PC-Compounds ::= { { id { id cid 7966806 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 18, 19, 7, 10, 13, 25, 18, 20, 26, 7, 8, 9, 27, 28, 29, 30, 31, 32, 33, 34, 35, 12, 13, 12, 14, 16, 36, 15, 15, 37, 38, 17, 39, 18, 26, 20, 21, 22, 23, 40, 24, 41, 24, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 11, lbottom 39, right 17, rtop 18, rbottom 26, parity same, 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 }, conformers { { x { { 34718, 10, -4 }, { -40819, 10, -4 }, { -48896, 10, -4 }, { 3454, 10, -3 }, { 3709, 10, -4 }, { -54766, 10, -4 }, { -40685, 10, -4 }, { -59896, 10, -4 }, { -54945, 10, -4 }, { -31552, 10, -4 }, { -8495, 10, -4 }, { -18024, 10, -4 }, { -35661, 10, -4 }, { -1255, 10, -3 }, { -26133, 10, -4 }, { 5669, 10, -4 }, { 13383, 10, -4 }, { 2729, 10, -3 }, { 49485, 10, -4 }, { 47427, 10, -4 }, { 6199, 10, -3 }, { 58285, 10, -4 }, { 72567, 10, -4 }, { 70762, 10, -4 }, { -55426, 10, -4 }, { 8022, 10, -4 }, { -61587, 10, -4 }, { -37224, 10, -4 }, { -33713, 10, -4 }, { -60443, 10, -4 }, { -53358, 10, -4 }, { -69955, 10, -4 }, { -48309, 10, -4 }, { -51687, 10, -4 }, { -65049, 10, -4 }, { -14875, 10, -4 }, { -5245, 10, -4 }, { -2922, 10, -3 }, { 9968, 10, -4 }, { 63472, 10, -4 }, { 56985, 10, -4 }, { 82329, 10, -4 }, { 79105, 10, -4 }, { -54526, 10, -4 }, { -66027, 10, -4 }, { -51216, 10, -4 } }, y { { -11905, 10, -4 }, { -4607, 10, -4 }, { 20577, 10, -4 }, { 7043, 10, -4 }, { -1608, 10, -4 }, { -22714, 10, -4 }, { -16717, 10, -4 }, { -25973, 10, -4 }, { -35226, 10, -4 }, { 4878, 10, -4 }, { 1132, 10, -3 }, { 1752, 10, -4 }, { 17459, 10, -4 }, { 23959, 10, -4 }, { 27028, 10, -4 }, { 812, 10, -3 }, { 3035, 10, -4 }, { 52, 10, -3 }, { -8585, 10, -4 }, { 1911, 10, -4 }, { -1482, 10, -3 }, { 6302, 10, -4 }, { -10282, 10, -4 }, { 141, 10, -4 }, { 17912, 10, -4 }, { 478, 10, -4 }, { -15291, 10, -4 }, { -1487, 10, -3 }, { -2372, 10, -3 }, { -16967, 10, -4 }, { -33173, 10, -4 }, { -30281, 10, -4 }, { -42973, 10, -4 }, { -32892, 10, -4 }, { -39406, 10, -4 }, { -8075, 10, -4 }, { 31529, 10, -4 }, { 36897, 10, -4 }, { 10046, 10, -4 }, { -22963, 10, -4 }, { 14436, 10, -4 }, { -14972, 10, -4 }, { 3537, 10, -4 }, { 7343, 10, -4 }, { 20344, 10, -4 }, { 24166, 10, -4 } }, z { { 11759, 10, -4 }, { -9881, 10, -4 }, { -1327, 10, -4 }, { -574, 10, -3 }, { 2897, 10, -3 }, { -1979, 10, -4 }, { -2439, 10, -4 }, { -16023, 10, -4 }, { 6772, 10, -4 }, { -642, 10, -3 }, { -3741, 10, -4 }, { -7235, 10, -4 }, { -2151, 10, -4 }, { 549, 10, -4 }, { 1343, 10, -4 }, { -457, 10, -3 }, { 5388, 10, -4 }, { 2848, 10, -4 }, { 3499, 10, -4 }, { -5505, 10, -4 }, { 4887, 10, -4 }, { -13387, 10, -4 }, { -3031, 10, -4 }, { -12057, 10, -4 }, { 11069, 10, -4 }, { 184, 10, -2 }, { 2355, 10, -4 }, { 782, 10, -3 }, { -7195, 10, -4 }, { -22226, 10, -4 }, { -21061, 10, -4 }, { -15568, 10, -4 }, { 278, 10, -3 }, { 16964, 10, -4 }, { 7379, 10, -4 }, { -10671, 10, -4 }, { 3301, 10, -4 }, { 4687, 10, -4 }, { -14391, 10, -4 }, { 11913, 10, -4 }, { -2047, 10, -3 }, { -2112, 10, -4 }, { -18133, 10, -4 }, { 1376, 10, -3 }, { 995, 10, -3 }, { 19004, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0079905600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 831526, 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 { 40675, 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 { "10299344 5 18335143076565238615", "10595046 47 18334577932695983932", "11475781 23 11458412519132394130", "11524674 6 16845568708404783287", "11545043 162 17918267667142799921", "117089 54 17900830658568794275", "12236239 1 18114185172814269212", "12592606 108 18265330785390931319", "12760667 363 18339639049238403711", "12969540 114 15574717980417600520", "13540713 4 18128511921436770297", "1361 4 18411136901463487966", "13631057 29 18410008844880974307", "13673619 4 17988924517536853507", "13690498 29 18113892793511154239", "13782708 43 17703502289571548503", "14251764 30 17988923409198206470", "14856354 85 18272937089944212981", "14931854 50 17604416518592046187", "15082195 135 17460326666717517940", "15183329 4 17676483952273188954", "15250474 111 18115292389497427586", "1577012 14 18187366511286207428", "20505436 4 17751359470212101217", "21054139 6 18186799171786993386", "21196832 93 17678182804616783618", "21236236 1 18410013238954355939", "21521239 73 17967529074155483226", "21795232 338 18271533078204285873", "220451 1 18335141943126460528", "2303208 19 17489586762449355054", "23081809 10 18113617872506733268", "23175994 123 16128364957124071136", "23522609 53 18193586469396846820", "23559900 14 18342163479831586328", "25269216 80 18265358220649845934", "314173 85 14549015468892492728", "335352 9 18410567389390077013", "397830 11 17702931652174858496", "4015057 19 17241058698625369396", "497634 4 18114176432586912373", "5104073 3 18202560704624090953", "5265222 85 18059856229296207766", "58083652 198 14979944862017027682", "59755656 520 16443356355336838376", "6009941 240 17203053980484430033", "6691757 9 18131076996844962241", "7495541 125 18131627907224369808", "7970288 3 18267857475300240895", "8863177 126 17987510579864540230" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51722, 10, -2 }, { 1903, 10, -2 }, { 293, 10, -2 }, { 15, 10, -1 }, { 1439, 10, -2 }, { 99, 10, -2 }, { -74, 10, -2 }, { 1043, 10, -2 }, { 512, 10, -2 }, { -749, 10, -2 }, { -4, 10, -2 }, { 2, 10, -1 }, { 29, 10, -2 }, { -167, 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 { 1098891, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2907, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 53, 44, 42, 32, 73, 9, 75, 34, 54, 85, 39, 82, 45, 66, 33, 64, 70, 2, 91, 61, 77, 26, 27, 55, 40, 4, 36, 88, 90, 80, 74, 94, 43, 67, 22, 84, 28, 20, 59, 65, 50, 58, 87, 25, 12, 46, 76, 83, 41, 56, 23, 35, 63, 30, 17, 89, 86, 3, 68, 48, 37, 57, 71, 93, 11, 18, 81, 6, 69, 92, 29, 8, 49, 16, 52, 13, 47, 62, 72, 5, 79, 38, 24, 10, 78, 19, 31, 51, 15, 7, 60, 14 } } } } }, 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 -0.08", "10 0.08", "11 0.03", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.18", "17 0.11", "18 0.33", "19 0.04", "2 -0.36", "20 0.23", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.49", "3 -0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.56", "7 0.28" } }, { 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 { 6, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 6 8 9 hydrophobe", "5 1 4 18 19 20 rings", "6 10 11 12 13 14 15 rings", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }