PC-Compounds ::= { { id { id cid 66878824 }, 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 }, element { s, f, n, n, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 6, 10, 17, 7, 9, 10, 8, 12, 28, 10, 14, 14, 8, 22, 23, 24, 25, 11, 26, 27, 29, 30, 31, 16, 32, 33, 14, 15, 34, 35, 17, 18, 36, 37, 38, 19, 20, 39, 21, 40, 21, 41, 42 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -11334, 10, -4 }, { 31231, 10, -4 }, { -18606, 10, -4 }, { -5428, 10, -3 }, { 2408, 10, -4 }, { 3514, 10, -4 }, { -31326, 10, -4 }, { -41682, 10, -4 }, { -16955, 10, -4 }, { -9112, 10, -4 }, { -8484, 10, -4 }, { -64363, 10, -4 }, { 22755, 10, -4 }, { 9041, 10, -4 }, { 33792, 10, -4 }, { -77498, 10, -4 }, { 37516, 10, -4 }, { 40391, 10, -4 }, { 47839, 10, -4 }, { 50714, 10, -4 }, { 54439, 10, -4 }, { -34929, 10, -4 }, { -30052, 10, -4 }, { -38055, 10, -4 }, { -43204, 10, -4 }, { -12304, 10, -4 }, { -26727, 10, -4 }, { -57585, 10, -4 }, { -13026, 10, -4 }, { 1567, 10, -4 }, { -7497, 10, -4 }, { -66145, 10, -4 }, { -60943, 10, -4 }, { 24795, 10, -4 }, { 22531, 10, -4 }, { -76224, 10, -4 }, { -81515, 10, -4 }, { -8493, 10, -3 }, { 37579, 10, -4 }, { 50734, 10, -4 }, { 5585, 10, -3 }, { 62476, 10, -4 } }, y { { 16486, 10, -4 }, { -15052, 10, -4 }, { -9079, 10, -4 }, { 162, 10, -3 }, { -1347, 10, -4 }, { 21536, 10, -4 }, { -6142, 10, -4 }, { -1401, 10, -4 }, { -23006, 10, -4 }, { 393, 10, -4 }, { -31065, 10, -4 }, { 5883, 10, -4 }, { 11879, 10, -4 }, { 10808, 10, -4 }, { 6532, 10, -4 }, { 9136, 10, -4 }, { -6873, 10, -4 }, { 14965, 10, -4 }, { -11848, 10, -4 }, { 999, 10, -3 }, { -3415, 10, -4 }, { -15295, 10, -4 }, { 1026, 10, -4 }, { 7517, 10, -4 }, { -9186, 10, -4 }, { -23086, 10, -4 }, { -2784, 10, -3 }, { -6604, 10, -4 }, { -31234, 10, -4 }, { -26838, 10, -4 }, { -41391, 10, -4 }, { -1984, 10, -4 }, { 14823, 10, -4 }, { 22358, 10, -4 }, { 6601, 10, -4 }, { 17182, 10, -4 }, { 374, 10, -4 }, { 12401, 10, -4 }, { 25426, 10, -4 }, { -22286, 10, -4 }, { 16554, 10, -4 }, { -7289, 10, -4 } }, z { { -5027, 10, -4 }, { 1388, 10, -3 }, { -1508, 10, -4 }, { -4996, 10, -4 }, { 6602, 10, -4 }, { 811, 10, -4 }, { -8431, 10, -4 }, { 1683, 10, -4 }, { 3142, 10, -4 }, { 506, 10, -4 }, { -656, 10, -3 }, { 4608, 10, -4 }, { 12827, 10, -4 }, { 6471, 10, -4 }, { 4336, 10, -4 }, { -2301, 10, -4 }, { 5322, 10, -4 }, { -4604, 10, -4 }, { -2631, 10, -4 }, { -12558, 10, -4 }, { -11571, 10, -4 }, { -13328, 10, -4 }, { -16628, 10, -4 }, { 692, 10, -3 }, { 9265, 10, -4 }, { 13075, 10, -4 }, { 4321, 10, -4 }, { -10037, 10, -4 }, { -16522, 10, -4 }, { -7542, 10, -4 }, { -3072, 10, -4 }, { 12035, 10, -4 }, { 9952, 10, -4 }, { 15413, 10, -4 }, { 22454, 10, -4 }, { -9623, 10, -4 }, { -7501, 10, -4 }, { 5043, 10, -4 }, { -5481, 10, -4 }, { -1863, 10, -4 }, { -19522, 10, -4 }, { -17765, 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 "03FC7D6800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 308258, 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 { 30686, 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 { "107951 10 17895197735243610523", "11724838 91 8646481904160597688", "11796584 16 16988561346294936998", "12011746 2 18272375269165848095", "12553582 1 18338788005240961208", "12730499 353 16443067184042412144", "12788726 201 18131359578715304248", "12916748 109 15357693076454673677", "13533116 47 17704071772291247274", "13544592 145 18201717388074660424", "13914758 101 14836136416368557963", "14366163 111 17385722521712868780", "14617045 38 18407762529766951774", "14790565 3 18410014295500694401", "15048467 5 15357697492108334589", "15099037 51 18412824707250254527", "15183329 4 17989210330731271689", "15188451 53 12607412061404368500", "15475509 8 18201171961540762805", "15531645 54 18273496775832888649", "16752209 62 18343014454886758608", "17349148 13 11599731709109757801", "17834072 8 18202565081596288757", "18222031 100 13398640488818171296", "19141452 34 18272645796429300207", "19377110 9 11025788774447425101", "19489759 90 14692578710726271339", "20681677 155 18336546135249304634", "20832881 197 17989486316280673697", "20871999 31 18116714208572047186", "21285901 2 18341618057596878836", "21307412 95 17916887779997694518", "21521239 73 17773860043724422511", "22079108 93 13695869250603462093", "2215653 11 17989490727217361303", "23402539 116 16128651956124893889", "23559900 14 17845929748921187464", "2871803 45 18408044014024394676", "3004659 81 18408604747780134958", "3009799 131 11455891352339705739", "335352 9 18413951689193502342", "34797466 226 15285364994214369327", "38695281 34 17703790297979675735", "4325135 7 12396299261887583657", "4340502 62 15719110249486456617", "59682541 35 11025809707849045869", "59755656 215 18059576850273995797", "59755656 520 18201715168404841399", "621550 34 12757416246443067153", "6328613 192 18408610279397747505", "6913067 236 10735883863392466177", "8988823 20 13039181507303464914", "960060 61 18341611559817709884" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40882, 10, -2 }, { 153, 10, -1 }, { 229, 10, -2 }, { 107, 10, -2 }, { 1961, 10, -2 }, { 141, 10, -2 }, { 3, 10, -2 }, { -335, 10, -2 }, { -301, 10, -2 }, { -7, 10, -2 }, { -13, 10, -2 }, { -98, 10, -2 }, { -2, 10, -2 }, { -29, 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 { 824381, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2432, 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, 61, 168, 170, 38, 25, 137, 142, 122, 95, 73, 135, 161, 30, 143, 100, 92, 149, 21, 160, 156, 31, 81, 130, 144, 70, 36, 101, 106, 152, 63, 77, 69, 78, 123, 114, 17, 51, 76, 27, 65, 133, 18, 164, 32, 150, 45, 127, 23, 124, 14, 96, 121, 159, 40, 115, 140, 29, 132, 39, 80, 166, 157, 165, 15, 151, 52, 118, 110, 24, 90, 158, 57, 91, 163, 105, 10, 138, 141, 67, 2, 55, 82, 131, 104, 117, 139, 6, 74, 120, 155, 22, 75, 145, 136, 169, 126, 49, 172, 125, 93, 19, 116, 33, 154, 43, 111, 7, 16, 60, 146, 112, 44, 134, 102, 58, 56, 83, 42, 11, 148, 28, 50, 48, 47, 59, 9, 87, 94, 64, 173, 71, 3, 147, 129, 88, 34, 128, 20, 12, 99, 41, 89, 66, 167, 171, 5, 98, 103, 4, 108, 13, 109, 53, 113, 8, 153, 85, 35, 107, 162, 86, 26, 68, 79, 84, 97, 46, 72, 62, 119, 37, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 0.46", "12 0.27", "13 0.32", "14 0.34", "15 -0.14", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "28 0.36", "3 -0.82", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.51", "7 0.37", "8 0.27", "9 0.37" } }, { 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 { 8, 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 { "6", "1 4 cation", "1 4 donor", "3 3 5 10 cation", "3 5 6 14 cation", "5 1 5 6 10 14 rings", "6 15 17 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 } } }