PC-Compounds ::= { { id { id cid 54703797 }, 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, 59, 60, 61, 62, 63 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35 }, aid2 { 25, 17, 59, 16, 31, 35, 8, 9, 10, 11, 12, 15, 16, 20, 24, 13, 14, 36, 11, 37, 38, 12, 39, 40, 41, 42, 43, 44, 16, 17, 18, 19, 22, 23, 21, 25, 45, 26, 46, 21, 27, 47, 29, 48, 30, 49, 31, 50, 51, 28, 28, 52, 53, 54, 55, 56, 32, 57, 32, 58, 33, 60, 34, 61, 35, 62, 63 }, order { single, 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, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 13, bottom 14, below 36, 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, 59, 60, 61, 62, 63 }, conformers { { x { { -6394, 10, -4 }, { 521, 10, -4 }, { -21317, 10, -4 }, { -65641, 10, -4 }, { 1433, 10, -3 }, { 42273, 10, -4 }, { -31085, 10, -4 }, { 988, 10, -4 }, { 18972, 10, -4 }, { 23838, 10, -4 }, { 32689, 10, -4 }, { 37724, 10, -4 }, { -9497, 10, -4 }, { -2224, 10, -4 }, { 5592, 10, -3 }, { -2109, 10, -3 }, { -9341, 10, -4 }, { -2837, 10, -4 }, { -4574, 10, -4 }, { -30397, 10, -4 }, { -19949, 10, -4 }, { 64239, 10, -4 }, { 61203, 10, -4 }, { -42524, 10, -4 }, { -5798, 10, -4 }, { -7537, 10, -4 }, { -414, 10, -2 }, { -8147, 10, -4 }, { 77842, 10, -4 }, { 74806, 10, -4 }, { -54772, 10, -4 }, { 83124, 10, -4 }, { -57535, 10, -4 }, { -70962, 10, -4 }, { -75449, 10, -4 }, { 1196, 10, -4 }, { 19634, 10, -4 }, { 12071, 10, -4 }, { 21286, 10, -4 }, { 2461, 10, -3 }, { 35966, 10, -4 }, { 31886, 10, -4 }, { 37388, 10, -4 }, { 44612, 10, -4 }, { -93, 10, -3 }, { -4135, 10, -4 }, { -19398, 10, -4 }, { 60448, 10, -4 }, { 54916, 10, -4 }, { -44373, 10, -4 }, { -40178, 10, -4 }, { -9367, 10, -4 }, { -43029, 10, -4 }, { -38935, 10, -4 }, { -50733, 10, -4 }, { -10453, 10, -4 }, { 84318, 10, -4 }, { 78927, 10, -4 }, { -1601, 10, -4 }, { 93714, 10, -4 }, { -50737, 10, -4 }, { -76657, 10, -4 }, { -84851, 10, -4 } }, y { { -43981, 10, -4 }, { 5971, 10, -4 }, { 4183, 10, -4 }, { 18917, 10, -4 }, { -1147, 10, -4 }, { 4518, 10, -4 }, { 1611, 10, -3 }, { -4232, 10, -4 }, { 11787, 10, -4 }, { -11703, 10, -4 }, { 15394, 10, -4 }, { -8879, 10, -4 }, { 4295, 10, -4 }, { -18983, 10, -4 }, { 7587, 10, -4 }, { 8122, 10, -4 }, { 8629, 10, -4 }, { -24814, 10, -4 }, { -26721, 10, -4 }, { 20344, 10, -4 }, { 16792, 10, -4 }, { 1256, 10, -4 }, { 16986, 10, -4 }, { 2005, 10, -3 }, { -38384, 10, -4 }, { -4029, 10, -3 }, { 28878, 10, -4 }, { -46123, 10, -4 }, { 4324, 10, -4 }, { 20054, 10, -4 }, { 11963, 10, -4 }, { 13724, 10, -4 }, { -1504, 10, -4 }, { -2915, 10, -4 }, { 9791, 10, -4 }, { -2008, 10, -4 }, { 11588, 10, -4 }, { 19877, 10, -4 }, { -21569, 10, -4 }, { -12592, 10, -4 }, { 24768, 10, -4 }, { 17239, 10, -4 }, { -9712, 10, -4 }, { -16535, 10, -4 }, { -19127, 10, -4 }, { -22338, 10, -4 }, { 20058, 10, -4 }, { -6004, 10, -4 }, { 21924, 10, -4 }, { 30794, 10, -4 }, { 18507, 10, -4 }, { -46315, 10, -4 }, { 3792, 10, -3 }, { 3232, 10, -3 }, { 23271, 10, -4 }, { -56687, 10, -4 }, { -58, 10, -3 }, { 27348, 10, -4 }, { 10191, 10, -4 }, { 16113, 10, -4 }, { -9342, 10, -4 }, { -12048, 10, -4 }, { 13805, 10, -4 } }, z { { -21813, 10, -4 }, { -22785, 10, -4 }, { 19607, 10, -4 }, { 2887, 10, -4 }, { 564, 10, -4 }, { 2317, 10, -4 }, { 2097, 10, -4 }, { 5695, 10, -4 }, { 5733, 10, -4 }, { 426, 10, -3 }, { -15, 10, -4 }, { -1529, 10, -4 }, { -871, 10, -4 }, { 4291, 10, -4 }, { 194, 10, -3 }, { 7934, 10, -4 }, { -13567, 10, -4 }, { -8366, 10, -4 }, { 15657, 10, -4 }, { -1121, 10, -3 }, { -18864, 10, -4 }, { -7295, 10, -4 }, { 1079, 10, -3 }, { 10319, 10, -4 }, { -9657, 10, -4 }, { 14366, 10, -4 }, { -16887, 10, -4 }, { 171, 10, -3 }, { -768, 10, -3 }, { 10406, 10, -4 }, { 7153, 10, -4 }, { 1169, 10, -4 }, { 7634, 10, -4 }, { 3389, 10, -4 }, { 619, 10, -4 }, { 1646, 10, -3 }, { 167, 10, -2 }, { 3083, 10, -4 }, { 309, 10, -4 }, { 15188, 10, -4 }, { 4624, 10, -4 }, { -10807, 10, -4 }, { -1247, 10, -3 }, { 2261, 10, -4 }, { -174, 10, -2 }, { 25591, 10, -4 }, { -29204, 10, -4 }, { -14431, 10, -4 }, { 18156, 10, -4 }, { 9298, 10, -4 }, { 20919, 10, -4 }, { 23214, 10, -4 }, { -10953, 10, -4 }, { -27005, 10, -4 }, { -17774, 10, -4 }, { 701, 10, -4 }, { -1489, 10, -3 }, { 17318, 10, -4 }, { -31275, 10, -4 }, { 869, 10, -4 }, { 10658, 10, -4 }, { 2462, 10, -4 }, { -2868, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342B6B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1045696, 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 { 5075, 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 { "10 15 17894630379581963088", "10076449 9 7925915876518300018", "10165383 225 18408887330220358072", "10190206 1 18267288993059385215", "10369192 42 18410573959756616461", "10674148 151 11455892446759917828", "11007060 377 18340189882266065860", "11101153 10 17684369839136776484", "11115154 58 17550363569177405007", "11136131 41 17968652718645879227", "11421498 54 17559955412142864449", "11524674 6 18413392050696789171", "11578080 2 18046343029744389141", "11991303 11 18409731802400366214", "12107698 1 16805605880062079876", "12522641 33 18343586213707652607", "12539765 74 17988092092502896660", "13150687 139 18343869900397510662", "13540713 5 17607255543556021044", "14068700 686 18192428572194340445", "14294032 229 18187639215291113228", "14856354 85 16298677139814400176", "15064986 266 18268712886956260046", "15183329 4 14836122139670912688", "15849732 13 18259989283833197060", "15927050 60 18411135836037421850", "16114785 44 18338233881293372602", "16126227 98 18411418444911261760", "16992610 120 18335717048391231148", "18608769 82 18410009965767354808", "18681886 176 18409164450411629665", "20505436 4 17774718641988667189", "21033648 29 18336252479999394584", "21365058 27 18131070424769715031", "21792965 131 18115289151250725267", "22224240 67 18408604751721726385", "25019877 29 18412831282739820455", "255183 313 18260821618398326534", "3383291 50 18409165532500697432", "4073 2 18341612685832357824", "4258327 124 18042699454183487364", "4403749 210 18261385663843182509", "4461854 278 18268164200996502195", "57527358 35 16628017022856562993", "5758199 1 18411422787075595673", "59755656 520 18342453755353788412", "6081469 158 12468352457573259716", "6523845 18 18341886398748629817", "6669772 16 18341616967002824254", "6698420 124 18201727236793613784", "6703917 75 18411430505058064060", "7399639 24 18116148870769537189", "9961470 85 18126277782217773064" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68046, 10, -2 }, { 1915, 10, -2 }, { 441, 10, -2 }, { 158, 10, -2 }, { 1912, 10, -2 }, { 72, 10, -1 }, { 52, 10, -2 }, { -1722, 10, -2 }, { -329, 10, -2 }, { -296, 10, -2 }, { 84, 10, -2 }, { -69, 10, -2 }, { 18, 10, -2 }, { 117, 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 { 1488997, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3686, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 142, 173, 75, 49, 84, 180, 176, 77, 125, 161, 97, 17, 44, 187, 164, 74, 136, 65, 181, 160, 165, 124, 184, 126, 174, 129, 82, 67, 20, 156, 143, 92, 189, 68, 166, 116, 88, 42, 135, 120, 104, 113, 145, 105, 168, 94, 178, 32, 154, 37, 80, 121, 169, 63, 183, 127, 133, 11, 101, 115, 131, 159, 91, 47, 18, 86, 119, 122, 93, 175, 87, 96, 146, 114, 30, 185, 14, 179, 70, 155, 138, 123, 134, 46, 60, 109, 43, 53, 102, 188, 36, 90, 182, 98, 85, 163, 171, 73, 81, 170, 29, 137, 106, 72, 157, 108, 22, 83, 177, 69, 61, 12, 148, 55, 150, 50, 3, 117, 128, 79, 140, 38, 8, 141, 151, 48, 99, 40, 186, 62, 25, 26, 89, 19, 58, 54, 107, 149, 78, 52, 110, 10, 16, 103, 130, 57, 172, 111, 118, 9, 147, 132, 158, 23, 95, 152, 34, 51, 112, 190, 2, 167, 33, 139, 35, 56, 153, 4, 39, 24, 162, 59, 45, 15, 71, 7, 31, 144, 27, 76, 5, 6, 21, 66, 41, 64, 28, 100, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.19", "10 0.27", "11 0.37", "12 0.37", "13 -0.12", "14 -0.14", "15 0.1", "16 0.62", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.03", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.48", "25 0.19", "26 -0.15", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.04", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.01", "4 -0.28", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "52 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.45", "6 -0.84", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.47", "8 0.55", "9 0.27" } }, { 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 { 72, 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 { "10", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "5 4 31 33 34 35 rings", "6 14 18 19 25 26 28 rings", "6 15 22 23 29 30 32 rings", "6 5 6 9 10 11 12 rings", "6 7 13 16 17 20 21 rings" } } }, count { heavy-atom 35, 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 8 } } }