PC-Compound ::= { id { id cid 23881905 }, 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 }, element { s, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 3, 4, 9, 19, 15, 16, 27, 29, 28, 27, 33, 13, 14, 11, 25, 31, 28, 30, 26, 33, 57, 15, 40, 41, 16, 42, 43, 17, 44, 18, 45, 46, 47, 48, 49, 50, 51, 20, 21, 22, 52, 23, 53, 24, 27, 24, 54, 55, 26, 32, 28, 33, 34, 56, 35, 36, 58, 59, 60, 61, 62, 63, 64, 65, 66, 37, 67, 38, 68, 39, 69, 39, 70, 71 }, order { double, double, single, single, single, single, single, single, double, double, 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, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 2, top 13, bottom 17, below 44, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 14, bottom 18, below 45, parity any, type tetrahedral }, tetrahedral { center 29, above 5, top 33, bottom 34, below 56, 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, 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 }, conformers { { x { { 63398, 10, -4 }, { 76059, 10, -4 }, { 68991, 10, -4 }, { 63111, 10, -4 }, { 2067, 10, -4 }, { -44253, 10, -4 }, { 17577, 10, -4 }, { -21778, 10, -4 }, { 70712, 10, -4 }, { -64849, 10, -4 }, { -63008, 10, -4 }, { -31771, 10, -4 }, { 66755, 10, -4 }, { 70321, 10, -4 }, { 75938, 10, -4 }, { 7977, 10, -3 }, { 90065, 10, -4 }, { 7912, 10, -3 }, { 46902, 10, -4 }, { 3755, 10, -3 }, { 43221, 10, -4 }, { 24519, 10, -4 }, { 3019, 10, -3 }, { 20839, 10, -4 }, { -53417, 10, -4 }, { -44172, 10, -4 }, { 14776, 10, -4 }, { -5003, 10, -3 }, { -845, 10, -3 }, { -73675, 10, -4 }, { -71387, 10, -4 }, { -5226, 10, -3 }, { -21248, 10, -4 }, { -10226, 10, -4 }, { -70996, 10, -4 }, { -86851, 10, -4 }, { -81492, 10, -4 }, { -97347, 10, -4 }, { -94669, 10, -4 }, { 67326, 10, -4 }, { 56465, 10, -4 }, { 60157, 10, -4 }, { 73466, 10, -4 }, { 7169, 10, -3 }, { 90113, 10, -4 }, { 89898, 10, -4 }, { 96409, 10, -4 }, { 94866, 10, -4 }, { 81955, 10, -4 }, { 85851, 10, -4 }, { 69048, 10, -4 }, { 40361, 10, -4 }, { 50337, 10, -4 }, { 27336, 10, -4 }, { 10797, 10, -4 }, { -608, 10, -3 }, { -29543, 10, -4 }, { -64056, 10, -4 }, { -7604, 10, -3 }, { -79176, 10, -4 }, { -52337, 10, -4 }, { -43041, 10, -4 }, { -60647, 10, -4 }, { -84, 10, -3 }, { -17856, 10, -4 }, { -13162, 10, -4 }, { -60913, 10, -4 }, { -89345, 10, -4 }, { -79415, 10, -4 }, { -107604, 10, -4 }, { -102842, 10, -4 } }, y { { -1032, 10, -3 }, { 10982, 10, -4 }, { -23619, 10, -4 }, { -1332, 10, -4 }, { 234, 10, -3 }, { -10153, 10, -4 }, { 19341, 10, -4 }, { -3821, 10, -4 }, { -2321, 10, -4 }, { 1596, 10, -3 }, { 215, 10, -3 }, { 15719, 10, -4 }, { 11933, 10, -4 }, { -9675, 10, -4 }, { 1848, 10, -3 }, { -2751, 10, -4 }, { 20996, 10, -4 }, { -9334, 10, -4 }, { -11921, 10, -4 }, { -1872, 10, -4 }, { -23234, 10, -4 }, { -3135, 10, -4 }, { -24497, 10, -4 }, { -14447, 10, -4 }, { 22431, 10, -4 }, { 13655, 10, -4 }, { 7353, 10, -4 }, { 127, 10, -4 }, { 11724, 10, -4 }, { -7177, 10, -4 }, { 20329, 10, -4 }, { 37298, 10, -4 }, { 6809, 10, -4 }, { 12966, 10, -4 }, { -20853, 10, -4 }, { -2685, 10, -4 }, { -30035, 10, -4 }, { -11868, 10, -4 }, { -25543, 10, -4 }, { 17423, 10, -4 }, { 12355, 10, -4 }, { -9453, 10, -4 }, { -20065, 10, -4 }, { 28262, 10, -4 }, { -3291, 10, -4 }, { 28105, 10, -4 }, { 25062, 10, -4 }, { 11824, 10, -4 }, { -19889, 10, -4 }, { -4245, 10, -4 }, { -8593, 10, -4 }, { 6968, 10, -4 }, { -31176, 10, -4 }, { -3329, 10, -3 }, { -15648, 10, -4 }, { 21483, 10, -4 }, { 25137, 10, -4 }, { 21204, 10, -4 }, { 30128, 10, -4 }, { 13509, 10, -4 }, { 4096, 10, -3 }, { 40854, 10, -4 }, { 41866, 10, -4 }, { 15889, 10, -4 }, { 20344, 10, -4 }, { 3349, 10, -4 }, { -24734, 10, -4 }, { 7847, 10, -4 }, { -40682, 10, -4 }, { -8378, 10, -4 }, { -32694, 10, -4 } }, z { { -14702, 10, -4 }, { 22959, 10, -4 }, { -1587, 10, -3 }, { -26044, 10, -4 }, { -9602, 10, -4 }, { -3395, 10, -4 }, { -10177, 10, -4 }, { 685, 10, -4 }, { -1448, 10, -4 }, { 6664, 10, -4 }, { 4602, 10, -4 }, { -7095, 10, -4 }, { 431, 10, -4 }, { 11517, 10, -4 }, { 10758, 10, -4 }, { 21324, 10, -4 }, { 5511, 10, -4 }, { 35045, 10, -4 }, { -862, 10, -3 }, { -11094, 10, -4 }, { -1336, 10, -4 }, { -6283, 10, -4 }, { 3474, 10, -4 }, { 1, 10, -1 }, { 1953, 10, -4 }, { -2137, 10, -4 }, { -8837, 10, -4 }, { -257, 10, -4 }, { -12109, 10, -4 }, { 4341, 10, -4 }, { 18961, 10, -4 }, { 2285, 10, -4 }, { -5471, 10, -4 }, { -27158, 10, -4 }, { 4955, 10, -4 }, { 3462, 10, -4 }, { 4693, 10, -4 }, { 32, 10, -2 }, { 3815, 10, -4 }, { -9017, 10, -4 }, { 4162, 10, -4 }, { 15587, 10, -4 }, { 10113, 10, -4 }, { 13309, 10, -4 }, { 17742, 10, -4 }, { -2812, 10, -4 }, { 13458, 10, -4 }, { 1967, 10, -4 }, { 34535, 10, -4 }, { 42031, 10, -4 }, { 39293, 10, -4 }, { -16763, 10, -4 }, { 734, 10, -4 }, { 9175, 10, -4 }, { 4983, 10, -4 }, { -7687, 10, -4 }, { -10202, 10, -4 }, { 27066, 10, -4 }, { 1746, 10, -3 }, { 22454, 10, -4 }, { 126, 10, -2 }, { -241, 10, -3 }, { -3072, 10, -4 }, { -31984, 10, -4 }, { -29815, 10, -4 }, { -31524, 10, -4 }, { 5937, 10, -4 }, { 257, 10, -3 }, { 5235, 10, -4 }, { 243, 10, -3 }, { 3605, 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 "016C68B10000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1181457, 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 { 5588, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17132116845004294221", "10100884 174 18190178082868394307", "10391435 84 18333732438245479843", "10625338 86 16272210769572928483", "11181472 205 13110698137336284410", "11408170 132 9079122154657696752", "11456790 92 18199733797007031384", "11966995 178 17988087790133075908", "12539765 74 12751244705173565860", "13165054 189 18201162160926345862", "13383668 251 18336823195200809749", "13383668 362 18196369445148072753", "13692114 37 18113901568167094762", "13782708 43 15647054820549960580", "13811026 1 18410576201813635299", "14040222 383 18408887377290996730", "14400156 188 18191301582484630402", "15064981 194 12390929286095369773", "15152005 77 14925043992275322000", "15183329 4 17530973466286704895", "15357212 105 15696570360059571562", "15392192 104 18341333370976238276", "15554971 5 17240489095535193133", "1754908 1 18272654536724651563", "17686467 74 18342457063096343585", "20105231 36 18271817766170650854", "21095123 293 13902198084187811283", "21130935 74 18338518512880738574", "212700 22 18335421318540273631", "22149856 69 18337679603168136476", "22164985 6 14490484101412041073", "23522609 53 17753648708728510413", "23524908 199 11530750514119975937", "23576562 1 11886796603263471248", "24771293 8 18411694418541346756", "335507 130 18201717392216822588", "3383291 50 18260835929799913875", "3418910 222 18060147539052740185", "3711267 37 14476963376185588147", "397830 11 18272932721550802004", "4093350 32 17275103904364791028", "4112364 45 17274538845018840472", "437795 160 18410854382877445131", "4403749 210 18271802390202723461", "474113 269 14129326383207400952", "5109719 28 18412269454432486112", "57359948 33 10447922894314665450", "6081469 158 14707204431130885495", "6126387 218 17749383751170184477", "6201320 221 14779809530767823240", "9962374 69 18114183090208155461" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74544, 10, -2 }, { 3656, 10, -2 }, { 31, 10, -1 }, { 203, 10, -2 }, { 1509, 10, -2 }, { 36, 10, -2 }, { -61, 10, -2 }, { -9, 10, 0 }, { -1731, 10, -2 }, { 427, 10, -2 }, { -39, 10, -2 }, { -569, 10, -2 }, { 13, 10, -2 }, { 72, 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 { 1577582, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4186, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 10, 28, 36, 34, 57, 52, 31, 48, 27, 9, 26, 14, 29, 23, 45, 47, 54, 33, 30, 7, 42, 46, 38, 35, 17, 13, 16, 37, 11, 24, 20, 49, 44, 32, 15, 39, 55, 1, 4, 56, 22, 8, 3, 58, 18, 6, 41, 25, 51, 43, 21, 53, 59, 50, 12, 2, 5, 19, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "46", "1 1.45", "10 -0.49", "11 -0.16", "12 -0.54", "13 0.36", "14 0.36", "15 0.28", "16 0.28", "19 -0.01", "2 -0.56", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.04", "26 0.12", "27 0.63", "28 0.62", "29 0.34", "3 -0.65", "30 0.12", "31 0.37", "32 0.14", "33 0.57", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.65", "5 -0.43", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "57 0.37", "6 -0.57", "67 0.15", "68 0.15", "69 0.15", "7 -0.57", "70 0.15", "71 0.15", "8 -0.57", "9 -0.85" } }, { 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 { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 10 11 25 26 28 rings", "6 19 20 21 22 23 24 rings", "6 2 9 13 14 15 16 rings", "6 30 35 36 37 38 39 rings" } } }, count { heavy-atom 39, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }