PC-Compounds ::= { { id { id cid 70408011 }, 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 }, element { s, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 10, 14, 12, 16, 17, 38, 17, 27, 46, 10, 12, 13, 11, 16, 30, 18, 36, 37, 11, 28, 12, 29, 15, 17, 15, 31, 32, 19, 18, 20, 33, 21, 34, 22, 23, 24, 35, 25, 39, 26, 40, 41, 42, 43, 27, 44, 27, 45 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 7, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 10, bottom 12, below 29, parity any, type tetrahedral }, tetrahedral { center 18, above 9, top 16, bottom 20, below 33, parity any, type tetrahedral }, planar { left 19, ltop 15, lbottom 34, right 21, rtop 35, rbottom 24, 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, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 19392, 10, -4 }, { 9378, 10, -4 }, { -18322, 10, -4 }, { 36521, 10, -4 }, { 48013, 10, -4 }, { -75036, 10, -4 }, { 20975, 10, -4 }, { -10607, 10, -4 }, { -34366, 10, -4 }, { 13265, 10, -4 }, { 1028, 10, -4 }, { 10507, 10, -4 }, { 34548, 10, -4 }, { 36157, 10, -4 }, { 42023, 10, -4 }, { -19466, 10, -4 }, { 4058, 10, -3 }, { -30906, 10, -4 }, { 56481, 10, -4 }, { -42707, 10, -4 }, { 63199, 10, -4 }, { -47394, 10, -4 }, { -48886, 10, -4 }, { 78075, 10, -4 }, { -5826, 10, -3 }, { -59753, 10, -4 }, { -6444, 10, -3 }, { 12878, 10, -4 }, { -2171, 10, -4 }, { -12538, 10, -4 }, { 42412, 10, -4 }, { 35865, 10, -4 }, { -27301, 10, -4 }, { 61825, 10, -4 }, { 58137, 10, -4 }, { -41581, 10, -4 }, { -26272, 10, -4 }, { 40317, 10, -4 }, { -42678, 10, -4 }, { -45427, 10, -4 }, { 82727, 10, -4 }, { 82162, 10, -4 }, { 80899, 10, -4 }, { -61864, 10, -4 }, { -64485, 10, -4 }, { -78059, 10, -4 } }, y { { -20114, 10, -4 }, { 23579, 10, -4 }, { -21733, 10, -4 }, { 2102, 10, -3 }, { 22421, 10, -4 }, { 1533, 10, -3 }, { 3043, 10, -4 }, { -8, 10, -2 }, { -2241, 10, -3 }, { -9259, 10, -4 }, { -523, 10, -4 }, { 11547, 10, -4 }, { 3474, 10, -4 }, { -211, 10, -2 }, { -7624, 10, -4 }, { -11579, 10, -4 }, { 16645, 10, -4 }, { -9396, 10, -4 }, { -8138, 10, -4 }, { -2784, 10, -4 }, { -1859, 10, -4 }, { 9539, 10, -4 }, { -9019, 10, -4 }, { -2336, 10, -4 }, { 15624, 10, -4 }, { -2935, 10, -4 }, { 9387, 10, -4 }, { -13818, 10, -4 }, { -896, 10, -4 }, { 7204, 10, -4 }, { -25834, 10, -4 }, { -27795, 10, -4 }, { -3051, 10, -4 }, { -13884, 10, -4 }, { 3591, 10, -4 }, { -21154, 10, -4 }, { -26214, 10, -4 }, { 2979, 10, -3 }, { 14519, 10, -4 }, { -18638, 10, -4 }, { -8209, 10, -4 }, { 7807, 10, -4 }, { -6786, 10, -4 }, { 25224, 10, -4 }, { -7899, 10, -4 }, { 9638, 10, -4 } }, z { { -15299, 10, -4 }, { -2954, 10, -4 }, { -3205, 10, -4 }, { 12963, 10, -4 }, { -6761, 10, -4 }, { -12027, 10, -4 }, { -242, 10, -3 }, { 3108, 10, -4 }, { 19271, 10, -4 }, { -2227, 10, -4 }, { -5739, 10, -4 }, { -3232, 10, -4 }, { -1787, 10, -4 }, { -8109, 10, -4 }, { -3947, 10, -4 }, { 3641, 10, -4 }, { 89, 10, -3 }, { 13482, 10, -4 }, { -2807, 10, -4 }, { 6668, 10, -4 }, { 6818, 10, -4 }, { 11225, 10, -4 }, { -4173, 10, -4 }, { 8022, 10, -4 }, { 4946, 10, -4 }, { -10453, 10, -4 }, { -5894, 10, -4 }, { 7743, 10, -4 }, { -16241, 10, -4 }, { 9084, 10, -4 }, { -15758, 10, -4 }, { 565, 10, -4 }, { 21676, 10, -4 }, { -10323, 10, -4 }, { 14726, 10, -4 }, { 26366, 10, -4 }, { 2417, 10, -3 }, { 15181, 10, -4 }, { 19654, 10, -4 }, { -7857, 10, -4 }, { 4, 10, -3 }, { 7605, 10, -4 }, { 17613, 10, -4 }, { 854, 10, -3 }, { -18882, 10, -4 }, { -19312, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0432574B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 76006, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66285, 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 { "10299344 5 11314313836763374129", "10835480 77 18335702792435198908", "11089746 13 18202282511070491496", "11315181 36 18273216408999821689", "11719270 70 18201718445006374238", "11796584 16 17385730201225456722", "12236239 1 16917069932115669822", "13140716 1 18198620137662126678", "13402501 40 18335419046011411837", "14117953 113 18342460318638901694", "14790565 3 17617387620479036228", "14856354 85 13334744531307550273", "15142383 8 18260827090788126004", "15183329 4 18411420588036262053", "15238133 3 16732991911939057839", "15461852 350 16773513352102799028", "17349148 13 14979964683264503467", "18335252 98 10952047874745590876", "20105231 36 11891336409396607872", "20157964 124 18201721721918403231", "20511986 3 17845923078657881743", "21150785 3 14261345864776374938", "21298829 104 18059861614879267537", "21521721 280 8214131963524775686", "21792934 111 18342728608635803552", "21859007 373 17968650511042530181", "22224240 67 17917986184098764130", "23559900 14 18411421730096688488", "2838139 119 18413669093963790433", "335352 9 18342178860942306302", "350125 39 18412828002181552708", "3633792 109 17774725251542194247", "4015057 19 18271805765751937305", "4017518 198 17418098711346091950", "4073 2 18113904913202371442", "4258327 124 13110382659794445634", "5104073 3 18335991972698692826", "5385378 56 17313664816353905827", "59755656 215 18261675874477190750", "59755656 520 17821443574296353219", "6009941 240 17822014219896999067", "6086070 43 17560233751529983752", "6328613 192 18334585680400579388", "7226269 152 17894632539533359105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51521, 10, -2 }, { 194, 10, -1 }, { 23, 10, -1 }, { 124, 10, -2 }, { 559, 10, -2 }, { 2, 10, -1 }, { -23, 10, -2 }, { 482, 10, -2 }, { -2, 10, -1 }, { -74, 10, -2 }, { 15, 10, -2 }, { 93, 10, -2 }, { -32, 10, -2 }, { 117, 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 { 1089039, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2897, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 59, 14, 73, 84, 74, 9, 82, 70, 44, 27, 20, 68, 64, 77, 11, 55, 43, 78, 17, 60, 21, 53, 41, 50, 85, 28, 37, 5, 35, 33, 75, 36, 7, 39, 66, 54, 80, 10, 57, 67, 19, 51, 76, 86, 32, 16, 30, 29, 24, 4, 40, 71, 13, 48, 72, 45, 62, 46, 65, 23, 83, 22, 61, 26, 56, 42, 8, 2, 3, 25, 63, 52, 81, 79, 58, 69, 34, 47, 15, 38, 12, 31, 49, 6, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.45", "10 0.44", "11 0.28", "12 0.58", "13 0.12", "14 0.37", "15 -0.14", "16 0.57", "17 0.71", "18 0.47", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.29", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "27 0.08", "3 -0.57", "30 0.37", "34 0.15", "35 0.15", "36 0.36", "37 0.36", "38 0.5", "39 0.15", "4 -0.65", "40 0.15", "44 0.15", "45 0.15", "46 0.45", "5 -0.57", "6 -0.53", "7 -0.39", "8 -0.65", "9 -0.99" } }, { 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 { 66, 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 { "13", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "1 9 cation", "1 9 donor", "3 4 5 17 anion", "4 7 10 11 12 rings", "6 1 7 10 13 14 15 rings", "6 20 22 23 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 24 } } }