PC-Compounds ::= { { id { id cid 1154253 }, 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 }, element { cl, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 20, 6, 12, 38, 12, 14, 16, 13, 14, 22, 25, 26, 7, 8, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 11, 34, 35, 36, 37, 13, 15, 17, 18, 19, 20, 39, 21, 40, 23, 41, 24, 42, 21, 43, 23, 24, 44, 45, 46, 47, 48, 49, 50, 51 }, order { 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, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, 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, 51 }, conformers { { x { { 63202, 10, -4 }, { 9783, 10, -4 }, { 23844, 10, -4 }, { 8977, 10, -4 }, { -53615, 10, -4 }, { -1425, 10, -4 }, { -3226, 10, -4 }, { 659, 10, -4 }, { 7854, 10, -4 }, { 11726, 10, -4 }, { 9485, 10, -4 }, { 11451, 10, -4 }, { 2509, 10, -4 }, { 21817, 10, -4 }, { -11746, 10, -4 }, { 36433, 10, -4 }, { 33432, 10, -4 }, { -18491, 10, -4 }, { -18978, 10, -4 }, { 47319, 10, -4 }, { 45663, 10, -4 }, { -3957, 10, -3 }, { -32381, 10, -4 }, { -32868, 10, -4 }, { -60144, 10, -4 }, { -61709, 10, -4 }, { -10802, 10, -4 }, { -3639, 10, -4 }, { -12858, 10, -4 }, { -8718, 10, -4 }, { 2933, 10, -4 }, { 5495, 10, -4 }, { 17361, 10, -4 }, { 21454, 10, -4 }, { 12135, 10, -4 }, { 518, 10, -4 }, { 17911, 10, -4 }, { 17832, 10, -4 }, { 37054, 10, -4 }, { 32288, 10, -4 }, { -13051, 10, -4 }, { -13905, 10, -4 }, { 54523, 10, -4 }, { -373, 10, -2 }, { -38156, 10, -4 }, { -54739, 10, -4 }, { -70288, 10, -4 }, { -60959, 10, -4 }, { -72128, 10, -4 }, { -61683, 10, -4 }, { -58143, 10, -4 } }, y { { 3313, 10, -4 }, { -11005, 10, -4 }, { 7578, 10, -4 }, { 23563, 10, -4 }, { 6721, 10, -4 }, { -19236, 10, -4 }, { -30936, 10, -4 }, { -24135, 10, -4 }, { -414, 10, -2 }, { -34622, 10, -4 }, { -46237, 10, -4 }, { 1993, 10, -4 }, { 11897, 10, -4 }, { 20809, 10, -4 }, { 10574, 10, -4 }, { 1926, 10, -4 }, { 28815, 10, -4 }, { 6609, 10, -4 }, { 13255, 10, -4 }, { 9555, 10, -4 }, { 2345, 10, -3 }, { 8013, 10, -4 }, { 533, 10, -3 }, { 11976, 10, -4 }, { -2908, 10, -4 }, { 15104, 10, -4 }, { -13761, 10, -4 }, { -2728, 10, -3 }, { -358, 10, -2 }, { -28571, 10, -4 }, { -15788, 10, -4 }, { -49937, 10, -4 }, { -37314, 10, -4 }, { -29986, 10, -4 }, { -38412, 10, -4 }, { -51791, 10, -4 }, { -53217, 10, -4 }, { -16211, 10, -4 }, { -8476, 10, -4 }, { 39177, 10, -4 }, { 4549, 10, -4 }, { 16328, 10, -4 }, { 29523, 10, -4 }, { 2348, 10, -4 }, { 14022, 10, -4 }, { -1244, 10, -3 }, { -5119, 10, -4 }, { 966, 10, -4 }, { 15365, 10, -4 }, { 11285, 10, -4 }, { 25466, 10, -4 } }, z { { -3374, 10, -4 }, { -6398, 10, -4 }, { -1364, 10, -4 }, { 3512, 10, -4 }, { 4, 10, -4 }, { -2265, 10, -4 }, { -11991, 10, -4 }, { 121, 10, -2 }, { -10776, 10, -4 }, { 13228, 10, -4 }, { 3598, 10, -4 }, { -2709, 10, -4 }, { 307, 10, -4 }, { 2461, 10, -4 }, { 227, 10, -4 }, { -3237, 10, -4 }, { 4509, 10, -4 }, { 11801, 10, -4 }, { -1142, 10, -3 }, { -1279, 10, -4 }, { 2725, 10, -4 }, { 79, 10, -4 }, { 11726, 10, -4 }, { -11495, 10, -4 }, { 8647, 10, -4 }, { -8615, 10, -4 }, { -2885, 10, -4 }, { -22324, 10, -4 }, { -9967, 10, -4 }, { 15693, 10, -4 }, { 1883, 10, -3 }, { -17236, 10, -4 }, { -14389, 10, -4 }, { 11185, 10, -4 }, { 23504, 10, -4 }, { 6614, 10, -4 }, { 4209, 10, -4 }, { -9763, 10, -4 }, { -6195, 10, -4 }, { 7494, 10, -4 }, { 2099, 10, -3 }, { -20537, 10, -4 }, { 4278, 10, -4 }, { 20941, 10, -4 }, { -2076, 10, -3 }, { 8843, 10, -4 }, { 5141, 10, -4 }, { 18856, 10, -4 }, { -5227, 10, -4 }, { -18878, 10, -4 }, { -8631, 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 "00119CCD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 758811, 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 { 40714, 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 17618784656796052599", "10906281 52 17749973076011823013", "1100329 8 18341328994093509128", "11421498 54 17346046580210274737", "11488393 25 18265342706969710827", "11719270 70 18411130316766134235", "11991303 11 18190189060334557534", "12160290 23 17763776537758868735", "12236239 1 17275387616271149073", "12553582 1 17331692241029879471", "12592029 89 18336260163288841441", "12730499 353 18335987493644174105", "12788726 201 17763164144427006618", "13083527 12 18048025273137466698", "13140716 1 18411133670950878682", "13540713 4 17698450159256629408", "138480 1 17907016179545289543", "13911987 19 18337122236314147380", "14790565 3 18338516468734534917", "14866123 147 18338513170484962354", "14955137 171 18194110812231895426", "15664445 248 17764308336963585487", "15775530 1 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"238918 7 18191607426055615795", "249057 3 18334582378362026244", "3178227 256 18410301306278630985", "3298306 158 18335137566159043102", "335352 9 18413672427064134428", "3383291 50 18340770335198207378", "340366 18 18115595975598689892", "38695281 34 18342173358588104879", "404807 14 14830264882589878364", "4058900 60 18336837407078507497", "4340502 62 18341621438411386313", "5265222 85 18262247732604474932", "550186 7 16516782811117784501", "59755656 215 18261393312995067021", "59755656 520 18340764944011086964", "6138700 20 18339366249974110126", "6669772 16 18342179947369091942", "6679774 75 18115288017832832578", "7399639 24 18261384542883306717", "81228 2 17688014732096577472" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51701, 10, -2 }, { 1125, 10, -2 }, { 475, 10, -2 }, { 116, 10, -2 }, { 601, 10, -2 }, { 749, 10, -2 }, { 4, 10, -2 }, { -916, 10, -2 }, { -44, 10, -2 }, { -332, 10, -2 }, { 5, 10, -2 }, { 69, 10, -2 }, { 5, 10, -1 }, { 66, 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 { 1110119, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 288, 10, 0 } } } } }, 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, 14, 10, 13, 16, 3, 15, 7, 9, 8, 5, 6, 4, 12, 11, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.14", "12 -0.07", "13 0.17", "14 0.14", "15 0.05", "16 -0.18", "17 -0.11", "18 -0.15", "19 -0.15", "2 -0.85", "20 0.14", "21 -0.15", "22 0.1", "23 -0.15", "24 -0.15", "25 0.37", "26 0.37", "3 0.33", "38 0.4", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.84", "6 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 { 52, 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 { "8", "1 2 cation", "1 2 donor", "1 5 cation", "3 3 4 14 cation", "5 3 4 12 13 14 rings", "6 15 18 19 22 23 24 rings", "6 3 14 16 17 20 21 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 26, 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 } } }