PC-Compounds ::= { { id { id cid 60193968 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 23, 23, 24, 24, 24, 25, 25, 26, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 13, 52, 19, 29, 34, 7, 9, 11, 10, 16, 19, 19, 28, 56, 8, 10, 35, 9, 12, 36, 13, 37, 38, 39, 14, 40, 41, 17, 18, 42, 43, 15, 44, 45, 16, 46, 47, 48, 49, 20, 50, 21, 51, 22, 53, 22, 54, 26, 24, 25, 27, 55, 25, 57, 58, 59, 60, 27, 29, 30, 31, 32, 61, 33, 62, 33, 63, 64, 65, 66, 67 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 10, bottom 8, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 9, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 8, bottom 13, below 37, 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 }, conformers { { x { { 248, 10, -2 }, { -43437, 10, -4 }, { -29965, 10, -4 }, { -2934, 10, -4 }, { -211, 10, -2 }, { -32284, 10, -4 }, { -8364, 10, -4 }, { 3927, 10, -4 }, { 3603, 10, -4 }, { -8504, 10, -4 }, { -13465, 10, -4 }, { 16765, 10, -4 }, { 16809, 10, -4 }, { -18058, 10, -4 }, { -27628, 10, -4 }, { -21136, 10, -4 }, { 22552, 10, -4 }, { 22547, 10, -4 }, { -3315, 10, -3 }, { 34122, 10, -4 }, { 34118, 10, -4 }, { 39907, 10, -4 }, { 73644, 10, -4 }, { 72414, 10, -4 }, { 7836, 10, -3 }, { 51757, 10, -4 }, { 61711, 10, -4 }, { -39545, 10, -4 }, { -38239, 10, -4 }, { -48062, 10, -4 }, { -45452, 10, -4 }, { -55273, 10, -4 }, { -53969, 10, -4 }, { -16472, 10, -4 }, { -17735, 10, -4 }, { 78, 10, -3 }, { -2724, 10, -4 }, { -385, 10, -4 }, { -7941, 10, -4 }, { -932, 10, -3 }, { -2207, 10, -3 }, { 15092, 10, -4 }, { 22511, 10, -4 }, { -9375, 10, -4 }, { -23317, 10, -4 }, { -31985, 10, -4 }, { -35962, 10, -4 }, { -10996, 10, -4 }, { -27005, 10, -4 }, { 1814, 10, -3 }, { 18405, 10, -4 }, { 33085, 10, -4 }, { 38514, 10, -4 }, { 38505, 10, -4 }, { 81361, 10, -4 }, { -25702, 10, -4 }, { 79111, 10, -4 }, { 62629, 10, -4 }, { 72554, 10, -4 }, { 89047, 10, -4 }, { -49234, 10, -4 }, { -44489, 10, -4 }, { -61853, 10, -4 }, { -59572, 10, -4 }, { -10956, 10, -4 }, { -11715, 10, -4 }, { -16106, 10, -4 } }, y { { -35213, 10, -4 }, { -5533, 10, -4 }, { 22643, 10, -4 }, { -3131, 10, -3 }, { -10276, 10, -4 }, { 6249, 10, -4 }, { -17866, 10, -4 }, { -16401, 10, -4 }, { -31759, 10, -4 }, { -8229, 10, -4 }, { -41438, 10, -4 }, { -93, 10, -2 }, { -39059, 10, -4 }, { -43983, 10, -4 }, { -33672, 10, -4 }, { -20587, 10, -4 }, { 759, 10, -4 }, { -12945, 10, -4 }, { -3179, 10, -4 }, { 7173, 10, -4 }, { -6532, 10, -4 }, { 3526, 10, -4 }, { 22251, 10, -4 }, { 35713, 10, -4 }, { 34536, 10, -4 }, { 10099, 10, -4 }, { 15625, 10, -4 }, { 18359, 10, -4 }, { 26308, 10, -4 }, { 223, 10, -2 }, { 38199, 10, -4 }, { 34193, 10, -4 }, { 42141, 10, -4 }, { 27209, 10, -4 }, { -17915, 10, -4 }, { -12274, 10, -4 }, { -35532, 10, -4 }, { -9556, 10, -4 }, { 2124, 10, -4 }, { -50959, 10, -4 }, { -39269, 10, -4 }, { -49859, 10, -4 }, { -37466, 10, -4 }, { -45349, 10, -4 }, { -53627, 10, -4 }, { -38343, 10, -4 }, { -31846, 10, -4 }, { -22186, 10, -4 }, { -16622, 10, -4 }, { 3696, 10, -4 }, { -20667, 10, -4 }, { -40274, 10, -4 }, { 14997, 10, -4 }, { -9476, 10, -4 }, { 15691, 10, -4 }, { 4456, 10, -4 }, { 37977, 10, -4 }, { 40286, 10, -4 }, { 38321, 10, -4 }, { 3601, 10, -3 }, { 16691, 10, -4 }, { 44443, 10, -4 }, { 37306, 10, -4 }, { 51409, 10, -4 }, { 22806, 10, -4 }, { 24082, 10, -4 }, { 38109, 10, -4 } }, z { { -25213, 10, -4 }, { 17779, 10, -4 }, { -21681, 10, -4 }, { -1436, 10, -4 }, { 13846, 10, -4 }, { 1131, 10, -4 }, { -5105, 10, -4 }, { -14423, 10, -4 }, { -14819, 10, -4 }, { 6597, 10, -4 }, { -691, 10, -4 }, { -952, 10, -3 }, { -14096, 10, -4 }, { 13696, 10, -4 }, { 19712, 10, -4 }, { 24263, 10, -4 }, { -17259, 10, -4 }, { 264, 10, -3 }, { 11388, 10, -4 }, { -12838, 10, -4 }, { 7059, 10, -4 }, { -68, 10, -3 }, { 12281, 10, -4 }, { 18796, 10, -4 }, { 5068, 10, -4 }, { 3851, 10, -4 }, { 7677, 10, -4 }, { -99, 10, -4 }, { -11486, 10, -4 }, { 10219, 10, -4 }, { -12554, 10, -4 }, { 9152, 10, -4 }, { -2235, 10, -4 }, { -21022, 10, -4 }, { -10875, 10, -4 }, { -24143, 10, -4 }, { -23002, 10, -4 }, { 13773, 10, -4 }, { 3104, 10, -4 }, { -4276, 10, -4 }, { -7147, 10, -4 }, { -1486, 10, -3 }, { -4927, 10, -4 }, { 20269, 10, -4 }, { 13704, 10, -4 }, { 28645, 10, -4 }, { 12831, 10, -4 }, { 28084, 10, -4 }, { 32644, 10, -4 }, { -26744, 10, -4 }, { 9028, 10, -4 }, { -24663, 10, -4 }, { -18981, 10, -4 }, { 16564, 10, -4 }, { 16187, 10, -4 }, { -639, 10, -3 }, { 27006, 10, -4 }, { 19654, 10, -4 }, { -3261, 10, -4 }, { 4066, 10, -4 }, { 19416, 10, -4 }, { -21395, 10, -4 }, { 17213, 10, -4 }, { -3059, 10, -4 }, { -29375, 10, -4 }, { -11674, 10, -4 }, { -21942, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967CB000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1126509, 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 { 45671, 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 { "10074138 170 18040998487718782345", "10369192 42 18201443601142462689", "10675989 125 17980484455686911561", "10930396 42 18191584366365128259", "11112241 14 18268709420791844141", "11135609 201 18413103953387157377", "11720765 8 17475797550375097023", "13911987 19 17775004613072976106", "13947947 63 18042383855585933472", "14395042 24 17896896533333977683", "14950920 106 16879069848651267632", "15324884 4 18049759310544129231", "15326921 28 18342448292566916440", "15338160 23 18263920106927928068", "16114785 44 18340198691265147407", "16120349 189 18342171181108621476", "19053607 189 18116167592305816133", "19309040 13 17702675337059162321", "20505436 4 12461643259290930422", "21033648 29 18410301293689095460", "21133410 32 14547595020155079316", "23522609 53 17750803336973386404", "23523766 6 16472038542615575398", "23559900 14 17755042808189125199", "25222932 49 13412494262693739933", "3418910 222 16971104654618250200", "376196 1 18268149760471946579", "4112364 45 18187919513541639896", "42767 28 14404888211631916408", "4756326 101 16661743507400426485", "484985 159 10809606100591519509", "4938544 92 18262795298026953688", "57527585 21 16558483997320082331", "59521099 67 16895099229367002529", "9896288 288 18263361568159556322" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66715, 10, -2 }, { 1571, 10, -2 }, { 704, 10, -2 }, { 223, 10, -2 }, { 2766, 10, -2 }, { 142, 10, -2 }, { 22, 10, -2 }, { -2844, 10, -2 }, { -777, 10, -2 }, { -49, 10, -1 }, { 38, 10, -2 }, { -45, 10, -2 }, { 71, 10, -2 }, { 557, 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 { 1418815, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3691, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 19, 24, 23, 35, 39, 18, 34, 11, 27, 15, 30, 29, 13, 32, 31, 2, 26, 25, 20, 48, 28, 16, 40, 5, 43, 10, 46, 47, 33, 42, 17, 41, 22, 21, 6, 38, 7, 45, 4, 8, 12, 36, 14, 37, 3, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.68", "10 0.3", "11 0.27", "12 -0.11", "13 0.28", "16 0.3", "17 -0.15", "18 -0.15", "19 0.69", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.07", "24 -0.2", "25 -0.2", "26 -0.07", "27 -0.1", "28 0.12", "29 0.08", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.69", "5 -0.66", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "55 0.1", "56 0.37", "57 0.1", "58 0.1", "59 0.1", "6 -0.55", "60 0.1", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 0.21", "8 0.11", "9 0.21" } }, { 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 { 82, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "4 4 7 8 9 rings", "6 12 17 18 20 21 22 rings", "6 28 29 30 31 32 33 rings" } } }, count { heavy-atom 34, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }