PC-Compounds ::= { { id { id cid 63019963 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 10, 10, 11, 12, 13, 13, 13 }, aid2 { 8, 12, 9, 26, 9, 11, 12, 6, 7, 9, 14, 8, 15, 16, 10, 17, 18, 11, 19, 20, 21, 22, 13, 23, 24, 25 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 14, 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 }, conformers { { x { { -1813, 10, -3 }, { 15462, 10, -4 }, { 21291, 10, -4 }, { -28781, 10, -4 }, { 1615, 10, -3 }, { 5243, 10, -4 }, { 2942, 10, -3 }, { -8769, 10, -4 }, { 1803, 10, -3 }, { 40612, 10, -4 }, { -1606, 10, -3 }, { -30952, 10, -4 }, { -43517, 10, -4 }, { 13157, 10, -4 }, { 6196, 10, -4 }, { 6588, 10, -4 }, { 32607, 10, -4 }, { 27942, 10, -4 }, { 37731, 10, -4 }, { 4326, 10, -3 }, { 49597, 10, -4 }, { -12548, 10, -4 }, { -41698, 10, -4 }, { -48169, 10, -4 }, { -507, 10, -2 }, { 16607, 10, -4 } }, y { { 7697, 10, -4 }, { 15477, 10, -4 }, { 17717, 10, -4 }, { -9967, 10, -4 }, { -4502, 10, -4 }, { -7727, 10, -4 }, { -11259, 10, -4 }, { -6076, 10, -4 }, { 10585, 10, -4 }, { -8434, 10, -4 }, { -14315, 10, -4 }, { 1533, 10, -4 }, { 927, 10, -3 }, { -8252, 10, -4 }, { -18208, 10, -4 }, { -1725, 10, -4 }, { -7881, 10, -4 }, { -22108, 10, -4 }, { -11485, 10, -4 }, { 218, 10, -3 }, { -14034, 10, -4 }, { -23695, 10, -4 }, { 19156, 10, -4 }, { 10553, 10, -4 }, { 4082, 10, -4 }, { 2521, 10, -3 } }, z { { -8718, 10, -4 }, { 13646, 10, -4 }, { -8161, 10, -4 }, { 6865, 10, -4 }, { 379, 10, -4 }, { -10003, 10, -4 }, { -3543, 10, -4 }, { -4618, 10, -4 }, { 1247, 10, -4 }, { 6405, 10, -4 }, { 3699, 10, -4 }, { 88, 10, -3 }, { 1921, 10, -4 }, { 10254, 10, -4 }, { -13152, 10, -4 }, { -19093, 10, -4 }, { -13482, 10, -4 }, { -4156, 10, -4 }, { 16515, 10, -4 }, { 6612, 10, -4 }, { 3616, 10, -4 }, { 7791, 10, -4 }, { 6258, 10, -4 }, { -7906, 10, -4 }, { 8354, 10, -4 }, { 14046, 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 "03C19BBB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 114098, 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 { 30505, 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 { "10130415 120 18412825759501281402", "10219947 1 17704070660195592918", "10465860 250 18189043223395059738", "12162725 195 18272655636531535121", "12251169 10 18335702728121063047", "124424 183 18410290276802529950", "12500047 106 17676480610677518367", "12932764 1 17915748771670938743", "13922767 16 18272367551104277307", "15219456 202 18408887372974449197", "15375462 189 17386276598247961282", "15653759 3 18186518791340751066", "15775835 57 17988080109575697932", "17802600 8 18343014459266452961", "17804303 29 18186809049525971919", "18175812 5 18335143102794056463", "18186145 218 18408880707828751789", "18342897 14 18342457019644990802", "18511873 20 18410009914290953346", "19422 9 15357982200868423638", "20201158 50 18341897346577809399", "20645464 45 18410296891627172383", "20671657 1 18338519767158726428", "21130352 189 18411413990729268076", "21501502 16 18338234993504512735", "22169311 14 18259988175710301667", "23402539 116 18341602686647248533", "23557571 272 13686000060223726221", "3248919 1 18115858775471521335", "3286 77 18059282258166495597", "53812653 166 18334854974496428547", "57426455 114 18335134276282971579", "74978 22 17632012060765825182" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25466, 10, -2 }, { 694, 10, -2 }, { 161, 10, -2 }, { 101, 10, -2 }, { 139, 10, -2 }, { 37, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { -132, 10, -2 }, { -47, 10, -2 }, { -1, 10, -1 }, { -18, 10, -2 }, { 15, 10, -2 }, { 25, 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 { 496677, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1562, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 63, 59, 49, 73, 3, 24, 37, 17, 67, 52, 62, 76, 69, 46, 29, 60, 44, 54, 4, 56, 39, 58, 57, 41, 21, 70, 42, 43, 9, 6, 74, 10, 26, 53, 66, 64, 18, 71, 33, 45, 51, 65, 32, 11, 28, 5, 55, 72, 47, 14, 7, 2, 68, 27, 75, 48, 34, 40, 19, 61, 31, 36, 38, 50, 25, 12, 20, 30, 16, 13, 22, 15, 23, 35, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.08", "11 0.08", "12 0.2", "13 0.18", "2 -0.65", "22 0.15", "26 0.5", "3 -0.57", "4 -0.57", "5 0.06", "6 0.18", "8 -0.14", "9 0.66" } }, { 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 { "6", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 9 anion", "5 1 4 8 11 12 rings" } } }, count { heavy-atom 13, 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 1 } } }