PC-Compounds ::= { { id { id cid 49842897 }, 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 }, element { s, o, o, o, 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 2, 3, 5, 13, 12, 8, 10, 12, 16, 37, 14, 25, 9, 12, 30, 11, 31, 32, 11, 33, 34, 35, 36, 14, 15, 17, 18, 38, 20, 21, 19, 22, 19, 39, 40, 24, 26, 23, 41, 27, 42, 28, 29, 28, 43, 27, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 30, parity clockwise, 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 }, conformers { { x { { 16429, 10, -4 }, { 595, 10, -3 }, { 24008, 10, -4 }, { -15855, 10, -4 }, { 10312, 10, -4 }, { -18973, 10, -4 }, { 10283, 10, -4 }, { -1921, 10, -4 }, { 66, 10, -3 }, { 20008, 10, -4 }, { 11266, 10, -4 }, { -13001, 10, -4 }, { 27948, 10, -4 }, { 23481, 10, -4 }, { 41564, 10, -4 }, { -2975, 10, -3 }, { 33141, 10, -4 }, { 51022, 10, -4 }, { 46837, 10, -4 }, { -34697, 10, -4 }, { -35433, 10, -4 }, { 2865, 10, -3 }, { -46064, 10, -4 }, { -45327, 10, -4 }, { 6365, 10, -4 }, { -28806, 10, -4 }, { 15057, 10, -4 }, { -51012, 10, -4 }, { -52144, 10, -4 }, { -3849, 10, -4 }, { -8254, 10, -4 }, { 4794, 10, -4 }, { 2552, 10, -3 }, { 27031, 10, -4 }, { 6713, 10, -4 }, { 16884, 10, -4 }, { -15173, 10, -4 }, { 45104, 10, -4 }, { 61615, 10, -4 }, { 54325, 10, -4 }, { -32119, 10, -4 }, { 35726, 10, -4 }, { -49303, 10, -4 }, { -4375, 10, -4 }, { -18454, 10, -4 }, { -29174, 10, -4 }, { -34312, 10, -4 }, { 1141, 10, -3 }, { -59297, 10, -4 }, { -58056, 10, -4 }, { -4436, 10, -3 }, { -58724, 10, -4 } }, y { { 11804, 10, -4 }, { 4662, 10, -4 }, { 22224, 10, -4 }, { 16514, 10, -4 }, { 17801, 10, -4 }, { 1092, 10, -3 }, { -14161, 10, -4 }, { 26281, 10, -4 }, { 37799, 10, -4 }, { 24054, 10, -4 }, { 32387, 10, -4 }, { 17391, 10, -4 }, { -192, 10, -4 }, { -11887, 10, -4 }, { 2491, 10, -4 }, { 1757, 10, -4 }, { -21092, 10, -4 }, { -6619, 10, -4 }, { -18395, 10, -4 }, { -3948, 10, -4 }, { -1552, 10, -4 }, { -32868, 10, -4 }, { -10563, 10, -4 }, { -12961, 10, -4 }, { -25648, 10, -4 }, { -59, 10, -3 }, { -35238, 10, -4 }, { -16268, 10, -4 }, { -14103, 10, -4 }, { 30254, 10, -4 }, { 41298, 10, -4 }, { 46332, 10, -4 }, { 1648, 10, -3 }, { 30501, 10, -4 }, { 26063, 10, -4 }, { 40323, 10, -4 }, { 12862, 10, -4 }, { 1161, 10, -3 }, { -457, 10, -3 }, { -25459, 10, -4 }, { 2478, 10, -4 }, { -40259, 10, -4 }, { -17502, 10, -4 }, { -26945, 10, -4 }, { -4083, 10, -4 }, { 10203, 10, -4 }, { -5371, 10, -4 }, { -44287, 10, -4 }, { -23295, 10, -4 }, { -5708, 10, -4 }, { -16571, 10, -4 }, { -22823, 10, -4 } }, z { { 12717, 10, -4 }, { 1977, 10, -3 }, { 19392, 10, -4 }, { -17976, 10, -4 }, { -1976, 10, -4 }, { 4666, 10, -4 }, { -744, 10, -4 }, { -1514, 10, -4 }, { -11163, 10, -4 }, { -11384, 10, -4 }, { -20603, 10, -4 }, { -6078, 10, -4 }, { 6734, 10, -4 }, { 644, 10, -4 }, { 834, 10, -3 }, { 4291, 10, -4 }, { -3931, 10, -4 }, { 3808, 10, -4 }, { -2321, 10, -4 }, { 16019, 10, -4 }, { -8011, 10, -4 }, { -1006, 10, -3 }, { -8584, 10, -4 }, { 15445, 10, -4 }, { -6716, 10, -4 }, { 29334, 10, -4 }, { -11505, 10, -4 }, { 3143, 10, -4 }, { -21734, 10, -4 }, { 8509, 10, -4 }, { -1646, 10, -3 }, { -5638, 10, -4 }, { -17013, 10, -4 }, { -5995, 10, -4 }, { -28309, 10, -4 }, { -25611, 10, -4 }, { 13888, 10, -4 }, { 1305, 10, -3 }, { 5025, 10, -4 }, { -5836, 10, -4 }, { -17473, 10, -4 }, { -13746, 10, -4 }, { 24482, 10, -4 }, { -7565, 10, -4 }, { 29934, 10, -4 }, { 31146, 10, -4 }, { 37513, 10, -4 }, { -1622, 10, -3 }, { 285, 10, -3 }, { -2553, 10, -3 }, { -29033, 10, -4 }, { -20946, 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 "02F88AD100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 770699, 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 { 45725, 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 { "10076449 9 18130796634185711654", "10675989 125 16539590346112308775", "11477941 20 17466550770008973798", "11488393 25 17896621646088466692", "11828532 37 16952267632158377019", "12363563 72 18113624469133394985", "12553582 1 18263947495543783215", "12596602 18 16702297987908220267", "13402501 40 18409728447862258595", "13544653 18 18342179921013108144", "13583140 156 17131822136753680561", "14747281 78 17241028948024408239", "14863182 85 18267302217263442036", "17138139 8 16980384476536801735", "17357779 13 18334009476014077795", "17492 54 18041576835594346180", "1813 80 18262819379512859097", "19315092 285 17489008475188837975", "20600515 1 17313396586380836205", "20645477 70 17970063555573018445", "20775530 9 18196381316190200686", "21304303 282 16662890206926066324", "21315764 371 17628912623745121121", "23557571 272 18043250137314425268", "23559900 14 17749382728435269789", "3737641 26 17986965050588654582", "4280585 95 17968087604070247944", "437795 70 18118100525858683749", "44802255 64 15220104809093794412", "46194498 28 18041555970621928071", "463206 1 18128529552287654023", "469060 322 18196063677736343358", "5309563 4 18409727361430289415", "6287921 2 18271253797528854911", "6669772 16 17756730872213468124", "6913067 236 18339909451246067346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5681, 10, -1 }, { 994, 10, -2 }, { 421, 10, -2 }, { 21, 10, -1 }, { 638, 10, -2 }, { 118, 10, -2 }, { -64, 10, -2 }, { -748, 10, -2 }, { -47, 10, -2 }, { -301, 10, -2 }, { 264, 10, -2 }, { 182, 10, -2 }, { 53, 10, -2 }, { 54, 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 { 1227927, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3127, 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 { 1, 81, 129, 40, 53, 111, 65, 74, 62, 98, 164, 131, 121, 144, 41, 49, 30, 34, 28, 35, 87, 63, 102, 97, 138, 64, 33, 51, 152, 149, 165, 27, 122, 160, 6, 153, 115, 143, 133, 161, 120, 59, 58, 85, 123, 158, 106, 134, 37, 150, 151, 92, 71, 4, 127, 31, 12, 10, 137, 61, 162, 15, 139, 42, 23, 17, 84, 107, 86, 5, 16, 163, 142, 46, 88, 26, 135, 100, 91, 77, 132, 50, 140, 130, 25, 75, 95, 119, 99, 145, 21, 18, 38, 155, 29, 73, 110, 2, 167, 7, 104, 80, 166, 90, 157, 44, 11, 89, 54, 96, 36, 146, 76, 136, 56, 52, 109, 3, 128, 148, 141, 22, 60, 117, 147, 72, 20, 45, 9, 57, 39, 69, 154, 48, 67, 112, 66, 101, 126, 108, 83, 13, 70, 79, 114, 68, 93, 8, 159, 113, 78, 105, 116, 24, 94, 47, 55, 19, 124, 14, 125, 32, 103, 156, 82, 43, 118 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.45", "10 0.36", "12 0.57", "13 -0.01", "14 0.31", "15 -0.15", "16 0.12", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.16", "26 0.14", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.65", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.85", "6 -0.55", "7 -0.62", "8 0.42" } }, { 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 { 6, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "5 5 8 9 10 11 rings", "6 13 14 15 17 18 19 rings", "6 16 20 21 23 24 28 rings", "6 7 14 17 22 25 27 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }