PC-Compounds ::= { { id { id cid 57397718 }, 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 }, element { s, s, f, f, f, f, 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, 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, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31 }, aid2 { 17, 20, 21, 23, 28, 32, 32, 32, 13, 28, 33, 54, 33, 22, 23, 12, 15, 16, 34, 13, 14, 18, 17, 35, 36, 37, 38, 39, 40, 41, 19, 19, 42, 43, 21, 44, 45, 22, 25, 24, 26, 27, 46, 47, 48, 30, 49, 31, 50, 33, 51, 30, 31, 32, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 28, above 3, top 7, bottom 33, below 51, parity any, 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 }, conformers { { x { { 18925, 10, -4 }, { -10364, 10, -4 }, { 32585, 10, -4 }, { -53434, 10, -4 }, { -70405, 10, -4 }, { -6519, 10, -3 }, { 37861, 10, -4 }, { 53848, 10, -4 }, { 6084, 10, -3 }, { -26973, 10, -4 }, { 4006, 10, -3 }, { 34405, 10, -4 }, { 33554, 10, -4 }, { 29949, 10, -4 }, { 5277, 10, -3 }, { 2976, 10, -3 }, { 24639, 10, -4 }, { 28243, 10, -4 }, { 23786, 10, -4 }, { 5933, 10, -4 }, { -6519, 10, -4 }, { -16475, 10, -4 }, { -24817, 10, -4 }, { -33621, 10, -4 }, { -16836, 10, -4 }, { -28758, 10, -4 }, { -46996, 10, -4 }, { 42875, 10, -4 }, { -50645, 10, -4 }, { -37269, 10, -4 }, { -55509, 10, -4 }, { -59744, 10, -4 }, { 5352, 10, -3 }, { 43063, 10, -4 }, { 3072, 10, -3 }, { 57177, 10, -4 }, { 60287, 10, -4 }, { 5071, 10, -3 }, { 20734, 10, -4 }, { 33922, 10, -4 }, { 26744, 10, -4 }, { 27132, 10, -4 }, { 19609, 10, -4 }, { 3791, 10, -4 }, { 979, 10, -3 }, { -9259, 10, -4 }, { -26601, 10, -4 }, { -15014, 10, -4 }, { -18413, 10, -4 }, { -51027, 10, -4 }, { 47595, 10, -4 }, { -33279, 10, -4 }, { -65916, 10, -4 }, { 60661, 10, -4 } }, y { { 39048, 10, -4 }, { 17866, 10, -4 }, { -30132, 10, -4 }, { -38447, 10, -4 }, { -25262, 10, -4 }, { -31341, 10, -4 }, { -16776, 10, -4 }, { -44264, 10, -4 }, { -31523, 10, -4 }, { 2815, 10, -3 }, { 1086, 10, -4 }, { 5181, 10, -4 }, { -3941, 10, -4 }, { 18281, 10, -4 }, { 8974, 10, -4 }, { 2186, 10, -4 }, { 2226, 10, -3 }, { 38, 10, -4 }, { 13138, 10, -4 }, { 4009, 10, -3 }, { 33162, 10, -4 }, { 37005, 10, -4 }, { 17701, 10, -4 }, { 6334, 10, -4 }, { 49557, 10, -4 }, { -5781, 10, -4 }, { 7455, 10, -4 }, { -2351, 10, -3 }, { -15652, 10, -4 }, { -16773, 10, -4 }, { -3538, 10, -4 }, { -27409, 10, -4 }, { -33163, 10, -4 }, { -946, 10, -3 }, { 25422, 10, -4 }, { 5087, 10, -4 }, { 8109, 10, -4 }, { 19622, 10, -4 }, { -3566, 10, -4 }, { -1759, 10, -4 }, { 12556, 10, -4 }, { -6792, 10, -4 }, { 16047, 10, -4 }, { 50749, 10, -4 }, { 36609, 10, -4 }, { 49416, 10, -4 }, { 50952, 10, -4 }, { 58223, 10, -4 }, { -7402, 10, -4 }, { 168, 10, -2 }, { -16789, 10, -4 }, { -2614, 10, -3 }, { -257, 10, -3 }, { -5065, 10, -3 } }, z { { -7735, 10, -4 }, { 7892, 10, -4 }, { -17868, 10, -4 }, { 8189, 10, -4 }, { 11489, 10, -4 }, { -8665, 10, -4 }, { -444, 10, -4 }, { -15204, 10, -4 }, { 2266, 10, -4 }, { -9037, 10, -4 }, { 21737, 10, -4 }, { 8536, 10, -4 }, { -1982, 10, -4 }, { 6785, 10, -4 }, { 25382, 10, -4 }, { 33129, 10, -4 }, { -5484, 10, -4 }, { -14252, 10, -4 }, { -16003, 10, -4 }, { 5033, 10, -4 }, { 1158, 10, -4 }, { -7579, 10, -4 }, { -1358, 10, -4 }, { -205, 10, -4 }, { -15358, 10, -4 }, { 4712, 10, -4 }, { -4, 10, -1 }, { -11945, 10, -4 }, { 2033, 10, -4 }, { 5831, 10, -4 }, { -2883, 10, -4 }, { 3227, 10, -4 }, { -7398, 10, -4 }, { 21413, 10, -4 }, { 14947, 10, -4 }, { 34627, 10, -4 }, { 17457, 10, -4 }, { 2691, 10, -3 }, { 30778, 10, -4 }, { 42462, 10, -4 }, { 34958, 10, -4 }, { -22617, 10, -4 }, { -2561, 10, -3 }, { 6444, 10, -4 }, { 14672, 10, -4 }, { -23253, 10, -4 }, { -2011, 10, -3 }, { -8926, 10, -4 }, { 7581, 10, -4 }, { -7829, 10, -4 }, { -19219, 10, -4 }, { 9626, 10, -4 }, { -5859, 10, -4 }, { -12198, 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 "036BD1D600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 745285, 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 { 45735, 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 { "10190108 129 18200310039667792684", "10928967 22 18116723914965937385", "10940486 97 17755314374814207356", "11409948 41 17983281910828934711", "11443803 9 17970636401901645988", "117089 54 18410866459867253567", "11796584 16 18115292402582853957", "12342043 65 18201720600715641498", "12559416 39 18194092279374653735", "13553639 21 17973447890739412523", "14114206 34 17024044648503657076", "14400156 147 17913513259149265886", "14725015 67 18338801117682060303", "14866123 147 18196099846347324913", "14950920 106 16988556870991651433", "15003188 105 17896310484097275048", "15467298 65 17550388879578104247", "15484559 13 17468492854719325109", "15510800 12 18410564085589567639", "15803439 3 16597072706633092380", "17492 89 18410294700745614532", "17909252 39 18341058458472542632", "19304671 126 12035440614814007662", "1979834 28 18200310060267085544", "20775438 99 18049154768027219443", "21315759 227 18261095366581594485", "23559900 14 18410291376414761557", "23569914 152 18196905853179467583", "23572383 38 18339910546309675493", "3383291 50 17905894678202422913", "404807 14 18338528460852729691", "437795 139 18265330604321511586", "4461854 278 18126005116455492450", "469060 322 17842243086322770813", "508706 21 18193268590192107917", "57676310 184 17697336027080605054", "613672 6 18337932542087129965", "6201320 77 15695215525991083302", "6823239 73 18267017268037607608", "7970288 3 18338240353713472862", "9831232 110 17903081367860868111" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63514, 10, -2 }, { 1566, 10, -2 }, { 661, 10, -2 }, { 195, 10, -2 }, { 1256, 10, -2 }, { 64, 10, -2 }, { -125, 10, -2 }, { -2305, 10, -2 }, { -164, 10, -2 }, { 34, 10, -2 }, { 3, 10, 0 }, { -344, 10, -2 }, { -14, 10, -2 }, { 386, 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 { 1335558, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3643, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 63, 75, 32, 73, 40, 71, 7, 93, 35, 121, 54, 122, 66, 24, 12, 25, 39, 13, 27, 49, 68, 111, 99, 37, 61, 47, 41, 100, 116, 96, 104, 112, 90, 15, 94, 59, 17, 69, 62, 10, 51, 106, 45, 1, 5, 23, 82, 28, 14, 36, 118, 58, 46, 95, 81, 119, 4, 21, 92, 91, 38, 42, 76, 8, 109, 33, 102, 18, 115, 72, 85, 57, 97, 88, 11, 110, 19, 50, 44, 20, 31, 87, 64, 78, 34, 117, 26, 65, 9, 6, 30, 53, 74, 22, 29, 52, 79, 43, 16, 89, 3, 86, 101, 84, 48, 67, 98, 107, 77, 120, 105, 60, 114, 70, 56, 103, 108, 83, 55, 80, 113 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.33", "10 -0.57", "11 0.14", "12 -0.14", "13 0.08", "14 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.41", "21 -0.14", "22 0.05", "23 0.33", "24 0.05", "25 0.18", "26 -0.15", "27 -0.15", "28 0.68", "29 -0.14", "3 -0.34", "30 -0.15", "31 -0.15", "32 1.16", "33 0.66", "35 0.15", "4 -0.34", "42 0.15", "43 0.15", "49 0.15", "5 -0.34", "50 0.15", "52 0.15", "53 0.15", "54 0.5", "6 -0.34", "7 -0.36", "8 -0.65", "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 { 9, 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 10 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 11 15 16 hydrophobe", "3 8 9 33 anion", "5 2 10 21 22 23 rings", "6 12 13 14 17 18 19 rings", "6 24 26 27 29 30 31 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }