PC-Compounds ::= { { id { id cid 31307 }, 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 }, element { f, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 11, 12, 48, 15, 49, 16, 50, 22, 26, 55, 28, 9, 12, 13, 19, 10, 14, 29, 11, 18, 30, 15, 17, 16, 22, 15, 31, 32, 16, 33, 34, 35, 36, 21, 23, 24, 20, 37, 38, 39, 40, 41, 21, 42, 43, 25, 26, 44, 45, 46, 27, 47, 28, 51, 52, 53, 28, 54 }, order { single, single, single, single, single, single, single, double, single, single, 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, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 10, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 18, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 15, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 8, bottom 16, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 13, bottom 11, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 12, bottom 14, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 11, top 21, bottom 23, below 24, 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, 53, 54, 55 }, conformers { { x { { -13375, 10, -4 }, { 29861, 10, -4 }, { -2973, 10, -4 }, { 37761, 10, -4 }, { 5296, 10, -3 }, { 56151, 10, -4 }, { -6194, 10, -3 }, { 18115, 10, -4 }, { 9009, 10, -4 }, { -4911, 10, -4 }, { -1208, 10, -3 }, { 31071, 10, -4 }, { 11313, 10, -4 }, { 17734, 10, -4 }, { -3159, 10, -4 }, { 32109, 10, -4 }, { -26837, 10, -4 }, { -1317, 10, -3 }, { 2103, 10, -3 }, { -27475, 10, -4 }, { -34029, 10, -4 }, { 4333, 10, -3 }, { -27837, 10, -4 }, { -33877, 10, -4 }, { -45253, 10, -4 }, { 43119, 10, -4 }, { -45047, 10, -4 }, { -51598, 10, -4 }, { 7362, 10, -4 }, { -3843, 10, -4 }, { 10956, 10, -4 }, { 17059, 10, -4 }, { 16944, 10, -4 }, { 14719, 10, -4 }, { -7317, 10, -4 }, { 38291, 10, -4 }, { -8442, 10, -4 }, { -13339, 10, -4 }, { 11899, 10, -4 }, { 26723, 10, -4 }, { 26779, 10, -4 }, { -27544, 10, -4 }, { -33004, 10, -4 }, { -38058, 10, -4 }, { -21253, 10, -4 }, { -254, 10, -2 }, { -29635, 10, -4 }, { 37079, 10, -4 }, { -9941, 10, -4 }, { 37661, 10, -4 }, { -50024, 10, -4 }, { 39275, 10, -4 }, { 36966, 10, -4 }, { -49595, 10, -4 }, { 59182, 10, -4 } }, y { { 962, 10, -4 }, { -2426, 10, -4 }, { 2202, 10, -3 }, { -2645, 10, -3 }, { -665, 10, -4 }, { 23657, 10, -4 }, { 1425, 10, -4 }, { 1441, 10, -4 }, { -10723, 10, -4 }, { -9496, 10, -4 }, { 3235, 10, -4 }, { -3467, 10, -4 }, { 13799, 10, -4 }, { -22789, 10, -4 }, { 15986, 10, -4 }, { -18281, 10, -4 }, { 4614, 10, -4 }, { -22209, 10, -4 }, { 3682, 10, -4 }, { -21032, 10, -4 }, { -8625, 10, -4 }, { 4498, 10, -4 }, { 7302, 10, -4 }, { 16279, 10, -4 }, { -9583, 10, -4 }, { 19108, 10, -4 }, { 15388, 10, -4 }, { 2347, 10, -4 }, { -11386, 10, -4 }, { -8539, 10, -4 }, { 12794, 10, -4 }, { 22842, 10, -4 }, { -2505, 10, -3 }, { -31726, 10, -4 }, { 23493, 10, -4 }, { -19541, 10, -4 }, { -30856, 10, -4 }, { -2431, 10, -3 }, { 4671, 10, -4 }, { -4491, 10, -4 }, { 12867, 10, -4 }, { -20716, 10, -4 }, { -30074, 10, -4 }, { 5602, 10, -4 }, { 819, 10, -4 }, { 17635, 10, -4 }, { 26202, 10, -4 }, { -7572, 10, -4 }, { 28791, 10, -4 }, { -35619, 10, -4 }, { -19135, 10, -4 }, { 25028, 10, -4 }, { 20825, 10, -4 }, { 24163, 10, -4 }, { 18891, 10, -4 } }, z { { -12736, 10, -4 }, { -18148, 10, -4 }, { 14631, 10, -4 }, { -9762, 10, -4 }, { 4995, 10, -4 }, { -7588, 10, -4 }, { -16319, 10, -4 }, { 305, 10, -3 }, { 22, 10, -3 }, { 6589, 10, -4 }, { 891, 10, -4 }, { -3999, 10, -4 }, { -3167, 10, -4 }, { 3781, 10, -4 }, { 1799, 10, -4 }, { 382, 10, -4 }, { 6361, 10, -4 }, { 3867, 10, -4 }, { 18148, 10, -4 }, { 8987, 10, -4 }, { 3475, 10, -4 }, { -657, 10, -4 }, { 2155, 10, -3 }, { -417, 10, -4 }, { -3822, 10, -4 }, { -4616, 10, -4 }, { -7703, 10, -4 }, { -9792, 10, -4 }, { -1066, 10, -3 }, { 17443, 10, -4 }, { -14085, 10, -4 }, { -956, 10, -4 }, { 14478, 10, -4 }, { -1779, 10, -4 }, { -505, 10, -3 }, { 9344, 10, -4 }, { 8672, 10, -4 }, { -691, 10, -3 }, { 24061, 10, -4 }, { 22675, 10, -4 }, { 19725, 10, -4 }, { 19942, 10, -4 }, { 6162, 10, -4 }, { 25193, 10, -4 }, { 27406, 10, -4 }, { 24199, 10, -4 }, { 948, 10, -4 }, { -2215, 10, -3 }, { 1482, 10, -3 }, { -6527, 10, -4 }, { -5745, 10, -4 }, { 3716, 10, -4 }, { -13471, 10, -4 }, { -1215, 10, -3 }, { -15506, 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 "00007A4B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 972415, 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 { 7117, 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 { "10366900 7 17846780740703054850", "10498660 4 18335425672633882464", "10863032 1 18412271618362468266", "10906281 52 18201171983479361625", "11370993 70 18333732428911558283", "11961588 58 17967803973220258737", "12011746 2 18413102870796584879", "12236239 1 17917990546983423813", "12403814 3 17385439929743656151", "12553582 1 18338817631540409728", "12788726 201 17917433056081519265", "13224815 77 18272654532297711282", "13533116 47 18059571356758038531", "13782708 43 14979690874894542492", "13911987 19 18269283515863229444", "14787075 74 18342461499195842312", "14790565 3 17978798913574035361", "15196674 1 18409731733591127379", "15238133 3 14923941215396220695", "15375358 24 18333733515643564986", "15788980 27 16805042934402761456", "16752209 62 18190739735186693073", "16945 1 18261684739463587771", "17349148 13 18411129221449143083", "18608769 82 18261394516282456755", "19862831 5 18336827503063043731", "200 152 17846774101401045923", "20511986 3 17968644021278022666", "20645477 70 18271524191537421502", "20715895 44 18113892711263457037", "20775438 99 17195400473919046335", "21033648 29 16515683291670278229", "221357 26 18341321220445277053", "22393880 68 18264480707555227055", "23558518 356 17912658912153375312", "23559900 14 18340207384859215938", "296302 2 17894629257982841483", "3004659 81 18261952943012822802", "3286 77 17274248448930254490", "34934 24 18260826024887241386", "350125 39 18337117886091726115", "3633792 109 18337665313875369901", "474 4 17386295414700170780", "5104073 3 18259709977529836099", "5283173 99 18262511494740541045", "59755656 215 18409732821061937302", "9709674 26 18339932519409951294" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53374, 10, -2 }, { 1117, 10, -2 }, { 247, 10, -2 }, { 137, 10, -2 }, { 6, 10, -1 }, { 51, 10, -2 }, { 28, 10, -2 }, { -274, 10, -2 }, { -411, 10, -2 }, { -139, 10, -2 }, { 0, 10, 0 }, { 61, 10, -2 }, { -23, 10, -2 }, { 23, 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 { 1164122, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2906, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.34", "11 0.34", "12 0.34", "15 0.28", "16 0.28", "17 0.28", "2 -0.68", "20 0.14", "21 -0.28", "22 0.45", "24 -0.29", "25 -0.14", "26 0.34", "27 -0.14", "28 0.54", "3 -0.68", "4 -0.68", "47 0.15", "48 0.4", "49 0.4", "5 -0.57", "50 0.4", "51 0.15", "54 0.15", "55 0.4", "6 -0.68", "7 -0.57" } }, { 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 { 34, 10, -1 } }, { 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 { "14", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "5 8 9 12 14 16 rings", "6 10 11 17 18 20 21 rings", "6 17 21 24 25 27 28 rings", "6 8 9 10 11 13 15 rings" } } }, count { heavy-atom 28, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }