PC-Compounds ::= { { id { id cid 5841742 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 21, 3, 8, 40, 13, 5, 9, 19, 7, 8, 15, 9, 16, 11, 12, 13, 14, 20, 12, 32, 33, 21, 22, 23, 34, 35, 36, 37, 38, 39, 18, 19, 29, 25, 31, 26, 27, 41, 24, 24, 42, 28, 43, 44, 30, 45, 30, 46, 28, 47, 51, 48, 49, 50, 52, 53, 54, 55 }, order { double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 13, rtop 21, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -34072, 10, -4 }, { -20497, 10, -4 }, { -29048, 10, -4 }, { 34287, 10, -4 }, { 40512, 10, -4 }, { 1542, 10, -4 }, { 15182, 10, -4 }, { -7134, 10, -4 }, { 2062, 10, -3 }, { -52512, 10, -4 }, { -1224, 10, -4 }, { 12417, 10, -4 }, { -41103, 10, -4 }, { -64999, 10, -4 }, { -4274, 10, -4 }, { 24004, 10, -4 }, { 59615, 10, -4 }, { 73254, 10, -4 }, { 54229, 10, -4 }, { -51105, 10, -4 }, { -43392, 10, -4 }, { -66846, 10, -4 }, { -75954, 10, -4 }, { -56914, 10, -4 }, { 81462, 10, -4 }, { 6239, 10, -3 }, { -62102, 10, -4 }, { -74502, 10, -4 }, { 50818, 10, -4 }, { 7603, 10, -3 }, { 79317, 10, -4 }, { -7289, 10, -4 }, { 16551, 10, -4 }, { 3135, 10, -4 }, { -10611, 10, -4 }, { -10156, 10, -4 }, { 34021, 10, -4 }, { 25221, 10, -4 }, { 19876, 10, -4 }, { -23441, 10, -4 }, { -41515, 10, -4 }, { -7675, 10, -3 }, { -85734, 10, -4 }, { -58517, 10, -4 }, { 92111, 10, -4 }, { 58263, 10, -4 }, { -60971, 10, -4 }, { 55771, 10, -4 }, { 48005, 10, -4 }, { 41647, 10, -4 }, { -83041, 10, -4 }, { 8242, 10, -3 }, { 89689, 10, -4 }, { 73849, 10, -4 }, { 7939, 10, -3 } }, y { { 22845, 10, -4 }, { 802, 10, -3 }, { -2497, 10, -4 }, { 2676, 10, -4 }, { 859, 10, -4 }, { 18168, 10, -4 }, { 16836, 10, -4 }, { 6926, 10, -4 }, { 4224, 10, -4 }, { -8889, 10, -4 }, { -5724, 10, -4 }, { -7055, 10, -4 }, { 532, 10, -4 }, { -3945, 10, -4 }, { 31706, 10, -4 }, { 28922, 10, -4 }, { -133, 10, -2 }, { -14633, 10, -4 }, { -694, 10, -4 }, { -22407, 10, -4 }, { 14959, 10, -4 }, { 10131, 10, -4 }, { -12674, 10, -4 }, { 19049, 10, -4 }, { -3354, 10, -4 }, { 1059, 10, -3 }, { -30975, 10, -4 }, { -26128, 10, -4 }, { -25402, 10, -4 }, { 9257, 10, -4 }, { -28022, 10, -4 }, { -14761, 10, -4 }, { -16926, 10, -4 }, { 39468, 10, -4 }, { 31611, 10, -4 }, { 35008, 10, -4 }, { 26928, 10, -4 }, { 32901, 10, -4 }, { 36666, 10, -4 }, { 16426, 10, -4 }, { -264, 10, -2 }, { 13329, 10, -4 }, { -9097, 10, -4 }, { 29418, 10, -4 }, { -4216, 10, -4 }, { 20459, 10, -4 }, { -41457, 10, -4 }, { -33946, 10, -4 }, { -2812, 10, -3 }, { -23863, 10, -4 }, { -32816, 10, -4 }, { 18038, 10, -4 }, { -27136, 10, -4 }, { -33308, 10, -4 }, { -34082, 10, -4 } }, z { { 1437, 10, -4 }, { -5089, 10, -4 }, { -5392, 10, -4 }, { 5333, 10, -4 }, { -5388, 10, -4 }, { -2333, 10, -4 }, { 262, 10, -4 }, { -2573, 10, -4 }, { 2704, 10, -4 }, { -1222, 10, -4 }, { -43, 10, -4 }, { 2552, 10, -4 }, { -1845, 10, -4 }, { 2878, 10, -4 }, { -4967, 10, -4 }, { 435, 10, -4 }, { -313, 10, -4 }, { 2286, 10, -4 }, { -2755, 10, -4 }, { -4591, 10, -4 }, { 1918, 10, -4 }, { 6478, 10, -4 }, { 3545, 10, -4 }, { 6089, 10, -4 }, { 2434, 10, -4 }, { -2614, 10, -4 }, { -3878, 10, -4 }, { 179, 10, -4 }, { -464, 10, -4 }, { -17, 10, -4 }, { 4952, 10, -4 }, { -69, 10, -4 }, { 4457, 10, -4 }, { -7017, 10, -4 }, { -13899, 10, -4 }, { 3655, 10, -4 }, { 435, 10, -3 }, { -9694, 10, -4 }, { 6997, 10, -4 }, { -9921, 10, -4 }, { -7781, 10, -4 }, { 9575, 10, -4 }, { 6691, 10, -4 }, { 8797, 10, -4 }, { 4429, 10, -4 }, { -4531, 10, -4 }, { -65, 10, -2 }, { -5188, 10, -4 }, { 9761, 10, -4 }, { -6239, 10, -4 }, { 724, 10, -4 }, { 9, 10, -3 }, { 8378, 10, -4 }, { 1283, 10, -3 }, { -4166, 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 "0059234E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 128353, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35552, 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 { "100830 39 18340206302511814969", "10299344 5 18408605859601632098", "10319926 262 18201709653213191665", "10411042 1 18409446981876558548", "10625338 86 14908180837552009114", "10939801 23 18271805787368873614", "11135926 11 18334570197170116735", "11315181 36 18409730673625540913", "11524674 6 16702300170068241743", "117089 54 17973448990804817595", "11963148 33 18336257951561051674", "11991303 11 14562825377385840874", "12166972 35 18342740758027918609", "125118 31 9799688208413008106", "12522641 126 18042131023783517372", "13248334 5 18048598415275972788", "1361 4 18339080393909646582", "13685833 64 18411982472790295168", "13690498 29 18113328705180630333", "13811026 1 18342457011150274870", "13885169 127 18411700972138765329", "14040222 275 18188793681679445924", "14178184 131 18130784624803583559", "14251764 18 18343584044812218044", "14394314 77 18336267838691136057", "14556957 393 15285645343778073279", "14849402 71 18339928241607285008", "15183329 4 17603300457959023626", "15198563 99 16226320417903602694", "15352257 5 18410573985378798194", "18335252 98 18410573999033281184", "18608769 82 18411979148511988440", "18681886 176 18341045315429388697", "19841028 212 18267022761734263914", "21130935 74 18342175532274222794", "21197605 99 18412545397718413038", "21267235 1 18409450314844480961", "21315759 40 18333737909495465516", "23522609 53 18119842215821349157", "23559900 14 18338792438201488521", "23569943 247 18118400644935290690", "24771750 20 18045507662942704108", "25025965 108 18130213970059070015", "3383291 50 18261110820074860275", "397830 11 16414617410694298434", "4073 2 18188776179117956914", "44389302 135 18267013965841832042", "4461854 278 18130515244296834639", "5104073 3 18059859506388260465", "54039377 194 18334861671410999659", "6691757 9 15913322516482429103", "9831232 110 18198911314833154142", "99344 41 18411700950369114358", "9962374 69 18199460129658508399", "999808 66 18114190756746313235" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61217, 10, -2 }, { 2698, 10, -2 }, { 334, 10, -2 }, { 71, 10, -2 }, { 1214, 10, -2 }, { 33, 10, -2 }, { -1, 10, -2 }, { 1787, 10, -2 }, { -273, 10, -2 }, { -151, 10, -2 }, { 12, 10, -2 }, { -15, 10, -2 }, { -1, 10, -2 }, { -12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1348785, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3307, 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 { 2, 30, 16, 12, 25, 21, 35, 14, 20, 27, 33, 26, 17, 11, 15, 3, 5, 28, 10, 4, 24, 22, 7, 29, 31, 18, 9, 1, 19, 34, 23, 13, 6, 8, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 0.09", "11 -0.15", "12 -0.15", "13 0.36", "14 0.03", "15 0.14", "16 0.14", "17 -0.14", "18 -0.14", "19 0.18", "2 -0.46", "20 -0.15", "21 0.56", "22 -0.18", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.49", "30 -0.15", "31 0.14", "32 0.15", "33 0.15", "4 -0.18", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.18", "51 0.15", "52 0.15", "6 -0.14", "7 -0.14", "8 0.1", "9 0.18" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 10 13 14 21 22 24 rings", "6 10 14 20 23 27 28 rings", "6 17 18 19 25 26 30 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 31, 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 2 } } }