PC-Compounds ::= { { id { id cid 68599778 }, 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 { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 10, 17, 17, 24, 26, 21, 49, 6, 7, 9, 27, 8, 28, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 38, 12, 13, 14, 39, 15, 40, 16, 41, 16, 42, 43, 18, 19, 44, 20, 45, 21, 22, 23, 25, 46, 24, 47, 25, 48, 50, 51, 52 }, order { 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, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 27, parity any, type tetrahedral }, planar { left 18, ltop 17, lbottom 44, right 19, rtop 45, rbottom 20, 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, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 2702, 10, -4 }, { -2818, 10, -4 }, { -80141, 10, -4 }, { -52215, 10, -4 }, { 38264, 10, -4 }, { 47326, 10, -4 }, { 23717, 10, -4 }, { 4722, 10, -3 }, { 38817, 10, -4 }, { 1592, 10, -3 }, { 56064, 10, -4 }, { 50802, 10, -4 }, { 69503, 10, -4 }, { 58981, 10, -4 }, { 77683, 10, -4 }, { 72422, 10, -4 }, { -5609, 10, -4 }, { -18773, 10, -4 }, { -2876, 10, -3 }, { -42299, 10, -4 }, { -53456, 10, -4 }, { -43859, 10, -4 }, { -66172, 10, -4 }, { -67733, 10, -4 }, { -56575, 10, -4 }, { -81008, 10, -4 }, { 42431, 10, -4 }, { 57605, 10, -4 }, { 44307, 10, -4 }, { 18318, 10, -4 }, { 23348, 10, -4 }, { 50487, 10, -4 }, { 37093, 10, -4 }, { 49027, 10, -4 }, { 3236, 10, -3 }, { 3572, 10, -3 }, { 15395, 10, -4 }, { 20657, 10, -4 }, { 40353, 10, -4 }, { 7372, 10, -3 }, { 54887, 10, -4 }, { 88148, 10, -4 }, { 7879, 10, -3 }, { -19909, 10, -4 }, { -27188, 10, -4 }, { -35385, 10, -4 }, { -74925, 10, -4 }, { -57068, 10, -4 }, { -61022, 10, -4 }, { -9159, 10, -3 }, { -7765, 10, -3 }, { -75749, 10, -4 } }, y { { 13472, 10, -4 }, { 9644, 10, -4 }, { -11398, 10, -4 }, { 6975, 10, -4 }, { 25272, 10, -4 }, { 14562, 10, -4 }, { 20761, 10, -4 }, { 1214, 10, -4 }, { 38129, 10, -4 }, { 17156, 10, -4 }, { -8995, 10, -4 }, { -17417, 10, -4 }, { -10018, 10, -4 }, { -2686, 10, -3 }, { -19462, 10, -4 }, { -27881, 10, -4 }, { 9938, 10, -4 }, { 6467, 10, -4 }, { 2623, 10, -4 }, { -983, 10, -4 }, { 1317, 10, -4 }, { -6784, 10, -4 }, { -2182, 10, -4 }, { -798, 10, -3 }, { -10281, 10, -4 }, { -1729, 10, -3 }, { 27634, 10, -4 }, { 18407, 10, -4 }, { 12915, 10, -4 }, { 28819, 10, -4 }, { 12378, 10, -4 }, { 2705, 10, -4 }, { -2928, 10, -4 }, { 42094, 10, -4 }, { 45857, 10, -4 }, { 36433, 10, -4 }, { 25719, 10, -4 }, { 8731, 10, -4 }, { -16701, 10, -4 }, { -3502, 10, -4 }, { -33413, 10, -4 }, { -20256, 10, -4 }, { -35231, 10, -4 }, { 7361, 10, -4 }, { 2113, 10, -4 }, { -8899, 10, -4 }, { -426, 10, -4 }, { -14782, 10, -4 }, { 7762, 10, -4 }, { -19359, 10, -4 }, { -1037, 10, -3 }, { -26888, 10, -4 } }, z { { 3364, 10, -4 }, { -18741, 10, -4 }, { 8961, 10, -4 }, { -24946, 10, -4 }, { 9895, 10, -4 }, { 3511, 10, -4 }, { 12195, 10, -4 }, { 11033, 10, -4 }, { 1573, 10, -4 }, { -4, 10, -2 }, { 4322, 10, -4 }, { -5475, 10, -4 }, { 7915, 10, -4 }, { -1168, 10, -3 }, { 1709, 10, -4 }, { -8091, 10, -4 }, { -686, 10, -3 }, { -1041, 10, -4 }, { -9117, 10, -4 }, { -4549, 10, -4 }, { -126, 10, -2 }, { 804, 10, -3 }, { -806, 10, -3 }, { 4531, 10, -4 }, { 12582, 10, -4 }, { 21928, 10, -4 }, { 19781, 10, -4 }, { 3089, 10, -4 }, { -6916, 10, -4 }, { 17363, 10, -4 }, { 19253, 10, -4 }, { 21401, 10, -4 }, { 11612, 10, -4 }, { 1348, 10, -4 }, { 5873, 10, -4 }, { -8788, 10, -4 }, { -7204, 10, -4 }, { -5553, 10, -4 }, { -8375, 10, -4 }, { 15522, 10, -4 }, { -19313, 10, -4 }, { 4502, 10, -4 }, { -12925, 10, -4 }, { 9707, 10, -4 }, { -19864, 10, -4 }, { 1451, 10, -3 }, { -14267, 10, -4 }, { 22438, 10, -4 }, { -28995, 10, -4 }, { 23835, 10, -4 }, { 29726, 10, -4 }, { 22346, 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 "0416BFE200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 718012, 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 { 35554, 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 { "10666366 153 17967526866568179895", "11408170 108 18264212573581186867", "11638347 137 18339928212427938523", "117089 54 18127137364709549238", "11761917 87 18340216214832149827", "11828532 37 18114471127906210514", "12342043 65 18334851714985964524", "13008946 62 17466522517762372156", "13533116 47 18272930557367488704", "13673619 4 18334293146025421796", "13685833 64 18412260623768221984", "13782708 43 18335133185276720068", "14675020 138 14979964670221580572", "14767858 380 13912321274295132068", "15352257 5 18334296504172914947", "15419008 47 18187078425743483684", "15510794 2 18114174263707684889", "17134984 74 17894629224404364658", "2026 5 18187646877798456763", "20554085 129 13542467557328291399", "21130935 74 18270119162249213771", "21150785 3 13623530164793803611", "21344244 181 18187086178264896282", "21365058 113 18041000639761986692", "21585482 310 18410015420882300998", "21682296 61 18412823568873041525", "2303208 19 18040994064045177705", "23081809 10 17560514127232709757", "3178227 256 18343303660995012606", "34797466 226 17313385690038925860", "404807 78 17313397742144563442", "46194498 28 18040991852881183236", "513202 73 18343579612501570245", "54039377 194 18201158742675807502", "54076057 127 18337111293133005584", "57634706 306 9727630583571882913", "58260988 647 18410018715132344810", "9831232 110 18186799158606497422", "9962374 69 18200296823631390934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51159, 10, -2 }, { 2738, 10, -2 }, { 317, 10, -2 }, { 163, 10, -2 }, { 1541, 10, -2 }, { 139, 10, -2 }, { 22, 10, -2 }, { -223, 10, -1 }, { -56, 10, -1 }, { -838, 10, -2 }, { -18, 10, -2 }, { 287, 10, -2 }, { -22, 10, -2 }, { 389, 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 { 1060354, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2911, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 55, 61, 7, 50, 44, 41, 52, 67, 17, 3, 10, 32, 43, 71, 14, 8, 24, 60, 49, 34, 90, 30, 38, 64, 37, 5, 87, 57, 47, 46, 27, 18, 48, 45, 53, 21, 78, 15, 19, 35, 73, 89, 74, 22, 12, 79, 20, 65, 51, 6, 29, 68, 76, 13, 62, 63, 77, 85, 56, 9, 75, 92, 42, 66, 72, 91, 2, 39, 26, 88, 84, 82, 28, 69, 54, 4, 23, 36, 58, 81, 93, 86, 25, 70, 11, 40, 16, 33, 59, 31, 80, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.43", "10 0.28", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.71", "18 -0.14", "19 -0.18", "2 -0.57", "20 0.03", "21 0.08", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 0.28", "3 -0.36", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.45", "8 0.14" } }, { 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 { 1, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 9 hydrophobe", "4 5 6 7 8 hydrophobe", "6 11 12 13 14 15 16 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }