PC-Compounds ::= { { id { id cid 70626373 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 13, 20, 16, 42, 13, 16, 6, 7, 13, 16, 11, 12, 17, 22, 23, 9, 10, 24, 25, 18, 19, 26, 14, 15, 14, 27, 15, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 21, 40, 41, 43, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 13, below 16, parity any, 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 }, conformers { { x { { 16717, 10, -4 }, { 20367, 10, -4 }, { 28971, 10, -4 }, { 30879, 10, -4 }, { 18334, 10, -4 }, { 2939, 10, -4 }, { 24802, 10, -4 }, { -39766, 10, -4 }, { -47147, 10, -4 }, { -24888, 10, -4 }, { -4016, 10, -4 }, { -4019, 10, -4 }, { 22109, 10, -4 }, { -1793, 10, -3 }, { -17932, 10, -4 }, { 23966, 10, -4 }, { 40049, 10, -4 }, { -62291, 10, -4 }, { -43604, 10, -4 }, { 1955, 10, -3 }, { 12912, 10, -4 }, { 20954, 10, -4 }, { 22183, 10, -4 }, { -42989, 10, -4 }, { -42952, 10, -4 }, { -44177, 10, -4 }, { 898, 10, -4 }, { 1238, 10, -4 }, { -23242, 10, -4 }, { -23211, 10, -4 }, { 44737, 10, -4 }, { 43446, 10, -4 }, { 43711, 10, -4 }, { -67578, 10, -4 }, { -65053, 10, -4 }, { -6587, 10, -3 }, { -49692, 10, -4 }, { -3315, 10, -3 }, { -45395, 10, -4 }, { 30387, 10, -4 }, { 15659, 10, -4 }, { 23953, 10, -4 }, { 2085, 10, -4 }, { 16567, 10, -4 }, { 14875, 10, -4 } }, y { { -18773, 10, -4 }, { 28984, 10, -4 }, { -9524, 10, -4 }, { 17076, 10, -4 }, { 5104, 10, -4 }, { 6223, 10, -4 }, { 5128, 10, -4 }, { 9228, 10, -4 }, { -4384, 10, -4 }, { 8186, 10, -4 }, { 6835, 10, -4 }, { 6592, 10, -4 }, { -8345, 10, -4 }, { 7816, 10, -4 }, { 7572, 10, -4 }, { 17359, 10, -4 }, { 4023, 10, -4 }, { -2232, 10, -4 }, { -12885, 10, -4 }, { -31833, 10, -4 }, { -42149, 10, -4 }, { -322, 10, -3 }, { 1432, 10, -3 }, { 15084, 10, -4 }, { 15131, 10, -4 }, { -9951, 10, -4 }, { 6574, 10, -4 }, { 6114, 10, -4 }, { 826, 10, -3 }, { 7893, 10, -4 }, { 1241, 10, -3 }, { -5291, 10, -4 }, { 4108, 10, -4 }, { -1181, 10, -3 }, { 3572, 10, -4 }, { 316, 10, -3 }, { -21993, 10, -4 }, { -161, 10, -2 }, { -7425, 10, -4 }, { -33447, 10, -4 }, { -32677, 10, -4 }, { 36816, 10, -4 }, { -40544, 10, -4 }, { -41305, 10, -4 }, { -52276, 10, -4 } }, z { { -198, 10, -3 }, { -169, 10, -4 }, { 1514, 10, -3 }, { 16, 10, -1 }, { -1566, 10, -4 }, { -156, 10, -3 }, { -15787, 10, -4 }, { -1529, 10, -4 }, { -1659, 10, -4 }, { -1543, 10, -4 }, { -13635, 10, -4 }, { 10525, 10, -4 }, { 5068, 10, -4 }, { -13627, 10, -4 }, { 10532, 10, -4 }, { 5916, 10, -4 }, { -15865, 10, -4 }, { -2223, 10, -4 }, { 10567, 10, -4 }, { 3134, 10, -4 }, { -5737, 10, -4 }, { -21791, 10, -4 }, { -21192, 10, -4 }, { 7192, 10, -4 }, { -10229, 10, -4 }, { -10642, 10, -4 }, { -23294, 10, -4 }, { 20024, 10, -4 }, { -23098, 10, -4 }, { 20026, 10, -4 }, { -10636, 10, -4 }, { -1124, 10, -3 }, { -26186, 10, -4 }, { -2731, 10, -4 }, { -1109, 10, -3 }, { 6614, 10, -4 }, { 10816, 10, -4 }, { 10356, 10, -4 }, { 1989, 10, -3 }, { 3218, 10, -4 }, { 13342, 10, -4 }, { 4521, 10, -4 }, { -6071, 10, -4 }, { -16024, 10, -4 }, { -2107, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435AC4500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 470806, 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 { 35588, 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 { "10366900 7 18410583894094898225", "114674 6 18261110708558730027", "12107183 9 17695074297570582169", "12596602 18 16845283982496947147", "12616999 72 18187372025333164422", "13533116 47 18339645538996959939", "13583140 156 18200015266997976277", "14289901 80 18342173397538424105", "14787075 74 17628069319796406081", "14863182 85 18339922611231863158", "14955137 171 18339635643213228474", "15295992 7 11599996657384837599", "15422964 175 18123459480316519718", "16945 1 18341040831351688524", "17134984 74 18196920279727259551", "17349148 13 14201664365426800825", "17859628 70 18340769243548351447", "18186145 218 18343304760422263745", "20645477 70 18260546693521353915", "21285901 2 17749103371151437847", "21452121 199 18046344124591401386", "2255824 54 18411420626622701340", "23419403 2 17175416579358202544", "23557571 272 17676763185271410757", "23558518 356 17193734798958239205", "23559900 14 18408039615572026521", "239999 70 18131077072967229485", "3060560 45 18335709372773021948", "3286 77 18261383417105690801", "4340502 62 18200025282671390769", "495365 180 18339917212114619865", "6442390 28 18194687187946472678", "7097593 13 17984708813994059665", "81228 2 17471014048282583218", "8988823 20 18341884213221790189", "9709674 26 18335139748662234907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40869, 10, -2 }, { 906, 10, -2 }, { 309, 10, -2 }, { 144, 10, -2 }, { 1428, 10, -2 }, { 402, 10, -2 }, { -7, 10, -2 }, { 57, 10, -2 }, { -34, 10, -2 }, { -346, 10, -2 }, { 4, 10, -2 }, { -91, 10, -2 }, { -31, 10, -2 }, { 42, 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 { 831453, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2372, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 84, 99, 43, 34, 115, 36, 15, 127, 122, 103, 32, 93, 68, 40, 24, 46, 116, 16, 51, 55, 128, 90, 4, 110, 30, 117, 62, 72, 70, 27, 80, 79, 61, 29, 82, 42, 19, 111, 48, 83, 14, 78, 96, 81, 107, 44, 129, 39, 5, 52, 85, 95, 65, 58, 75, 33, 67, 49, 21, 28, 113, 114, 88, 17, 105, 50, 35, 37, 66, 97, 109, 76, 108, 63, 87, 53, 8, 69, 20, 86, 123, 112, 64, 98, 56, 92, 2, 118, 71, 6, 18, 45, 94, 100, 26, 57, 101, 31, 120, 7, 54, 23, 25, 121, 89, 74, 126, 11, 12, 124, 3, 77, 47, 41, 73, 119, 22, 60, 13, 38, 91, 10, 9, 59, 106, 102, 125, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.43", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.66", "14 -0.15", "15 -0.15", "16 0.66", "2 -0.65", "20 0.28", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.57", "42 0.5", "5 0.27", "6 -0.14", "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 { 8, 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 { "7", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 4 16 anion", "3 9 18 19 hydrophobe", "6 6 10 11 12 14 15 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }