PC-Compounds ::= { { id { id cid 102669 }, 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 }, element { o, o, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21 }, aid2 { 10, 12, 8, 15, 16, 10, 12, 30, 6, 7, 9, 10, 8, 22, 23, 11, 24, 25, 26, 27, 13, 14, 12, 28, 29, 17, 31, 18, 32, 19, 33, 34, 20, 35, 36, 21, 37, 21, 38, 39, 40, 41, 42, 43, 44, 45 }, order { double, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 10, parity any, 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 }, conformers { { x { { 2158, 10, -4 }, { -23027, 10, -4 }, { 33536, 10, -4 }, { -10288, 10, -4 }, { -4009, 10, -4 }, { 9188, 10, -4 }, { -4472, 10, -4 }, { 21238, 10, -4 }, { -15783, 10, -4 }, { -3474, 10, -4 }, { -16587, 10, -4 }, { -169, 10, -2 }, { -24483, 10, -4 }, { -17631, 10, -4 }, { 34456, 10, -4 }, { 45221, 10, -4 }, { -35153, 10, -4 }, { -28302, 10, -4 }, { 46902, 10, -4 }, { 44474, 10, -4 }, { -37064, 10, -4 }, { 9658, 10, -4 }, { 8995, 10, -4 }, { -4496, 10, -4 }, { 4122, 10, -4 }, { 21448, 10, -4 }, { 20824, 10, -4 }, { -25952, 10, -4 }, { -16198, 10, -4 }, { -10343, 10, -4 }, { -23437, 10, -4 }, { -10976, 10, -4 }, { 34285, 10, -4 }, { 26262, 10, -4 }, { 46398, 10, -4 }, { 54373, 10, -4 }, { -41979, 10, -4 }, { -29796, 10, -4 }, { 462, 10, -2 }, { 48014, 10, -4 }, { 5603, 10, -3 }, { 5429, 10, -3 }, { 37451, 10, -4 }, { 41822, 10, -4 }, { -45374, 10, -4 } }, y { { 5845, 10, -4 }, { 38458, 10, -4 }, { -5265, 10, -4 }, { 21887, 10, -4 }, { 1259, 10, -4 }, { -6772, 10, -4 }, { 10987, 10, -4 }, { 2517, 10, -4 }, { -8652, 10, -4 }, { 9727, 10, -4 }, { 20153, 10, -4 }, { 27831, 10, -4 }, { -9142, 10, -4 }, { -17045, 10, -4 }, { -14719, 10, -4 }, { 3553, 10, -4 }, { -18126, 10, -4 }, { -26028, 10, -4 }, { -23358, 10, -4 }, { 1346, 10, -3 }, { -26568, 10, -4 }, { -12813, 10, -4 }, { -13789, 10, -4 }, { 5659, 10, -4 }, { 17753, 10, -4 }, { 8943, 10, -4 }, { 89, 10, -2 }, { 14558, 10, -4 }, { 27367, 10, -4 }, { 27175, 10, -4 }, { -2809, 10, -4 }, { -16805, 10, -4 }, { -9659, 10, -4 }, { -2194, 10, -3 }, { 8978, 10, -4 }, { -222, 10, -3 }, { -18554, 10, -4 }, { -32596, 10, -4 }, { -31763, 10, -4 }, { -27578, 10, -4 }, { -17914, 10, -4 }, { 18127, 10, -4 }, { 21629, 10, -4 }, { 8583, 10, -4 }, { -33561, 10, -4 } }, z { { 21599, 10, -4 }, { 1244, 10, -4 }, { -2596, 10, -4 }, { 10917, 10, -4 }, { -1477, 10, -4 }, { -2202, 10, -4 }, { -13477, 10, -4 }, { -1722, 10, -4 }, { -1585, 10, -4 }, { 11345, 10, -4 }, { -12727, 10, -4 }, { 235, 10, -4 }, { 9256, 10, -4 }, { -12522, 10, -4 }, { 8544, 10, -4 }, { -2746, 10, -4 }, { 9158, 10, -4 }, { -1262, 10, -3 }, { 74, 10, -2 }, { -14241, 10, -4 }, { -1781, 10, -4 }, { -11357, 10, -4 }, { 6201, 10, -4 }, { -23055, 10, -4 }, { -1366, 10, -3 }, { 713, 10, -3 }, { -10518, 10, -4 }, { -13649, 10, -4 }, { -20968, 10, -4 }, { 19598, 10, -4 }, { 17996, 10, -4 }, { -21097, 10, -4 }, { 18277, 10, -4 }, { 8399, 10, -4 }, { 672, 10, -3 }, { -4415, 10, -4 }, { 17596, 10, -4 }, { -21139, 10, -4 }, { 144, 10, -2 }, { -2649, 10, -4 }, { 10008, 10, -4 }, { -15665, 10, -4 }, { -12303, 10, -4 }, { -23686, 10, -4 }, { -1858, 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 "0001910D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 592239, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10090160 65 17899695949656425780", "10764073 3 14471958334767994959", "11578080 2 18200016477936349161", "12422481 6 17979105724524986611", "12553582 1 18269833284335269926", "12643181 29 17764873490615778798", "12714826 92 18202562882362043170", "12788726 201 18409736165881072443", "12916754 54 18260268521574928022", "13004483 165 18410288133898802775", "13134695 92 18123183765439306855", "13544653 18 18335421330385393310", "13583140 156 17774138134298389610", "13681431 1 17828756580113009149", "13911987 19 17390811203370673508", "13955234 65 17401772316566982603", "14178342 30 18192694662914526090", "14251757 17 16154535627235075814", "15099037 8 18334008359623540594", "15375462 189 18270121352208014610", "16945 1 18267882609273731053", "17492 89 18336264561895378922", "1813 80 18126864899734689119", "18222031 100 17702942685513838343", "19765921 60 17338987547840521529", "19784866 135 18410848850453510315", "200 152 18114462370277430878", "20600515 1 17272314575580713759", "20645476 183 17978216171698410417", "21029758 27 18197788910348863439", "21330990 113 17058958664974501718", "21524375 3 17975128734568807773", "22112679 90 18053412012841164709", "22907989 373 18412542093822679565", "23419403 2 17416665003748351601", "23558518 356 18187650167805955386", "23559900 14 18337376168118535002", "23598288 3 18342452600123896950", "312423 11 18187091633326840646", "352729 6 18056197964657132342", "4340502 62 17838061399427655185", "5104073 3 18263630785541717034", "53777708 50 18334016056394520862", "58051976 100 18262802835510097814", "7164475 11 18408882932484758390", "7615 1 18114177506813967246", "81228 2 18262783125831297425", "9981440 41 16913663533740323834" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41047, 10, -2 }, { 785, 10, -2 }, { 361, 10, -2 }, { 147, 10, -2 }, { 955, 10, -2 }, { 2, 10, 0 }, { 12, 10, -2 }, { -517, 10, -2 }, { -62, 10, -2 }, { -299, 10, -2 }, { -5, 10, -2 }, { -16, 10, -2 }, { 13, 10, -2 }, { -136, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 852236, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2326, 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 { 1, 17, 10, 31, 19, 11, 26, 29, 8, 21, 2, 7, 27, 24, 20, 25, 28, 18, 5, 23, 9, 3, 12, 4, 6, 13, 15, 14, 30, 16, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "10 0.57", "11 0.06", "12 0.57", "13 -0.15", "14 -0.15", "15 0.27", "16 0.27", "17 -0.15", "18 -0.15", "2 -0.57", "21 -0.15", "3 -0.81", "30 0.37", "31 0.15", "32 0.15", "37 0.15", "38 0.15", "4 -0.49", "45 0.15", "5 0.2", "8 0.27", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 68, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "6 4 5 7 10 11 12 rings", "6 9 13 14 17 18 21 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }