PC-Compounds ::= { { id { id cid 57346995 }, 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 }, element { o, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 8, 38, 11, 17, 53, 24, 59, 24, 7, 10, 11, 26, 8, 13, 27, 9, 28, 11, 29, 30, 12, 31, 32, 14, 33, 34, 15, 35, 16, 36, 37, 17, 39, 19, 40, 41, 18, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 24, 51, 52, 23, 49, 50, 25, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 11, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 9, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 18, bottom 15, below 42, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 7, lbottom 35, right 15, rtop 17, rbottom 39, 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, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 16976, 10, -4 }, { -10474, 10, -4 }, { 27028, 10, -4 }, { -93748, 10, -4 }, { -78805, 10, -4 }, { 682, 10, -4 }, { 15732, 10, -4 }, { 20111, 10, -4 }, { 12346, 10, -4 }, { -9106, 10, -4 }, { -408, 10, -4 }, { -23164, 10, -4 }, { 19591, 10, -4 }, { -33023, 10, -4 }, { 27839, 10, -4 }, { -47296, 10, -4 }, { 31688, 10, -4 }, { 46871, 10, -4 }, { -57568, 10, -4 }, { 5342, 10, -3 }, { -71484, 10, -4 }, { 6867, 10, -3 }, { 75178, 10, -4 }, { -81357, 10, -4 }, { 903, 10, -2 }, { -1392, 10, -4 }, { 20759, 10, -4 }, { 3092, 10, -3 }, { 17426, 10, -4 }, { 10114, 10, -4 }, { -9398, 10, -4 }, { -608, 10, -3 }, { -22982, 10, -4 }, { -26762, 10, -4 }, { 15688, 10, -4 }, { -33188, 10, -4 }, { -29536, 10, -4 }, { 19724, 10, -4 }, { 31931, 10, -4 }, { -50785, 10, -4 }, { -47031, 10, -4 }, { 2695, 10, -3 }, { 51489, 10, -4 }, { 4897, 10, -3 }, { -53988, 10, -4 }, { -58172, 10, -4 }, { 51075, 10, -4 }, { 49221, 10, -4 }, { 71241, 10, -4 }, { 72852, 10, -4 }, { -70995, 10, -4 }, { -75216, 10, -4 }, { 17347, 10, -4 }, { 712, 10, -2 }, { 72696, 10, -4 }, { 93107, 10, -4 }, { 94606, 10, -4 }, { 94762, 10, -4 }, { -100216, 10, -4 } }, y { { 19474, 10, -4 }, { 38015, 10, -4 }, { -2975, 10, -3 }, { -15318, 10, -4 }, { -21604, 10, -4 }, { 16588, 10, -4 }, { 13943, 10, -4 }, { 23957, 10, -4 }, { 36695, 10, -4 }, { 8206, 10, -4 }, { 31239, 10, -4 }, { 8722, 10, -4 }, { -217, 10, -4 }, { 579, 10, -4 }, { -7365, 10, -4 }, { 667, 10, -4 }, { -21618, 10, -4 }, { -23612, 10, -4 }, { -7511, 10, -4 }, { -14716, 10, -4 }, { -7507, 10, -4 }, { -16105, 10, -4 }, { -7772, 10, -4 }, { -15572, 10, -4 }, { -9421, 10, -4 }, { 15629, 10, -4 }, { 17156, 10, -4 }, { 25715, 10, -4 }, { 42627, 10, -4 }, { 42695, 10, -4 }, { 11589, 10, -4 }, { -2315, 10, -4 }, { 4782, 10, -4 }, { 19044, 10, -4 }, { -4849, 10, -4 }, { 4499, 10, -4 }, { -9803, 10, -4 }, { 26446, 10, -4 }, { -2859, 10, -4 }, { 11056, 10, -4 }, { -3077, 10, -4 }, { -25285, 10, -4 }, { -21666, 10, -4 }, { -34167, 10, -4 }, { -17848, 10, -4 }, { -3581, 10, -4 }, { -4176, 10, -4 }, { -17204, 10, -4 }, { -26667, 10, -4 }, { -13173, 10, -4 }, { -11824, 10, -4 }, { 2769, 10, -4 }, { -28885, 10, -4 }, { -10791, 10, -4 }, { 2813, 10, -4 }, { -19869, 10, -4 }, { -6183, 10, -4 }, { -3388, 10, -4 }, { -2051, 10, -3 } }, z { { 1763, 10, -3 }, { -6456, 10, -4 }, { -19314, 10, -4 }, { 532, 10, -4 }, { 16434, 10, -4 }, { -8562, 10, -4 }, { -6327, 10, -4 }, { 4487, 10, -4 }, { 1245, 10, -4 }, { -456, 10, -4 }, { -4732, 10, -4 }, { -643, 10, -3 }, { -3556, 10, -4 }, { 197, 10, -3 }, { -11347, 10, -4 }, { -3589, 10, -4 }, { -8529, 10, -4 }, { -7492, 10, -4 }, { 4291, 10, -4 }, { 3116, 10, -4 }, { -2023, 10, -4 }, { 3633, 10, -4 }, { 14682, 10, -4 }, { 6104, 10, -4 }, { 14689, 10, -4 }, { -19293, 10, -4 }, { -15592, 10, -4 }, { 4134, 10, -4 }, { -6414, 10, -4 }, { 10098, 10, -4 }, { 9974, 10, -4 }, { -361, 10, -4 }, { -16664, 10, -4 }, { -7022, 10, -4 }, { 5473, 10, -4 }, { 12215, 10, -4 }, { 261, 10, -3 }, { 23826, 10, -4 }, { -2036, 10, -3 }, { -4169, 10, -4 }, { -13903, 10, -4 }, { 654, 10, -4 }, { -17268, 10, -4 }, { -5333, 10, -4 }, { 5173, 10, -4 }, { 14519, 10, -4 }, { 1238, 10, -4 }, { 12941, 10, -4 }, { 512, 10, -3 }, { -6077, 10, -4 }, { -12078, 10, -4 }, { -2717, 10, -4 }, { -19688, 10, -4 }, { 24438, 10, -4 }, { 13291, 10, -4 }, { 16361, 10, -4 }, { 516, 10, -3 }, { 22657, 10, -4 }, { 5769, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036B0BB300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 247411, 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 { 66031, 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 { "10411042 1 18410296869656691236", "11211813 128 18343301436655783542", "11409948 8 18341040909536468986", "11828532 37 17822866397523299083", "12202916 173 18335139786737328627", "13533116 47 18201165442460389169", "190975 80 18411136922789884338", "20165401 70 18268996557020786663", "20567600 70 18408602561088133690", "20771845 140 17775290478197256028", "20771845 171 17822860917482840732", "21049683 271 18409738382691573772", "21344244 78 17632580448396146897", "21585482 111 10303552589023434683", "3421961 26 18341617031384784637", "4461854 278 17989205962455017046", "5104073 3 17910668775402170210", "59682541 35 18342449345198037154", "59682541 52 13984659239914489594", "6438161 24 18186519912812973227", "9962374 69 18342170129216154391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 2478, 10, -2 }, { 399, 10, -2 }, { 132, 10, -2 }, { 2572, 10, -2 }, { 342, 10, -2 }, { -16, 10, -2 }, { -2865, 10, -2 }, { -1265, 10, -2 }, { -96, 10, -2 }, { 57, 10, -2 }, { -134, 10, -2 }, { -54, 10, -2 }, { 2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 943835, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2922, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 149, 14, 157, 121, 140, 69, 97, 28, 100, 87, 115, 120, 26, 152, 116, 17, 99, 8, 137, 106, 86, 57, 122, 95, 74, 43, 59, 2, 18, 133, 154, 64, 23, 156, 136, 130, 124, 53, 7, 58, 94, 83, 125, 148, 38, 144, 27, 153, 5, 65, 96, 108, 20, 49, 151, 102, 47, 37, 110, 138, 98, 146, 45, 150, 51, 141, 105, 78, 126, 79, 44, 113, 63, 88, 56, 12, 77, 62, 10, 82, 68, 123, 50, 104, 119, 52, 71, 139, 35, 84, 30, 155, 61, 112, 24, 66, 107, 131, 34, 111, 72, 129, 21, 4, 81, 75, 128, 42, 142, 117, 118, 55, 9, 92, 31, 91, 48, 135, 103, 33, 13, 60, 85, 114, 90, 134, 73, 16, 54, 109, 67, 39, 32, 11, 70, 101, 36, 15, 6, 25, 93, 40, 132, 147, 3, 41, 89, 80, 127, 22, 46, 145, 76, 143, 19 } } } } }, 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 -0.68", "11 0.45", "13 -0.29", "15 -0.29", "17 0.42", "2 -0.57", "21 0.06", "24 0.66", "3 -0.68", "35 0.15", "38 0.4", "39 0.15", "4 -0.65", "5 -0.57", "53 0.4", "59 0.5", "6 0.06", "7 0.14", "8 0.28", "9 0.06" } }, { 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 { 138, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 10 12 14 hydrophobe", "3 16 19 21 hydrophobe", "3 4 5 24 anion", "4 18 20 22 23 hydrophobe", "5 6 7 8 9 11 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }