PC-Compounds ::= { { id { id cid 489941 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, element { o, o, o, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 24, 31, 79, 31, 5, 6, 10, 18, 7, 11, 34, 8, 14, 21, 9, 16, 22, 13, 17, 35, 12, 15, 36, 12, 37, 38, 13, 39, 40, 41, 42, 43, 44, 20, 45, 46, 24, 28, 29, 23, 47, 48, 19, 26, 49, 50, 51, 20, 25, 31, 52, 53, 54, 55, 56, 57, 58, 59, 24, 60, 61, 30, 62, 63, 27, 64, 30, 32, 33, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 10, bottom 6, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 11, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 8, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 16, bottom 9, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 17, bottom 13, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 12, bottom 15, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 17, top 20, bottom 25, below 31, parity clockwise, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { -69351, 10, -4 }, { 46436, 10, -4 }, { 35863, 10, -4 }, { -8181, 10, -4 }, { -14934, 10, -4 }, { 707, 10, -3 }, { -30626, 10, -4 }, { 15062, 10, -4 }, { -3778, 10, -3 }, { -16734, 10, -4 }, { -67, 10, -2 }, { -31636, 10, -4 }, { 7593, 10, -4 }, { 14761, 10, -4 }, { -53467, 10, -4 }, { -35489, 10, -4 }, { 29812, 10, -4 }, { -7902, 10, -4 }, { 37447, 10, -4 }, { 29476, 10, -4 }, { 7203, 10, -4 }, { -34439, 10, -4 }, { -49481, 10, -4 }, { -58372, 10, -4 }, { 51408, 10, -4 }, { 35809, 10, -4 }, { 50343, 10, -4 }, { -59422, 10, -4 }, { -59301, 10, -4 }, { 58624, 10, -4 }, { 39641, 10, -4 }, { 56291, 10, -4 }, { 50975, 10, -4 }, { -14027, 10, -4 }, { 15271, 10, -4 }, { -35344, 10, -4 }, { -12997, 10, -4 }, { -15956, 10, -4 }, { -6401, 10, -4 }, { -11244, 10, -4 }, { -3663, 10, -3 }, { -33176, 10, -4 }, { 7302, 10, -4 }, { 12951, 10, -4 }, { 9825, 10, -4 }, { 14695, 10, -4 }, { -28668, 10, -4 }, { -35006, 10, -4 }, { -4365, 10, -4 }, { -1567, 10, -4 }, { -17721, 10, -4 }, { 3406, 10, -3 }, { 29894, 10, -4 }, { 3655, 10, -4 }, { 1093, 10, -4 }, { 17245, 10, -4 }, { -34627, 10, -4 }, { -27669, 10, -4 }, { -44427, 10, -4 }, { -48963, 10, -4 }, { -54124, 10, -4 }, { 50382, 10, -4 }, { 57879, 10, -4 }, { 30073, 10, -4 }, { -55979, 10, -4 }, { -56693, 10, -4 }, { -70371, 10, -4 }, { -56632, 10, -4 }, { -56034, 10, -4 }, { -70261, 10, -4 }, { 60757, 10, -4 }, { 68377, 10, -4 }, { 55679, 10, -4 }, { 66844, 10, -4 }, { 50992, 10, -4 }, { 46445, 10, -4 }, { 45647, 10, -4 }, { 61341, 10, -4 }, { 47967, 10, -4 } }, y { { 11358, 10, -4 }, { -27092, 10, -4 }, { -10847, 10, -4 }, { -9026, 10, -4 }, { 4922, 10, -4 }, { -661, 10, -3 }, { 5176, 10, -4 }, { 2188, 10, -4 }, { -312, 10, -3 }, { -16363, 10, -4 }, { 12878, 10, -4 }, { -17132, 10, -4 }, { 15246, 10, -4 }, { -20123, 10, -4 }, { -3249, 10, -4 }, { 20077, 10, -4 }, { 3962, 10, -4 }, { -18096, 10, -4 }, { -8972, 10, -4 }, { -18547, 10, -4 }, { 35, 10, -3 }, { 435, 10, -4 }, { 22082, 10, -4 }, { 1011, 10, -3 }, { -6873, 10, -4 }, { 15976, 10, -4 }, { 18233, 10, -4 }, { -4384, 10, -4 }, { -14784, 10, -4 }, { 5324, 10, -4 }, { -15438, 10, -4 }, { 29016, 10, -4 }, { 23323, 10, -4 }, { 10568, 10, -4 }, { -3311, 10, -4 }, { 2182, 10, -4 }, { -26551, 10, -4 }, { -11297, 10, -4 }, { 7738, 10, -4 }, { 22664, 10, -4 }, { -22401, 10, -4 }, { -23262, 10, -4 }, { 21895, 10, -4 }, { 20645, 10, -4 }, { -26503, 10, -4 }, { -25676, 10, -4 }, { 2592, 10, -3 }, { 24874, 10, -4 }, { -2818, 10, -3 }, { -14175, 10, -4 }, { -19668, 10, -4 }, { -28519, 10, -4 }, { -1502, 10, -3 }, { -641, 10, -3 }, { 9384, 10, -4 }, { 3462, 10, -4 }, { -1041, 10, -3 }, { 4394, 10, -4 }, { 389, 10, -3 }, { 2392, 10, -3 }, { 30932, 10, -4 }, { -5494, 10, -4 }, { -15651, 10, -4 }, { 25071, 10, -4 }, { 3766, 10, -4 }, { -1385, 10, -3 }, { -3815, 10, -4 }, { -24574, 10, -4 }, { -14453, 10, -4 }, { -14366, 10, -4 }, { 3504, 10, -4 }, { 6406, 10, -4 }, { 26028, 10, -4 }, { 30828, 10, -4 }, { 38562, 10, -4 }, { 16245, 10, -4 }, { 32845, 10, -4 }, { 24973, 10, -4 }, { -31439, 10, -4 } }, z { { 6074, 10, -4 }, { 10257, 10, -4 }, { 22255, 10, -4 }, { -259, 10, -4 }, { 2728, 10, -4 }, { -5522, 10, -4 }, { 533, 10, -3 }, { 4802, 10, -4 }, { -5913, 10, -4 }, { -10961, 10, -4 }, { 13022, 10, -4 }, { -758, 10, -3 }, { 818, 10, -3 }, { -7045, 10, -4 }, { -507, 10, -3 }, { 4202, 10, -4 }, { 711, 10, -4 }, { 12384, 10, -4 }, { -1924, 10, -4 }, { -11042, 10, -4 }, { -1951, 10, -3 }, { 19549, 10, -4 }, { -1537, 10, -4 }, { 639, 10, -4 }, { -8263, 10, -4 }, { -587, 10, -4 }, { -422, 10, -3 }, { -19273, 10, -4 }, { 3308, 10, -4 }, { -26, 10, -2 }, { 11578, 10, -4 }, { 5025, 10, -4 }, { -18736, 10, -4 }, { -6638, 10, -4 }, { 1426, 10, -3 }, { -15272, 10, -4 }, { -12517, 10, -4 }, { -20635, 10, -4 }, { 22683, 10, -4 }, { 14898, 10, -4 }, { -15797, 10, -4 }, { 1347, 10, -4 }, { -541, 10, -4 }, { 16092, 10, -4 }, { -14465, 10, -4 }, { 2385, 10, -4 }, { -2109, 10, -4 }, { 14072, 10, -4 }, { 10004, 10, -4 }, { 20363, 10, -4 }, { 16746, 10, -4 }, { -11231, 10, -4 }, { -21427, 10, -4 }, { -27359, 10, -4 }, { -19886, 10, -4 }, { -2255, 10, -3 }, { 20543, 10, -4 }, { 27167, 10, -4 }, { 22432, 10, -4 }, { -12331, 10, -4 }, { 2954, 10, -4 }, { -19107, 10, -4 }, { -7112, 10, -4 }, { 965, 10, -4 }, { -25742, 10, -4 }, { -24049, 10, -4 }, { -1903, 10, -3 }, { -803, 10, -4 }, { 13722, 10, -4 }, { 3502, 10, -4 }, { 802, 10, -3 }, { -7512, 10, -4 }, { 15557, 10, -4 }, { 2678, 10, -4 }, { 4006, 10, -4 }, { -25765, 10, -4 }, { -1985, 10, -3 }, { -21889, 10, -4 }, { 18916, 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 "000779D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1372766, 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 { 55936, 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 { "10554248 39 18340754949928274711", "10595046 47 18410574002584729341", "10670039 82 17203062806821967336", "10906281 52 17846233150117302943", "11488393 25 15912226203946022854", "12107183 9 17905605506268856026", "12166972 35 18409732854688530429", "12236239 1 18408040706240421175", "12596602 18 18186801387715649347", "12788726 201 17846786173910706465", "13224815 77 17846499218851053178", "13533116 47 17968093071685279634", "13583140 156 17967823763975930417", "13782708 43 17895193247224130627", "13785724 45 17835238944294391234", "14528608 73 18272091612620252564", "14787075 74 18342176669886492787", "14790565 3 18343024410457595636", "15082195 135 17775288270246649916", "15183329 4 18201716250267120597", "1577012 14 18342454846782052725", "15788980 27 18341894065533817283", "15840311 113 18260832549591566837", "17349148 13 17418094321419184169", "18608769 82 18197500830082008907", "18681886 176 18131349705450127282", "19319366 153 18411693305649262942", "20511986 3 18339350946520279388", "21033648 29 16515393054332477687", "22149856 69 17632026277783178795", "22393880 68 17846215634961101556", "23081809 10 18272365374194148807", "23522609 53 18057629666589833561", "23559900 14 17846210102742784768", "23569914 2 17319525324282768829", "23569943 247 16734654287357698842", "255183 451 17771636646572229158", "2838139 119 18343017800360801285", "3004659 81 18412826854981672810", "3411729 13 18335421301148537436", "34797466 226 17918001580648821773", "350125 39 18201722873201753529", "3680242 22 18341331080899274827", "394071 54 16732991959263268172", "397830 11 16734128888466869209", "4073 2 18113906016945481130", "4340502 62 17822006545291737194", "474 4 18042131015504233820", "5104073 3 18408045095781206003", "6036956 94 16466414562051240960" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66152, 10, -2 }, { 159, 10, -1 }, { 264, 10, -2 }, { 157, 10, -2 }, { 661, 10, -2 }, { 4, 10, -1 }, { -1, 10, -2 }, { 507, 10, -2 }, { 191, 10, -2 }, { -219, 10, -2 }, { -8, 10, -2 }, { -26, 10, -2 }, { -22, 10, -2 }, { -142, 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 { 1414511, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3628, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.57", "15 0.06", "17 -0.28", "19 0.2", "2 -0.65", "23 0.06", "24 0.45", "26 -0.29", "27 0.14", "3 -0.57", "31 0.66", "64 0.15", "79 0.5", "8 0.14" } }, { 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 { 34, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 15 28 29 hydrophobe", "3 2 3 31 anion", "3 27 32 33 hydrophobe", "6 17 19 25 26 27 30 rings", "6 4 5 6 8 11 13 rings", "6 4 5 7 9 10 12 rings", "6 6 8 14 17 19 20 rings", "6 7 9 15 16 23 24 rings" } } }, count { heavy-atom 33, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }