PC-Compounds ::= { { id { id cid 3156 }, 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, 53, 54, 55, 56, 57, 58 }, element { o, o, n, n, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 9, 21, 22, 7, 9, 13, 12, 18, 19, 6, 7, 8, 29, 9, 10, 11, 30, 31, 12, 32, 33, 14, 16, 15, 17, 34, 35, 20, 36, 37, 23, 38, 24, 39, 25, 40, 26, 41, 21, 42, 43, 22, 44, 45, 46, 47, 48, 49, 50, 51, 52, 27, 53, 28, 54, 27, 55, 28, 56, 57, 58 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 29, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -33796, 10, -4 }, { 63239, 10, -4 }, { -12534, 10, -4 }, { 36899, 10, -4 }, { 99, 10, -4 }, { -13532, 10, -4 }, { 1182, 10, -4 }, { 12801, 10, -4 }, { -21611, 10, -4 }, { -11785, 10, -4 }, { -20936, 10, -4 }, { 24891, 10, -4 }, { -15996, 10, -4 }, { -10615, 10, -4 }, { -33789, 10, -4 }, { -11383, 10, -4 }, { -14709, 10, -4 }, { 39436, 10, -4 }, { 48567, 10, -4 }, { -15897, 10, -4 }, { 52077, 10, -4 }, { 60987, 10, -4 }, { -9044, 10, -4 }, { -40461, 10, -4 }, { -981, 10, -3 }, { -21382, 10, -4 }, { -8641, 10, -4 }, { -34259, 10, -4 }, { -962, 10, -4 }, { 536, 10, -3 }, { 6893, 10, -4 }, { 11786, 10, -4 }, { 13896, 10, -4 }, { 23278, 10, -4 }, { 26244, 10, -4 }, { -9023, 10, -4 }, { -26057, 10, -4 }, { -1055, 10, -3 }, { -38788, 10, -4 }, { -12328, 10, -4 }, { -468, 10, -3 }, { 40584, 10, -4 }, { 31484, 10, -4 }, { 502, 10, -2 }, { 46962, 10, -4 }, { -18569, 10, -4 }, { -6003, 10, -4 }, { -23077, 10, -4 }, { 50925, 10, -4 }, { 54325, 10, -4 }, { 69789, 10, -4 }, { 60124, 10, -4 }, { -8059, 10, -4 }, { -50472, 10, -4 }, { -9511, 10, -4 }, { -16543, 10, -4 }, { -7401, 10, -4 }, { -39448, 10, -4 } }, y { { -12239, 10, -4 }, { 3031, 10, -4 }, { -19228, 10, -4 }, { 6692, 10, -4 }, { -1145, 10, -4 }, { -42, 10, -3 }, { -15697, 10, -4 }, { 3535, 10, -4 }, { -11017, 10, -4 }, { -4809, 10, -4 }, { 13137, 10, -4 }, { 1986, 10, -4 }, { -31039, 10, -4 }, { 4796, 10, -4 }, { 14367, 10, -4 }, { -18375, 10, -4 }, { 24045, 10, -4 }, { -1251, 10, -4 }, { 6145, 10, -4 }, { -4346, 10, -3 }, { 3756, 10, -4 }, { 10989, 10, -4 }, { 845, 10, -4 }, { 2659, 10, -3 }, { -22325, 10, -4 }, { 36267, 10, -4 }, { -12716, 10, -4 }, { 37539, 10, -4 }, { 4482, 10, -4 }, { -22336, 10, -4 }, { -1677, 10, -3 }, { 13959, 10, -4 }, { -2553, 10, -4 }, { 7968, 10, -4 }, { -8428, 10, -4 }, { -32029, 10, -4 }, { -29659, 10, -4 }, { 15443, 10, -4 }, { 6036, 10, -4 }, { -26231, 10, -4 }, { 23739, 10, -4 }, { -11871, 10, -4 }, { -278, 10, -4 }, { -4127, 10, -4 }, { 12521, 10, -4 }, { -5226, 10, -3 }, { -4517, 10, -3 }, { -42595, 10, -4 }, { 14058, 10, -4 }, { -2537, 10, -4 }, { 1003, 10, -3 }, { 21536, 10, -4 }, { 8324, 10, -4 }, { 27593, 10, -4 }, { -32883, 10, -4 }, { 4481, 10, -3 }, { -15792, 10, -4 }, { 4706, 10, -3 } }, z { { 10717, 10, -4 }, { -4428, 10, -4 }, { 17375, 10, -4 }, { 5723, 10, -4 }, { 10497, 10, -4 }, { 255, 10, -3 }, { 14878, 10, -4 }, { 3491, 10, -4 }, { 10666, 10, -4 }, { -12211, 10, -4 }, { 3446, 10, -4 }, { 12596, 10, -4 }, { 24993, 10, -4 }, { -22267, 10, -4 }, { -1767, 10, -4 }, { -15468, 10, -4 }, { 9457, 10, -4 }, { -6378, 10, -4 }, { 1464, 10, -3 }, { 16325, 10, -4 }, { -13307, 10, -4 }, { 7214, 10, -4 }, { -35553, 10, -4 }, { -962, 10, -4 }, { -28753, 10, -4 }, { 10265, 10, -4 }, { -38796, 10, -4 }, { 5056, 10, -4 }, { 19889, 10, -4 }, { 7253, 10, -4 }, { 24156, 10, -4 }, { 267, 10, -4 }, { -551, 10, -3 }, { 21652, 10, -4 }, { 15739, 10, -4 }, { 33375, 10, -4 }, { 29103, 10, -4 }, { -20145, 10, -4 }, { -6627, 10, -4 }, { -8079, 10, -4 }, { 13523, 10, -4 }, { -3854, 10, -4 }, { -13807, 10, -4 }, { 18151, 10, -4 }, { 23408, 10, -4 }, { 22256, 10, -4 }, { 11958, 10, -4 }, { 8104, 10, -4 }, { -16898, 10, -4 }, { -2198, 10, -3 }, { 13652, 10, -4 }, { 433, 10, -3 }, { -43367, 10, -4 }, { -5051, 10, -4 }, { -31286, 10, -4 }, { 1491, 10, -3 }, { -49137, 10, -4 }, { 5668, 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 "00000C5400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 803776, 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 { 35523, 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 { "107951 10 18338807692996545275", "11443803 9 17771317830627230225", "11578080 2 16980457821524236873", "11582403 64 18127126368685130645", "11763715 3 17321305571024841978", "12058002 1 18260842505157220655", "12082328 90 18335714862648522796", "12173636 292 18262231132085955104", "12788726 201 18336254734714482339", "12969540 37 16459395270886115458", "13911987 19 16682291545171532804", "14022347 108 16980339220513558159", "14068700 675 17751366299056867235", "14142880 1 17603303752272344121", "14468879 13 18130512933418539372", "14713325 29 17989204841736499133", "14910302 57 17894917330552396102", "15131766 46 16733563739922976028", "15163728 17 17701547190620725049", "15463212 79 17988060232873019630", "15878777 1 10922112902296883631", "17980427 23 16588891004935877297", "17980427 26 17903346018574805215", "20101258 96 18055910150224433392", "21756936 100 18408878517226950808", "23352939 185 16806729683955731711", "23419403 2 17194935109521287747", "23598288 3 18267595769603689292", "266924 78 17466190108276944919", "298252 57 17845077485754692401", "3298306 158 17559678326448663372", "376196 1 17912931573667452616", "4015057 19 14548720825556517874", "44802255 64 17846782910300103044", "469060 322 17772468138727838022", "497634 4 17749957773185050940", "531348 171 18059853940347501290", "550186 7 18340497672502124093", "57527585 103 17828737845244339297", "59755656 520 18187362074363535648", "7288768 16 18335135350225112618", "9981440 41 18058180439967390533" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55453, 10, -2 }, { 907, 10, -2 }, { 405, 10, -2 }, { 322, 10, -2 }, { 216, 10, -1 }, { 3, 10, -1 }, { 331, 10, -2 }, { -695, 10, -2 }, { -104, 10, -2 }, { -607, 10, -2 }, { -235, 10, -2 }, { -138, 10, -2 }, { 314, 10, -2 }, { 51, 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 { 1184754, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3061, 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, 54, 46, 47, 52, 14, 58, 11, 12, 25, 49, 37, 21, 34, 51, 38, 6, 56, 43, 5, 27, 33, 50, 45, 41, 8, 16, 4, 20, 57, 28, 32, 26, 30, 29, 24, 36, 53, 18, 44, 19, 17, 31, 2, 55, 40, 35, 9, 10, 39, 15, 3, 22, 7, 13, 42, 23, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 -0.14", "11 -0.14", "12 0.27", "13 0.3", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.27", "19 0.27", "2 -0.56", "21 0.28", "22 0.28", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.66", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.35", "7 0.3", "9 0.57" } }, { 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 1 acceptor", "1 2 acceptor", "1 4 cation", "5 3 5 6 7 9 rings", "6 10 14 16 23 25 27 rings", "6 11 15 17 24 26 28 rings", "6 2 4 18 19 21 22 rings" } } }, count { heavy-atom 28, 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 } } }