PC-Compounds ::= { { id { id cid 45883076 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 16, 22, 12, 15, 7, 12, 26, 15, 21, 33, 7, 8, 9, 10, 15, 23, 24, 13, 25, 14, 27, 12, 16, 17, 14, 28, 29, 18, 19, 30, 20, 31, 20, 32, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -16971, 10, -4 }, { -7471, 10, -4 }, { 21601, 10, -4 }, { 2579, 10, -4 }, { 8652, 10, -4 }, { 25981, 10, -4 }, { 16405, 10, -4 }, { 21997, 10, -4 }, { 39548, 10, -4 }, { 20396, 10, -4 }, { -21485, 10, -4 }, { -8303, 10, -4 }, { 4354, 10, -3 }, { 33964, 10, -4 }, { 17581, 10, -4 }, { -25392, 10, -4 }, { -30243, 10, -4 }, { -38058, 10, -4 }, { -42909, 10, -4 }, { -46817, 10, -4 }, { 3025, 10, -4 }, { -1762, 10, -3 }, { 14255, 10, -4 }, { 30455, 10, -4 }, { 47141, 10, -4 }, { 248, 10, -4 }, { 13657, 10, -4 }, { 54104, 10, -4 }, { 37087, 10, -4 }, { -2732, 10, -3 }, { -41166, 10, -4 }, { -49726, 10, -4 }, { 6201, 10, -4 }, { -56677, 10, -4 }, { 9549, 10, -4 }, { -6873, 10, -4 }, { 2245, 10, -4 }, { -15367, 10, -4 }, { -27511, 10, -4 }, { -10151, 10, -4 } }, y { { -9755, 10, -4 }, { 26128, 10, -4 }, { -23035, 10, -4 }, { 6899, 10, -4 }, { -31789, 10, -4 }, { 769, 10, -4 }, { 9789, 10, -4 }, { -12212, 10, -4 }, { 3796, 10, -4 }, { 21837, 10, -4 }, { 9255, 10, -4 }, { 14857, 10, -4 }, { 15846, 10, -4 }, { 24866, 10, -4 }, { -22739, 10, -4 }, { -285, 10, -3 }, { 16156, 10, -4 }, { -8054, 10, -4 }, { 10953, 10, -4 }, { -1153, 10, -4 }, { -42775, 10, -4 }, { -6787, 10, -4 }, { -10523, 10, -4 }, { -16546, 10, -4 }, { -313, 10, -3 }, { -2067, 10, -4 }, { 29326, 10, -4 }, { 182, 10, -2 }, { 34237, 10, -4 }, { 25588, 10, -4 }, { -17487, 10, -4 }, { 16322, 10, -4 }, { -31025, 10, -4 }, { -5208, 10, -4 }, { -51459, 10, -4 }, { -45014, 10, -4 }, { -40201, 10, -4 }, { 3764, 10, -4 }, { -9265, 10, -4 }, { -12897, 10, -4 } }, z { { 12346, 10, -4 }, { 6181, 10, -4 }, { 9105, 10, -4 }, { -2755, 10, -4 }, { -8058, 10, -4 }, { -6314, 10, -4 }, { -168, 10, -3 }, { -12553, 10, -4 }, { -5164, 10, -4 }, { 4106, 10, -4 }, { -157, 10, -3 }, { 1061, 10, -4 }, { 621, 10, -4 }, { 5257, 10, -4 }, { -2497, 10, -4 }, { 4151, 10, -4 }, { -9951, 10, -4 }, { 1493, 10, -4 }, { -1261, 10, -3 }, { -6887, 10, -4 }, { -561, 10, -4 }, { 26279, 10, -4 }, { -20137, 10, -4 }, { -1806, 10, -3 }, { -87, 10, -2 }, { -6926, 10, -4 }, { 7997, 10, -4 }, { 1526, 10, -4 }, { 9775, 10, -4 }, { -14497, 10, -4 }, { 5904, 10, -4 }, { -1914, 10, -3 }, { -17885, 10, -4 }, { -8961, 10, -4 }, { -1763, 10, -4 }, { -4604, 10, -4 }, { 10032, 10, -4 }, { 28119, 10, -4 }, { 30258, 10, -4 }, { 31422, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BC1EC400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 731798, 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 { 35522, 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 { "10366900 7 18409454686889463132", "10688039 33 17327177053243634378", "10871710 139 16317259216604104564", "11370993 70 18409443721584261727", "12156800 1 17409044391361353250", "12236239 1 16486980630563314885", "12553582 1 17547584677711618590", "12596599 1 17560540472092319454", "12730499 353 18409169913693866965", "12788726 201 17059501721304189361", "138480 1 17979071583334701398", "14178342 30 17983005662051274016", "14251757 17 18189608355202559941", "14659021 117 16536511060677945007", "15375358 24 18261391178143256065", "15635459 17 18411990143259046622", "15852999 172 17967818236289651586", "17134984 74 18055042576243841015", "17138139 8 17270850039447326679", "19930381 70 18339358544565417303", "200 152 17775004604678791365", "20567600 347 18040991851889165747", "20645477 70 18272650125592863133", "21285901 2 17822563911814216957", "22393880 68 18412825767796018807", "23558518 356 18190470354696125697", "23559900 14 18335695001564860708", "238 59 18411983542036867250", "2871803 45 18342459231484973036", "33824 294 18412261752875219948", "463206 1 18199179784353174807", "495365 180 18340750581667127729", "5262128 65 17982174409480078351", "59755656 215 18114733954440460795", "6438718 38 11562386023620593771", "7364860 26 18339075969892170070", "9709674 26 18335143068165123615", "9981440 41 18408878538379891136" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42518, 10, -2 }, { 8, 10, 0 }, { 374, 10, -2 }, { 134, 10, -2 }, { 26, 10, -1 }, { 403, 10, -2 }, { 73, 10, -2 }, { -356, 10, -2 }, { -171, 10, -2 }, { -225, 10, -2 }, { -3, 10, -2 }, { 86, 10, -2 }, { 27, 10, -2 }, { 118, 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 { 900971, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 237, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 111, 130, 85, 34, 144, 35, 77, 141, 69, 136, 11, 132, 103, 30, 71, 54, 137, 131, 27, 146, 22, 119, 138, 145, 29, 148, 121, 126, 78, 113, 95, 55, 115, 128, 33, 110, 105, 25, 107, 68, 139, 127, 62, 51, 20, 50, 60, 82, 101, 24, 75, 125, 143, 63, 28, 31, 81, 96, 87, 7, 124, 66, 106, 16, 15, 76, 49, 97, 134, 135, 38, 122, 41, 114, 140, 123, 26, 58, 80, 64, 19, 52, 13, 117, 74, 36, 43, 46, 99, 42, 48, 37, 84, 79, 90, 4, 133, 57, 129, 44, 118, 86, 18, 67, 120, 100, 59, 10, 93, 6, 72, 92, 3, 88, 40, 147, 116, 47, 142, 56, 61, 89, 73, 14, 32, 83, 23, 2, 108, 65, 94, 8, 9, 102, 12, 21, 70, 112, 17, 109, 39, 98, 91, 5, 53, 104, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 -0.15", "11 0.09", "12 0.54", "13 -0.15", "14 -0.15", "15 0.57", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.3", "22 0.28", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "4 -0.55", "5 -0.73", "6 -0.14", "7 0.12", "8 0.2", "9 -0.15" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 11 16 17 18 19 20 rings", "6 6 7 9 10 13 14 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }