PC-Compounds ::= { { id { id cid 9821465 }, 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 }, element { 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, 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, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28 }, aid2 { 25, 72, 3, 4, 7, 10, 5, 8, 29, 6, 9, 30, 6, 31, 32, 33, 34, 11, 35, 36, 13, 14, 37, 12, 15, 38, 39, 40, 12, 41, 42, 43, 44, 16, 45, 46, 47, 48, 49, 18, 50, 17, 51, 52, 19, 53, 54, 20, 55, 22, 23, 56, 21, 24, 25, 57, 58, 59, 60, 61, 62, 63, 64, 26, 28, 27, 65, 27, 66, 67, 68, 69, 70, 71 }, order { 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, double, 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 } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 7, below 10, parity any, type tetrahedral }, tetrahedral { center 3, above 2, top 5, bottom 8, below 29, parity any, type tetrahedral }, tetrahedral { center 4, above 2, top 6, bottom 9, below 30, parity any, type tetrahedral }, tetrahedral { center 8, above 3, top 13, bottom 14, below 37, parity any, type tetrahedral }, tetrahedral { center 25, above 1, top 27, bottom 21, below 65, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 4, lbottom 12, right 15, rtop 50, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 55, right 20, rtop 21, rbottom 24, 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, 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 }, conformers { { x { { 81913, 10, -4 }, { -11773, 10, -4 }, { -25625, 10, -4 }, { -2352, 10, -4 }, { -24113, 10, -4 }, { -9221, 10, -4 }, { -9657, 10, -4 }, { -37628, 10, -4 }, { 1188, 10, -3 }, { -9738, 10, -4 }, { 5044, 10, -4 }, { 13726, 10, -4 }, { -5099, 10, -3 }, { -38112, 10, -4 }, { 22343, 10, -4 }, { -54782, 10, -4 }, { -68477, 10, -4 }, { 36013, 10, -4 }, { -71962, 10, -4 }, { 46483, 10, -4 }, { 60653, 10, -4 }, { -61545, 10, -4 }, { -73376, 10, -4 }, { 45053, 10, -4 }, { 68285, 10, -4 }, { 52903, 10, -4 }, { 67433, 10, -4 }, { 3762, 10, -3 }, { -26975, 10, -4 }, { -2466, 10, -4 }, { -27297, 10, -4 }, { -30159, 10, -4 }, { -5375, 10, -4 }, { -7622, 10, -4 }, { -13418, 10, -4 }, { -15336, 10, -4 }, { -36798, 10, -4 }, { 961, 10, -4 }, { -14168, 10, -4 }, { -13434, 10, -4 }, { 5873, 10, -4 }, { 8737, 10, -4 }, { 23857, 10, -4 }, { 10804, 10, -4 }, { -59012, 10, -4 }, { -50918, 10, -4 }, { -48084, 10, -4 }, { -31396, 10, -4 }, { -36152, 10, -4 }, { 19945, 10, -4 }, { -47101, 10, -4 }, { -54693, 10, -4 }, { -76243, 10, -4 }, { -68632, 10, -4 }, { 38412, 10, -4 }, { -81625, 10, -4 }, { 65878, 10, -4 }, { 60968, 10, -4 }, { -52036, 10, -4 }, { -65178, 10, -4 }, { -59633, 10, -4 }, { -6381, 10, -3 }, { -77348, 10, -4 }, { -80333, 10, -4 }, { 64241, 10, -4 }, { 52742, 10, -4 }, { 48101, 10, -4 }, { 72846, 10, -4 }, { 7258, 10, -3 }, { 36881, 10, -4 }, { 32477, 10, -4 }, { 82126, 10, -4 } }, y { { 258, 10, -4 }, { -11843, 10, -4 }, { -7418, 10, -4 }, { -4424, 10, -4 }, { -7877, 10, -4 }, { -5773, 10, -4 }, { -27204, 10, -4 }, { -15401, 10, -4 }, { -9479, 10, -4 }, { -6895, 10, -4 }, { -31274, 10, -4 }, { -24428, 10, -4 }, { -10129, 10, -4 }, { -15211, 10, -4 }, { -1115, 10, -4 }, { 4201, 10, -4 }, { 8584, 10, -4 }, { -5621, 10, -4 }, { 2321, 10, -3 }, { 2742, 10, -4 }, { -2316, 10, -4 }, { 33099, 10, -4 }, { 24814, 10, -4 }, { 17273, 10, -4 }, { 432, 10, -3 }, { 2428, 10, -3 }, { 19569, 10, -4 }, { 24058, 10, -4 }, { 3144, 10, -4 }, { 6271, 10, -4 }, { -17527, 10, -4 }, { -126, 10, -4 }, { -14195, 10, -4 }, { 325, 10, -3 }, { -31179, 10, -4 }, { -32315, 10, -4 }, { -25856, 10, -4 }, { -5801, 10, -4 }, { 2988, 10, -4 }, { -13751, 10, -4 }, { -42151, 10, -4 }, { -28847, 10, -4 }, { -28103, 10, -4 }, { -28073, 10, -4 }, { -16855, 10, -4 }, { -10884, 10, -4 }, { -18185, 10, -4 }, { -22614, 10, -4 }, { -5317, 10, -4 }, { 9398, 10, -4 }, { 10964, 10, -4 }, { 5025, 10, -4 }, { 1933, 10, -4 }, { 7381, 10, -4 }, { -16161, 10, -4 }, { 25516, 10, -4 }, { -416, 10, -4 }, { -13209, 10, -4 }, { 32417, 10, -4 }, { 43371, 10, -4 }, { 31451, 10, -4 }, { 23835, 10, -4 }, { 34748, 10, -4 }, { 17425, 10, -4 }, { 1019, 10, -4 }, { 35158, 10, -4 }, { 2229, 10, -3 }, { 23034, 10, -4 }, { 24106, 10, -4 }, { 34879, 10, -4 }, { 19285, 10, -4 }, { -9434, 10, -4 } }, z { { 8266, 10, -4 }, { 3717, 10, -4 }, { -1681, 10, -4 }, { -612, 10, -3 }, { -16941, 10, -4 }, { -19813, 10, -4 }, { 3072, 10, -4 }, { 3238, 10, -4 }, { -5905, 10, -4 }, { 18149, 10, -4 }, { 4343, 10, -4 }, { -6185, 10, -4 }, { -2387, 10, -4 }, { 18565, 10, -4 }, { -5111, 10, -4 }, { 1583, 10, -4 }, { -3701, 10, -4 }, { -4468, 10, -4 }, { -313, 10, -4 }, { -3673, 10, -4 }, { -2584, 10, -4 }, { -557, 10, -3 }, { 14848, 10, -4 }, { -338, 10, -3 }, { 8907, 10, -4 }, { 7451, 10, -4 }, { 7956, 10, -4 }, { -12264, 10, -4 }, { 1049, 10, -4 }, { -3521, 10, -4 }, { -21059, 10, -4 }, { -21776, 10, -4 }, { -25671, 10, -4 }, { -25827, 10, -4 }, { -6438, 10, -4 }, { 10917, 10, -4 }, { 12, 10, -4 }, { 20314, 10, -4 }, { 19783, 10, -4 }, { 25786, 10, -4 }, { 3232, 10, -4 }, { 14382, 10, -4 }, { -467, 10, -3 }, { -16117, 10, -4 }, { 937, 10, -4 }, { -13329, 10, -4 }, { 22049, 10, -4 }, { 22939, 10, -4 }, { 22794, 10, -4 }, { -4212, 10, -4 }, { -2259, 10, -4 }, { 12488, 10, -4 }, { 276, 10, -4 }, { -14608, 10, -4 }, { -4628, 10, -4 }, { -4968, 10, -4 }, { -12063, 10, -4 }, { -1261, 10, -4 }, { -196, 10, -4 }, { -4401, 10, -4 }, { -16225, 10, -4 }, { 20073, 10, -4 }, { 17222, 10, -4 }, { 18961, 10, -4 }, { 18555, 10, -4 }, { 6063, 10, -4 }, { 17122, 10, -4 }, { -949, 10, -4 }, { 16512, 10, -4 }, { -11752, 10, -4 }, { -2054, 10, -3 }, { 9027, 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 "0095DD1900000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 781707, 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 { 40767, 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 { "10076449 9 10231751214793919374", "10554248 39 16558199197927622108", "10906281 52 17459209463423390135", "11456790 92 18409162217149623968", "117089 54 10302651019595692605", "12236239 1 17775568671481848686", "12422481 6 17094963247421291463", "125118 31 18411138065346474688", "13167372 99 18409729577718089436", "13540713 4 15938359353977908215", "13540713 5 14906518281761534375", "1361 4 9222964663824354348", "13685833 64 7997973474708835222", "13690498 29 17202469174197262063", "13911987 19 16845573094130686239", "13914758 101 18411418410445606194", "14251764 30 9223237338391171105", "14556957 393 16056891234241943457", "15352257 5 8286201656290916889", "15840311 113 18339649919758074805", "16994733 274 18202274814494378499", "18335252 98 8574709109725801292", "19302320 297 18187373133604499805", "19438510 23 18261115137022465891", "20105231 36 13912323461293355536", "20511986 3 17560792286673470094", "20554085 129 17917698107446408658", "20715895 44 18411984676198338272", "21033648 29 18339629144880223792", "21130935 74 18260827142164898922", "21150785 3 12247679387578626328", "21267235 1 9511455637517028135", "21298829 104 18412263947577602036", "21403212 168 18412258429288353858", "21424621 283 18408886222413830899", "21774942 28 17917435267768247096", "21781055 127 17968674709368096334", "21859007 373 18335417942083335220", "22122407 14 18339932605356854801", "23522609 53 16878812476698421316", "255183 451 10015568507501559291", "2748736 6 18411416228671220133", "2838139 119 18343579664193872901", "312425 54 17603865624073157370", "3633792 109 18059580148856799790", "4093350 32 18339923714917275546", "465052 167 11674873394999275370", "474113 269 12469217834757245473", "5104073 3 17967254187452928835", "5385378 56 18114177489344662642", "563151 248 15140688003136617977", "57724786 102 17968940941432416860", "636775 72 18411979191356971985", "9896288 288 13479675509777073351", "999808 66 7925911487367931881" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57036, 10, -2 }, { 2132, 10, -2 }, { 335, 10, -2 }, { 143, 10, -2 }, { 27, 10, -1 }, { 101, 10, -2 }, { 8, 10, -2 }, { 2083, 10, -2 }, { 545, 10, -2 }, { -28, 10, -1 }, { 32, 10, -2 }, { -68, 10, -2 }, { -5, 10, -2 }, { 36, 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 { 1167247, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 331, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 92, 36, 74, 72, 35, 11, 53, 2, 90, 93, 88, 54, 17, 10, 79, 84, 65, 77, 42, 71, 63, 14, 56, 50, 33, 12, 13, 76, 29, 23, 86, 46, 69, 26, 70, 44, 41, 60, 49, 91, 28, 83, 82, 94, 32, 31, 85, 43, 61, 40, 20, 81, 15, 62, 39, 55, 80, 45, 47, 48, 25, 24, 89, 21, 38, 68, 75, 57, 87, 3, 7, 4, 22, 37, 95, 96, 64, 67, 30, 6, 27, 9, 52, 19, 16, 98, 18, 34, 97, 78, 99, 5, 59, 51, 1, 73, 66, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.68", "12 0.14", "15 -0.15", "18 -0.15", "20 -0.14", "21 0.14", "24 -0.14", "25 0.28", "26 0.14", "28 -0.3", "4 0.14", "50 0.15", "55 0.15", "70 0.15", "71 0.15", "72 0.4", "9 -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 { 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 { "8", "1 1 acceptor", "1 1 donor", "1 14 hydrophobe", "3 19 22 23 hydrophobe", "5 2 3 4 5 6 rings", "5 8 13 16 17 19 hydrophobe", "6 2 4 7 9 11 12 rings", "6 20 21 24 25 26 27 rings" } } }, count { heavy-atom 28, atom-chiral 5, atom-chiral-def 1, atom-chiral-undef 4, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }