PC-Compound ::= { id { id cid 4508713 }, 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 { cl, s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 4, 5, 7, 15, 21, 22, 10, 11, 20, 21, 45, 21, 22, 46, 12, 31, 32, 13, 33, 34, 14, 35, 36, 14, 37, 38, 39, 40, 16, 17, 18, 41, 19, 42, 20, 43, 20, 44, 24, 25, 26, 27, 25, 47, 48, 28, 29, 49, 30, 50, 30, 51, 52 }, order { single, double, double, single, single, double, 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, single, double, double, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 24, ltop 22, lbottom 47, right 25, rtop 23, rbottom 48, parity any, 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 { { 64901, 10, -4 }, { -57454, 10, -4 }, { 1413, 10, -4 }, { -59113, 10, -4 }, { -6229, 10, -3 }, { 25209, 10, -4 }, { -63635, 10, -4 }, { 25, 10, -3 }, { 21371, 10, -4 }, { -61152, 10, -4 }, { -60685, 10, -4 }, { -69959, 10, -4 }, { -69476, 10, -4 }, { -67666, 10, -4 }, { -40281, 10, -4 }, { -32176, 10, -4 }, { -35189, 10, -4 }, { -18604, 10, -4 }, { -21617, 10, -4 }, { -13326, 10, -4 }, { 7406, 10, -4 }, { 2927, 10, -3 }, { 67372, 10, -4 }, { 4375, 10, -3 }, { 52841, 10, -4 }, { 73601, 10, -4 }, { 74631, 10, -4 }, { 87389, 10, -4 }, { 88419, 10, -4 }, { 94798, 10, -4 }, { -50668, 10, -4 }, { -63577, 10, -4 }, { -62821, 10, -4 }, { -50146, 10, -4 }, { -8051, 10, -3 }, { -67903, 10, -4 }, { -67073, 10, -4 }, { -80004, 10, -4 }, { -57531, 10, -4 }, { -74644, 10, -4 }, { -3609, 10, -3 }, { -41442, 10, -4 }, { -12261, 10, -4 }, { -17855, 10, -4 }, { 5725, 10, -4 }, { 26304, 10, -4 }, { 46734, 10, -4 }, { 49877, 10, -4 }, { 69813, 10, -4 }, { 9252, 10, -3 }, { 94189, 10, -4 }, { 105533, 10, -4 } }, y { { -24647, 10, -4 }, { 13912, 10, -4 }, { -48, 10, -2 }, { 16405, 10, -4 }, { 23329, 10, -4 }, { 6655, 10, -4 }, { -1646, 10, -4 }, { 4744, 10, -4 }, { -576, 10, -4 }, { -6347, 10, -4 }, { -1223, 10, -3 }, { -18439, 10, -4 }, { -24411, 10, -4 }, { -296, 10, -2 }, { 11186, 10, -4 }, { 6811, 10, -4 }, { 13463, 10, -4 }, { 4657, 10, -4 }, { 11307, 10, -4 }, { 6904, 10, -4 }, { 173, 10, -4 }, { 252, 10, -3 }, { 86, 10, -3 }, { 18, 10, -3 }, { 2718, 10, -4 }, { -11075, 10, -4 }, { 11579, 10, -4 }, { -12329, 10, -4 }, { 10325, 10, -4 }, { -1628, 10, -4 }, { -9222, 10, -4 }, { 1571, 10, -4 }, { -8568, 10, -4 }, { -15152, 10, -4 }, { -15438, 10, -4 }, { -22145, 10, -4 }, { -32344, 10, -4 }, { -21733, 10, -4 }, { -33624, 10, -4 }, { -37835, 10, -4 }, { 4968, 10, -4 }, { 1701, 10, -3 }, { 1206, 10, -4 }, { 13804, 10, -4 }, { 4514, 10, -4 }, { -396, 10, -3 }, { -3536, 10, -4 }, { 6448, 10, -4 }, { 20965, 10, -4 }, { -21573, 10, -4 }, { 18656, 10, -4 }, { -2603, 10, -4 } }, z { { 13032, 10, -4 }, { 6647, 10, -4 }, { -29603, 10, -4 }, { 20801, 10, -4 }, { -3214, 10, -4 }, { 9056, 10, -4 }, { 2961, 10, -4 }, { -3546, 10, -4 }, { -12943, 10, -4 }, { -10989, 10, -4 }, { 13064, 10, -4 }, { -13957, 10, -4 }, { 10436, 10, -4 }, { -3802, 10, -4 }, { 3612, 10, -4 }, { 13961, 10, -4 }, { -907, 10, -3 }, { 11564, 10, -4 }, { -11467, 10, -4 }, { -1149, 10, -4 }, { -14736, 10, -4 }, { -175, 10, -3 }, { 3445, 10, -4 }, { -4477, 10, -4 }, { 5049, 10, -4 }, { 6776, 10, -4 }, { -1557, 10, -4 }, { 5069, 10, -4 }, { -3263, 10, -4 }, { 52, 10, -4 }, { -12276, 10, -4 }, { -18147, 10, -4 }, { 23154, 10, -4 }, { 12558, 10, -4 }, { -13697, 10, -4 }, { -24061, 10, -4 }, { 17601, 10, -4 }, { 11985, 10, -4 }, { -4988, 10, -4 }, { -568, 10, -3 }, { 23918, 10, -4 }, { -17205, 10, -4 }, { 1969, 10, -3 }, { -2132, 10, -3 }, { 5024, 10, -4 }, { -21176, 10, -4 }, { -14225, 10, -4 }, { 14822, 10, -4 }, { -4179, 10, -4 }, { 7599, 10, -4 }, { -7169, 10, -4 }, { -1276, 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 "0044CC2900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 754049, 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 { 45726, 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 { "10 15 17775005673972154244", "10162869 55 17968375741364024740", "10190206 1 13262659440968641303", "10299344 5 18412261731969978616", "11135926 11 15213019328119512697", "11273773 118 9151178658364729959", "11315181 36 17967814951294220101", "11456790 92 15339117915016906250", "11646440 116 15339119052655121602", "12013929 27 16951979577386986299", "12082328 90 18408881823940201405", "12089408 11 18335422362190147264", "12838862 33 14996274864879608072", "13383668 251 17970337325621539236", "13782708 43 18113899346829355170", "13914758 101 10447929482055615926", "14251764 18 18412544314979764398", "15183329 4 12179836226084292341", "15461852 350 17967813859807687134", "1754908 1 18131626790659318074", "17686467 74 18337669818864098768", "19611394 137 17774159136192562499", "21095123 145 17704074031480864588", "21647283 7 17989203759067858512", "21756936 100 12679466396268987581", "22224240 67 17967252001535562138", "23389318 12 16950287338807315646", "23559900 14 15720252723915207325", "23576562 1 13624106386302359603", "3178227 256 17060342946071903738", "4073 2 17703521991335160175", "4339292 15 17845926429750153431", "44389302 135 18266733586155544106", "4625314 4 18334293162662030661", "5758199 1 15123512497327841846", "5969126 39 15430028855403084023", "9953998 17 18202570571139499817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5944, 10, -1 }, { 317, 10, -1 }, { 221, 10, -2 }, { 175, 10, -2 }, { 4351, 10, -2 }, { 136, 10, -2 }, { 79, 10, -2 }, { 1044, 10, -2 }, { -608, 10, -2 }, { -382, 10, -2 }, { -39, 10, -2 }, { -204, 10, -2 }, { 14, 10, -2 }, { -197, 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 { 1220847, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3423, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 69, 91, 96, 95, 43, 89, 70, 19, 31, 10, 71, 100, 82, 83, 57, 68, 22, 28, 53, 93, 46, 27, 30, 72, 52, 60, 62, 98, 90, 36, 64, 97, 67, 87, 102, 76, 55, 73, 66, 37, 50, 4, 99, 92, 78, 21, 63, 84, 59, 75, 7, 79, 33, 17, 54, 101, 47, 14, 88, 13, 40, 35, 29, 85, 51, 20, 48, 65, 38, 49, 11, 74, 58, 39, 8, 56, 42, 77, 61, 45, 94, 18, 9, 32, 86, 3, 15, 34, 81, 2, 44, 12, 41, 80, 5, 6, 23, 24, 25, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "39", "1 -0.18", "10 0.36", "11 0.36", "15 -0.01", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 1.45", "20 0.12", "21 0.5", "22 0.62", "23 0.03", "24 -0.14", "25 -0.18", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.38", "30 -0.15", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "7 -0.85", "8 -0.55", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "6 15 16 17 18 19 20 rings", "6 23 26 27 28 29 30 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } }