PC-Compound ::= { id { id cid 56406794 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 10, 12, 6, 8, 11, 12, 23, 6, 13, 24, 25, 26, 27, 9, 14, 15, 9, 16, 28, 11, 19, 20, 17, 23, 29, 30, 17, 31, 18, 32, 18, 33, 34, 35, 21, 36, 22, 37, 22, 38, 39 }, order { single, single, single, single, single, double, triple, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 7, lbottom 31, right 17, rtop 34, rbottom 12, 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 }, conformers { { x { { 45766, 10, -4 }, { -40487, 10, -4 }, { 34928, 10, -4 }, { -8957, 10, -3 }, { -61663, 10, -4 }, { -53122, 10, -4 }, { -6081, 10, -4 }, { -29788, 10, -4 }, { -17043, 10, -4 }, { 56315, 10, -4 }, { 48663, 10, -4 }, { 32299, 10, -4 }, { -75318, 10, -4 }, { 7384, 10, -4 }, { -7866, 10, -4 }, { -31572, 10, -4 }, { 19388, 10, -4 }, { -2061, 10, -3 }, { 70352, 10, -4 }, { 55319, 10, -4 }, { 7669, 10, -3 }, { 69291, 10, -4 }, { -83275, 10, -4 }, { -62817, 10, -4 }, { -56333, 10, -4 }, { -52004, 10, -4 }, { -58025, 10, -4 }, { -15777, 10, -4 }, { -74058, 10, -4 }, { -8072, 10, -3 }, { 7593, 10, -4 }, { 352, 10, -4 }, { -41272, 10, -4 }, { 18985, 10, -4 }, { -21996, 10, -4 }, { 76195, 10, -4 }, { 49637, 10, -4 }, { 87548, 10, -4 }, { 74395, 10, -4 } }, y { { 15446, 10, -4 }, { 929, 10, -4 }, { -795, 10, -3 }, { -28474, 10, -4 }, { -8752, 10, -4 }, { 3848, 10, -4 }, { 9872, 10, -4 }, { 8143, 10, -4 }, { 2475, 10, -4 }, { 1809, 10, -4 }, { -9888, 10, -4 }, { 4909, 10, -4 }, { -6383, 10, -4 }, { 3887, 10, -4 }, { 2294, 10, -3 }, { 21211, 10, -4 }, { 10654, 10, -4 }, { 2861, 10, -3 }, { 1483, 10, -4 }, { -22338, 10, -4 }, { -10966, 10, -4 }, { -22735, 10, -4 }, { -18729, 10, -4 }, { -12264, 10, -4 }, { -16802, 10, -4 }, { 7034, 10, -4 }, { 11793, 10, -4 }, { -772, 10, -3 }, { -2726, 10, -4 }, { 1377, 10, -4 }, { -6994, 10, -4 }, { 2899, 10, -3 }, { 26093, 10, -4 }, { 21525, 10, -4 }, { 38792, 10, -4 }, { 1063, 10, -3 }, { -31593, 10, -4 }, { -11441, 10, -4 }, { -32327, 10, -4 } }, z { { 599, 10, -4 }, { -8693, 10, -4 }, { 6, 10, -4 }, { 3854, 10, -4 }, { -289, 10, -3 }, { -274, 10, -3 }, { -3, 10, -3 }, { -4364, 10, -4 }, { -4469, 10, -4 }, { 48, 10, -3 }, { 152, 10, -4 }, { 217, 10, -4 }, { 3494, 10, -4 }, { -139, 10, -4 }, { 4515, 10, -4 }, { 181, 10, -4 }, { 154, 10, -4 }, { 4619, 10, -4 }, { 665, 10, -4 }, { 4, 10, -4 }, { 512, 10, -4 }, { 186, 10, -4 }, { 369, 10, -3 }, { -13229, 10, -4 }, { 2343, 10, -4 }, { 7706, 10, -4 }, { -8483, 10, -4 }, { -8046, 10, -4 }, { 13751, 10, -4 }, { -205, 10, -3 }, { -488, 10, -4 }, { 823, 10, -3 }, { 178, 10, -4 }, { 238, 10, -4 }, { 8139, 10, -4 }, { 92, 10, -3 }, { -25, 10, -3 }, { 65, 10, -3 }, { 71, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035CB30A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 588465, 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 { 30519, 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 { "10 15 11383829381334633469", "10299344 5 18343023293829213673", "10411042 1 18410856590639101209", "10595046 47 18339361860707567512", "11524674 6 16056872537863792277", "12166972 35 18186522103146399308", "12236239 1 18341892932126966980", "125118 31 10952046771197575610", "13073987 5 18200589195193644304", "13248334 5 17907013234074236369", "13533116 47 18411698816197590716", "13668630 136 18259982656413504335", "13673619 4 18131348613843288361", "13685833 64 18411418405791897068", "13885169 127 18335981979038255765", "14178184 131 18200874110545447015", "14251764 18 18060419114181553900", "14729087 3 10879996857114709827", "15142383 8 9727632809203276966", "15183329 4 11386365937094915407", "15773216 30 18046352104551616501", "17134984 74 18040429980621486418", "1818759 1 18413395332057416135", "18335252 98 18410292553420189464", "18643901 69 17821446872925883335", "21130935 74 18197776605953323906", "21150785 3 16660364774919701428", "21197605 99 18341895169652415406", "21267235 1 18413109454839239268", "21792934 111 18131060529239145225", "21792961 116 18336819811356924197", "22288116 15 13046234918168423305", "23522609 53 18056788552605031849", "23559900 14 18340475733983639296", "23569917 315 18339083667181667482", "23569943 247 17758677742424105642", "23576562 1 14346378838262353703", "246663 6 18260831514541234875", "306946 40 13768216043050890574", "33532 11 18409728474032845971", "3383291 50 18408038524566451139", "4073 2 18259708900521686002", "4214541 1 18270397171161293200", "437795 83 8502111625879049715", "439807 62 18412262830801403785", "465052 167 18272652358965281357", "5283384 27 10663827356540556875", "5385378 56 14979963536534623180", "54039377 194 18408888455992237679", "5470011 282 18040434420889202621", "58083652 198 16773501240664868225", "5937810 71 11242511330304890295", "59682541 35 18131629006287455362", "636775 8 18410580573800556422", "6691757 9 15626221347942782495", "999808 66 18260554459392087067" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46135, 10, -2 }, { 2659, 10, -2 }, { 274, 10, -2 }, { 69, 10, -2 }, { 2293, 10, -2 }, { 23, 10, -2 }, { -1, 10, -2 }, { 2501, 10, -2 }, { 21, 10, -1 }, { 221, 10, -2 }, { 43, 10, -2 }, { 3, 10, -1 }, { -4, 10, -2 }, { 53, 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 { 975711, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2583, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 144, 118, 25, 28, 101, 34, 115, 128, 114, 44, 143, 68, 29, 74, 96, 134, 62, 98, 83, 124, 77, 86, 75, 120, 22, 40, 30, 91, 116, 133, 13, 21, 35, 130, 139, 94, 56, 110, 100, 142, 61, 39, 82, 38, 19, 8, 123, 85, 113, 45, 95, 53, 33, 109, 72, 9, 43, 23, 137, 97, 136, 4, 112, 57, 92, 59, 99, 103, 84, 138, 26, 111, 11, 141, 67, 73, 49, 1, 14, 17, 60, 106, 80, 55, 18, 47, 36, 78, 129, 70, 140, 3, 145, 81, 5, 48, 31, 105, 37, 32, 108, 52, 71, 58, 104, 12, 79, 132, 10, 54, 89, 102, 126, 16, 146, 15, 42, 69, 20, 119, 7, 122, 41, 127, 64, 131, 88, 87, 46, 90, 65, 66, 6, 51, 121, 135, 24, 63, 117, 93, 107, 27, 76, 125, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.08", "10 0.04", "11 0.23", "12 0.33", "13 0.2", "14 -0.18", "15 -0.15", "16 -0.15", "17 -0.11", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.36", "28 0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.56", "6 0.28", "7 0.03", "8 0.08", "9 -0.15" } }, { 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 { 6, 10, 0 } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 1 3 10 11 12 rings", "6 10 11 19 20 21 22 rings", "6 7 8 9 15 16 18 rings" } } }, count { heavy-atom 23, 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 1 } }