PC-Compounds ::= { { id { id cid 46498003 }, 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 }, element { br, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 22, 9, 20, 16, 24, 12, 14, 7, 12, 31, 15, 32, 9, 11, 12, 13, 14, 15, 17, 18, 25, 19, 26, 16, 27, 21, 22, 28, 19, 29, 30, 23, 33, 34, 22, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 14, lbottom 17, right 15, rtop 7, rbottom 27, parity same, 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 }, conformers { { x { { -62646, 10, -4 }, { 41923, 10, -4 }, { -5009, 10, -3 }, { 16258, 10, -4 }, { -2315, 10, -3 }, { 9496, 10, -4 }, { -3517, 10, -4 }, { 32575, 10, -4 }, { 43578, 10, -4 }, { -26688, 10, -4 }, { 34481, 10, -4 }, { 18729, 10, -4 }, { 56491, 10, -4 }, { -30968, 10, -4 }, { -13686, 10, -4 }, { -4557, 10, -3 }, { -36675, 10, -4 }, { 47394, 10, -4 }, { 58398, 10, -4 }, { 4783, 10, -3 }, { -54024, 10, -4 }, { -49637, 10, -4 }, { 39464, 10, -4 }, { -49967, 10, -4 }, { 26164, 10, -4 }, { 6516, 10, -3 }, { -10334, 10, -4 }, { -33366, 10, -4 }, { 48882, 10, -4 }, { 6845, 10, -3 }, { 11446, 10, -4 }, { -5203, 10, -4 }, { 48382, 10, -4 }, { 57972, 10, -4 }, { -64625, 10, -4 }, { 29247, 10, -4 }, { 3873, 10, -3 }, { 43788, 10, -4 }, { -53405, 10, -4 }, { -39857, 10, -4 }, { -56788, 10, -4 } }, y { { 27165, 10, -4 }, { -14387, 10, -4 }, { -21617, 10, -4 }, { -7431, 10, -4 }, { -14929, 10, -4 }, { 7292, 10, -4 }, { 286, 10, -3 }, { 68, 10, -2 }, { -1337, 10, -4 }, { 8094, 10, -4 }, { 20124, 10, -4 }, { 1472, 10, -4 }, { 385, 10, -3 }, { -602, 10, -3 }, { 11135, 10, -4 }, { -8812, 10, -4 }, { 1792, 10, -3 }, { 25312, 10, -4 }, { 17176, 10, -4 }, { -24213, 10, -4 }, { 1031, 10, -4 }, { 146, 10, -2 }, { -3682, 10, -3 }, { -29267, 10, -4 }, { 26843, 10, -4 }, { -2339, 10, -4 }, { 21303, 10, -4 }, { 28097, 10, -4 }, { 35705, 10, -4 }, { 21226, 10, -4 }, { 14248, 10, -4 }, { -6879, 10, -4 }, { -2066, 10, -3 }, { -26335, 10, -4 }, { -1167, 10, -4 }, { -34792, 10, -4 }, { -40569, 10, -4 }, { -44633, 10, -4 }, { -39371, 10, -4 }, { -30046, 10, -4 }, { -25085, 10, -4 } }, z { { -7905, 10, -4 }, { -7107, 10, -4 }, { 5169, 10, -4 }, { -9904, 10, -4 }, { 7353, 10, -4 }, { 6655, 10, -4 }, { 6058, 10, -4 }, { -851, 10, -4 }, { -3542, 10, -4 }, { 1531, 10, -4 }, { 2807, 10, -4 }, { -1805, 10, -4 }, { -2575, 10, -4 }, { 4206, 10, -4 }, { 2704, 10, -4 }, { 2816, 10, -4 }, { -2151, 10, -4 }, { 3774, 10, -4 }, { 1082, 10, -4 }, { 1375, 10, -4 }, { -652, 10, -4 }, { -3195, 10, -4 }, { 888, 10, -4 }, { -6733, 10, -4 }, { 4725, 10, -4 }, { -4722, 10, -4 }, { 801, 10, -4 }, { -4044, 10, -4 }, { 6559, 10, -4 }, { 1803, 10, -4 }, { 1377, 10, -3 }, { 8242, 10, -4 }, { 11742, 10, -4 }, { -2176, 10, -4 }, { -16, 10, -2 }, { 427, 10, -3 }, { -9374, 10, -4 }, { 7201, 10, -4 }, { -4324, 10, -4 }, { -10882, 10, -4 }, { -14219, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C580D300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 744916, 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 { 4721, 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 { "10595046 47 18411983597813530256", "10835480 77 18411414003583002093", "11405975 8 18340773641335880337", "11719270 70 18412541016930288322", "11796584 16 18342177713358213534", "12107183 9 17837499548610822016", "13167823 11 18411981351556177418", "13533116 47 18340205185566493328", "14461889 52 18339636867151846488", "15183329 4 18338237042182846329", "15196674 1 18411139134297108507", "15250474 111 18272075124130618374", "16993427 108 17026540489171745706", "17492 89 18342461387948997414", "17844677 252 18411708698458324961", "19489759 90 17968374636829630577", "19958102 18 18187639181390531591", "20157964 124 18412543185187353972", "20645477 70 18201727228298403318", "21279426 13 18336829680468960031", "220451 1 18339935860693631817", "22393880 68 18114741538487594435", "23402539 116 18260264178877760133", "23559900 14 18412819179728065249", "239999 70 18130798854398662142", "3004659 81 18261395486596782354", "4073 2 18260553350287841130", "4214541 1 18410013238907026121", "5104073 3 18342181046262885283", "5283173 99 18408884023269873153", "59755656 215 18409172104390971172" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46641, 10, -2 }, { 1786, 10, -2 }, { 355, 10, -2 }, { 8, 10, -1 }, { 291, 10, -2 }, { 229, 10, -2 }, { -5, 10, -2 }, { -234, 10, -2 }, { -2, 10, 0 }, { -33, 10, -2 }, { -2, 10, -1 }, { 22, 10, -2 }, { 2, 10, -2 }, { 109, 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 { 970723, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2703, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 70, 74, 64, 51, 33, 24, 50, 77, 46, 44, 37, 45, 26, 75, 41, 30, 78, 82, 63, 21, 43, 60, 66, 40, 10, 83, 65, 27, 39, 61, 7, 67, 73, 71, 48, 76, 55, 62, 36, 11, 69, 31, 17, 23, 80, 58, 53, 57, 15, 81, 12, 13, 32, 19, 14, 29, 52, 34, 1, 16, 22, 68, 20, 56, 8, 35, 25, 6, 9, 79, 59, 42, 72, 49, 28, 54, 5, 47, 4, 18, 38, 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 { "32", "1 -0.11", "10 0.01", "11 -0.15", "12 0.54", "13 -0.15", "14 0.54", "15 -0.05", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "21 -0.15", "22 0.11", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.37", "32 0.4", "35 0.15", "4 -0.57", "5 -0.57", "6 -0.41", "7 -0.52", "8 0.09", "9 0.08" } }, { 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 10 14 16 17 21 22 rings", "6 8 9 11 13 18 19 rings" } } }, count { heavy-atom 24, 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 6 } } }