PC-Compounds ::= { { id { id cid 53347940 }, 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 }, element { s, f, f, f, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 22, 23, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 23, 24, 32, 32, 32, 17, 25, 29, 32, 12, 14, 17, 21, 24, 24, 25, 46, 12, 13, 33, 34, 35, 36, 14, 15, 16, 18, 37, 19, 38, 20, 19, 21, 39, 22, 40, 41, 23, 42, 43, 44, 45, 26, 27, 28, 29, 47, 30, 48, 31, 31, 49, 50 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 10183, 10, -4 }, { 6964, 10, -3 }, { 85956, 10, -4 }, { 65388, 10, -4 }, { -69355, 10, -4 }, { 17808, 10, -4 }, { 72443, 10, -4 }, { -6615, 10, -3 }, { -1492, 10, -4 }, { 22597, 10, -4 }, { -59523, 10, -4 }, { -71411, 10, -4 }, { -48003, 10, -4 }, { -52148, 10, -4 }, { -34628, 10, -4 }, { -42916, 10, -4 }, { -73714, 10, -4 }, { -25285, 10, -4 }, { -29406, 10, -4 }, { -88566, 10, -4 }, { -1135, 10, -3 }, { -95633, 10, -4 }, { -6962, 10, -4 }, { 10253, 10, -4 }, { 25822, 10, -4 }, { 40296, 10, -4 }, { 49691, 10, -4 }, { 44484, 10, -4 }, { 63273, 10, -4 }, { 58066, 10, -4 }, { 67461, 10, -4 }, { 73183, 10, -4 }, { -60505, 10, -4 }, { -5854, 10, -3 }, { -7858, 10, -3 }, { -76706, 10, -4 }, { -31819, 10, -4 }, { -45745, 10, -4 }, { -22196, 10, -4 }, { -92401, 10, -4 }, { -90403, 10, -4 }, { -94172, 10, -4 }, { -1064, 10, -2 }, { -92082, 10, -4 }, { -12581, 10, -4 }, { 30184, 10, -4 }, { 46702, 10, -4 }, { 37336, 10, -4 }, { 6133, 10, -3 }, { 78027, 10, -4 } }, y { { 25379, 10, -4 }, { 13117, 10, -4 }, { 16783, 10, -4 }, { 20726, 10, -4 }, { -20789, 10, -4 }, { -20696, 10, -4 }, { -893, 10, -4 }, { 225, 10, -4 }, { 2354, 10, -4 }, { 2344, 10, -4 }, { 21624, 10, -4 }, { 12432, 10, -4 }, { 13702, 10, -4 }, { 1486, 10, -4 }, { 17362, 10, -4 }, { -7363, 10, -4 }, { -10613, 10, -4 }, { 8526, 10, -4 }, { -3749, 10, -4 }, { -9323, 10, -4 }, { 12002, 10, -4 }, { -21799, 10, -4 }, { 25054, 10, -4 }, { 8253, 10, -4 }, { -11426, 10, -4 }, { -14747, 10, -4 }, { -6155, 10, -4 }, { -26456, 10, -4 }, { -9272, 10, -4 }, { -29572, 10, -4 }, { -20982, 10, -4 }, { 12467, 10, -4 }, { 31182, 10, -4 }, { 23408, 10, -4 }, { 17243, 10, -4 }, { 9641, 10, -4 }, { 26879, 10, -4 }, { -16918, 10, -4 }, { -10689, 10, -4 }, { -646, 10, -4 }, { -7903, 10, -4 }, { -23471, 10, -4 }, { -2093, 10, -3 }, { -30686, 10, -4 }, { 3426, 10, -3 }, { 9093, 10, -4 }, { 281, 10, -3 }, { -33261, 10, -4 }, { -38682, 10, -4 }, { -23461, 10, -4 } }, z { { 907, 10, -4 }, { -9478, 10, -4 }, { 4588, 10, -4 }, { 10831, 10, -4 }, { 8808, 10, -4 }, { -2102, 10, -4 }, { 838, 10, -3 }, { -825, 10, -4 }, { -414, 10, -4 }, { -693, 10, -4 }, { -10296, 10, -4 }, { -7291, 10, -4 }, { -5041, 10, -4 }, { 303, 10, -4 }, { -5142, 10, -4 }, { 5683, 10, -4 }, { 3422, 10, -4 }, { 253, 10, -4 }, { 5622, 10, -4 }, { 983, 10, -4 }, { 306, 10, -4 }, { 5669, 10, -4 }, { 1082, 10, -4 }, { -175, 10, -4 }, { -1606, 10, -4 }, { -2265, 10, -4 }, { 3435, 10, -4 }, { -8585, 10, -4 }, { 2817, 10, -4 }, { -9205, 10, -4 }, { -3502, 10, -4 }, { 3532, 10, -4 }, { -5057, 10, -4 }, { -21048, 10, -4 }, { -545, 10, -4 }, { -16466, 10, -4 }, { -9548, 10, -4 }, { 9924, 10, -4 }, { 9896, 10, -4 }, { 6442, 10, -4 }, { -9713, 10, -4 }, { 16397, 10, -4 }, { 3882, 10, -4 }, { 339, 10, -4 }, { 1853, 10, -4 }, { -762, 10, -4 }, { 8786, 10, -4 }, { -13136, 10, -4 }, { -14137, 10, -4 }, { -402, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E066400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 935925, 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 { 45758, 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 { "10 15 18409164424609904090", "10391435 84 18334573573009110787", "10674148 151 18186522095600404425", "10835480 77 18337947892279341620", "11315181 36 18271806801187377313", "11409948 8 18340200912179640016", "11719270 70 18409728452837305086", "12082328 90 18410572860777576229", "12516196 113 18341892957031503572", "12522641 24 17489303152763519016", "12717326 120 17096939168547912083", "12758862 11 18263356994003736957", "13685833 64 18412546492248621515", "13692114 37 17895191074762288898", "13811026 1 18335139790984127899", "14142895 15 18336547213544864300", "150020 25 18337108969433794438", "15183329 4 16009036055230177599", "15392192 104 16200433593506735975", "15419008 91 18188755189365673749", "15444296 7 18339926012291652294", "15510794 2 18408602539460147507", "15728490 51 18272649082163788222", "15890870 6 18411140282383192204", "16067689 302 18343585144070599348", "18335252 98 18413108364228581002", "18608769 82 18408603682570457155", "19841028 212 18116431436331117130", "2026 5 18411420575716804647", "20721686 124 11819266750774921272", "21049683 271 18411701010594030880", "21130935 74 18269558251666909475", "21267235 1 18408045105135914019", "21792938 169 18126274488478191613", "22149856 69 17988086586818702656", "23424782 7 18409167709948421684", "23559900 14 18410287021718921417", "24771750 20 18118693355567910180", "3004659 81 18041000604968918885", "335507 130 18411416241545267596", "3383291 50 18334017203288836027", "34797466 226 17561367271326007564", "4066623 53 15285359530973674926", "4073 2 18333735701713626466", "437795 51 18201714077034949992", "4461854 278 17846502551973419071", "44880568 143 18114464444356927565", "59682541 35 18342731932254500048", "6201320 215 14852427854376806967", "6691757 9 15554438605931283405", "9962374 69 18269267023716041087", "999808 66 18410296892043988223" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60802, 10, -2 }, { 2994, 10, -2 }, { 308, 10, -2 }, { 86, 10, -2 }, { 82, 10, -1 }, { 33, 10, -2 }, { -5, 10, -2 }, { 1052, 10, -2 }, { 218, 10, -2 }, { -166, 10, -2 }, { -3, 10, -1 }, { -11, 10, -2 }, { 1, 10, -2 }, { 322, 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 { 1318491, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3366, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 46, 33, 42, 65, 52, 57, 60, 21, 86, 85, 15, 87, 76, 22, 36, 73, 50, 62, 53, 27, 63, 81, 69, 61, 37, 74, 32, 24, 68, 13, 58, 12, 59, 23, 77, 40, 49, 14, 64, 26, 48, 31, 35, 16, 71, 84, 47, 75, 72, 45, 44, 83, 55, 43, 82, 39, 67, 10, 56, 78, 28, 38, 70, 54, 20, 25, 79, 66, 51, 7, 3, 6, 80, 34, 9, 19, 11, 2, 17, 8, 4, 29, 41, 18, 30, 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 { "40", "1 -0.08", "10 -0.49", "11 0.14", "12 0.3", "13 -0.14", "14 0.12", "15 -0.15", "16 -0.15", "17 0.57", "18 0.05", "19 -0.15", "2 -0.34", "20 0.06", "21 0.17", "23 -0.11", "24 0.44", "25 0.54", "26 0.09", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.34", "30 -0.15", "31 -0.15", "32 1.3", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.57", "7 -0.36", "8 -0.48", "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 { 86, 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 { "9", "1 10 donor", "1 22 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 1 9 21 23 24 rings", "5 8 11 12 13 14 rings", "6 13 14 15 16 18 19 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 32, 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 3 } } }