216601", "4073 2 18040721415310767267", "42630746 31 18411417341394355656", "46194498 28 17749111084696319902", "465052 167 18341616984098206214", "474 4 18264210390597810444", "5104073 3 18271528688705725883", "5281201 14 18186517683249920629", "6025842 7 18336267937691356508", "633830 44 17895185632251694235", "67856867 119 18272364308404111952", "8272917 22 18410014355740551870", "90127 26 17894911815666142793", "9971528 1 17894349994846074261", "9981440 41 17693081282115655272", "9999458 23 18187083971020762566" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44872, 10, -2 }, { 1406, 10, -2 }, { 26, 10, -1 }, { 97, 10, -2 }, { 16, 10, 0 }, { 108, 10, -2 }, { -5, 10, -2 }, { -204, 10, -2 }, { 43, 10, -2 }, { -485, 10, -2 }, { 8, 10, -2 }, { 91, 10, -2 }, { 18, 10, -2 }, { -62, 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 { 981687, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2452, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 5, 4, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.2", "10 -0.01", "11 0.31", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.11", "21 -0.15", "22 -0.15", "23 0.63", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "34 0.15", "35 0.15", "36 0.5", "4 -0.65", "5 -0.57", "6 -0.62", "8 0.31" } }, { 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 { 3, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 23 anion", "6 6 8 9 11 12 13 rings", "6 7 10 14 15 16 17 rings", "6 9 11 18 19 21 22 rings" } } }, count { heavy-atom 23, 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 1 } } }