PC-Compounds ::= { { id { id cid 52683192 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 6, 10, 8, 13, 19, 22, 7, 10, 9, 11, 12, 7, 16, 17, 9, 15, 23, 14, 14, 24, 18, 27, 19, 25, 26, 28, 18, 29, 20, 30, 21, 31, 32, 33, 34, 21, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 11, ltop 5, lbottom 24, right 14, rtop 28, rbottom 10, parity opposite, 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 }, conformers { { x { { -39529, 10, -4 }, { 45966, 10, -4 }, { 68918, 10, -4 }, { -30296, 10, -4 }, { 11466, 10, -4 }, { -50847, 10, -4 }, { -4402, 10, -3 }, { 35346, 10, -4 }, { 22346, 10, -4 }, { -2687, 10, -3 }, { -2268, 10, -4 }, { 13586, 10, -4 }, { 57871, 10, -4 }, { -1372, 10, -3 }, { 37467, 10, -4 }, { -64764, 10, -4 }, { -51407, 10, -4 }, { 26586, 10, -4 }, { 65423, 10, -4 }, { -71837, 10, -4 }, { -65264, 10, -4 }, { 75846, 10, -4 }, { 20821, 10, -4 }, { -3173, 10, -4 }, { 55687, 10, -4 }, { 6402, 10, -3 }, { 5421, 10, -4 }, { -12596, 10, -4 }, { 47414, 10, -4 }, { -69962, 10, -4 }, { -46374, 10, -4 }, { 28238, 10, -4 }, { 59055, 10, -4 }, { 7449, 10, -3 }, { -82616, 10, -4 }, { -7093, 10, -3 }, { 69539, 10, -4 }, { 85147, 10, -4 }, { 7831, 10, -3 } }, y { { 15482, 10, -4 }, { -2994, 10, -4 }, { -19039, 10, -4 }, { -6783, 10, -4 }, { 9193, 10, -4 }, { 2822, 10, -4 }, { -8351, 10, -4 }, { 5518, 10, -4 }, { 466, 10, -4 }, { 5292, 10, -4 }, { 3859, 10, -4 }, { 22975, 10, -4 }, { 1349, 10, -4 }, { 10465, 10, -4 }, { 193, 10, -2 }, { 2779, 10, -4 }, { -19963, 10, -4 }, { 28029, 10, -4 }, { -10779, 10, -4 }, { -884, 10, -3 }, { -20075, 10, -4 }, { -30705, 10, -4 }, { -10301, 10, -4 }, { -6408, 10, -4 }, { 7764, 10, -4 }, { 6786, 10, -4 }, { 30133, 10, -4 }, { 20618, 10, -4 }, { 23654, 10, -4 }, { 11514, 10, -4 }, { -28797, 10, -4 }, { 38763, 10, -4 }, { -16505, 10, -4 }, { -7605, 10, -4 }, { -9083, 10, -4 }, { -29023, 10, -4 }, { -36744, 10, -4 }, { -28014, 10, -4 }, { -36631, 10, -4 } }, z { { -633, 10, -3 }, { 2713, 10, -4 }, { 2108, 10, -4 }, { 2848, 10, -4 }, { 2594, 10, -4 }, { -3343, 10, -4 }, { 156, 10, -3 }, { 2543, 10, -4 }, { 277, 10, -3 }, { -995, 10, -4 }, { 2833, 10, -4 }, { 2191, 10, -4 }, { -3844, 10, -4 }, { -1066, 10, -4 }, { 214, 10, -3 }, { -5206, 10, -4 }, { 4703, 10, -4 }, { 1966, 10, -4 }, { -8933, 10, -4 }, { -2018, 10, -4 }, { 2874, 10, -4 }, { -2107, 10, -4 }, { 3069, 10, -4 }, { 6343, 10, -4 }, { -1247, 10, -3 }, { 3419, 10, -4 }, { 2257, 10, -4 }, { -481, 10, -3 }, { 2243, 10, -4 }, { -9021, 10, -4 }, { 853, 10, -3 }, { 1765, 10, -4 }, { -15777, 10, -4 }, { -142, 10, -2 }, { -3385, 10, -4 }, { 5299, 10, -4 }, { -8703, 10, -4 }, { -7206, 10, -4 }, { 6743, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0323E1B800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 649383, 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 { 30523, 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 { "10411042 1 18340487765020290184", "10753850 27 18341328912626020682", "11315181 36 18341334474719815649", "11524674 6 17274823584423644655", "12166972 35 18334579074503871469", "12616971 3 17418088866805982981", "13073987 5 18201720682130720568", "13288520 33 18335137631649162917", "13533116 47 18130787906036751960", "13668630 136 18410293614029042250", "13685833 64 18343303665263144812", "13782708 43 18408602582293522559", "13862211 1 18340489972416747714", "13885169 127 18412262801079712393", "14341114 176 18337391651423357129", "14420673 8 18408887343622100955", "15183329 4 18187082832226538946", "15510800 12 17916877807590093734", "17844677 252 18410016572107895209", "19784866 240 18341900692236130696", "2026 5 18341894047911908606", "20621476 38 18412263934803171102", "21033650 10 16805602496012576277", "21130935 74 18270963578483799259", "21150785 3 16950284035270439964", "21267235 1 18335706061543166441", "21623969 137 17775289352409733910", "21682296 61 18412549803425826547", "220451 1 16877653574758786665", "221357 26 18334855038879019253", "22224240 67 11167935853530935852", "2297311 6 18187082871635832773", "23522609 53 18122941756253557800", "23559900 14 18336260262490281697", "23569943 247 18191868912354764426", "239999 70 18409447033273254120", "3004659 81 18259701220181365016", "33532 11 18413107272827255782", "4073 2 17823418377897539993", "4214541 1 18408037434177201865", "465052 167 18272653442114425164", "5104073 3 15553589863445941343", "542803 24 14273724171467701653", "5718773 13 18339360761116876846", "59682541 35 10879702218041911199", "59755656 215 18187362129866099659", "6138700 20 18408886213523657635", "6438161 24 18261105258687699714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43988, 10, -2 }, { 2244, 10, -2 }, { 274, 10, -2 }, { 74, 10, -2 }, { 744, 10, -2 }, { 55, 10, -2 }, { 6, 10, -2 }, { 188, 10, -1 }, { 274, 10, -2 }, { 379, 10, -2 }, { -13, 10, -2 }, { 2, 10, -2 }, { 1, 10, -2 }, { 131, 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 { 93063, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2479, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 15, 5, 47, 54, 52, 48, 24, 7, 43, 53, 44, 28, 60, 11, 50, 36, 59, 34, 35, 26, 61, 10, 22, 33, 29, 49, 21, 51, 8, 40, 30, 9, 25, 45, 39, 57, 19, 62, 55, 16, 1, 6, 41, 3, 23, 17, 12, 38, 27, 31, 20, 18, 42, 13, 14, 4, 37, 46, 32, 58, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.33", "11 -0.18", "12 -0.15", "13 0.28", "14 -0.11", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "23 0.15", "24 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.56", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 0.03", "6 0.04", "7 0.23", "8 0.08", "9 -0.15" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 1 4 6 7 10 rings", "6 5 8 9 12 15 18 rings", "6 6 7 16 17 20 21 rings" } } }, count { heavy-atom 22, 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 } } }