PC-Compounds ::= { { id { id cid 2160985 }, 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 }, element { br, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 9, 5, 7, 18, 29, 18, 6, 19, 20, 9, 10, 8, 11, 12, 18, 13, 14, 21, 15, 22, 16, 23, 17, 24, 17, 25, 16, 26, 27, 28 }, order { single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 12181, 10, -4 }, { -2214, 10, -4 }, { -20194, 10, -4 }, { -5566, 10, -4 }, { 663, 10, -3 }, { 20245, 10, -4 }, { -15413, 10, -4 }, { -22057, 10, -4 }, { 24, 10, -1 }, { 29147, 10, -4 }, { -2228, 10, -3 }, { -35569, 10, -4 }, { 36764, 10, -4 }, { 41912, 10, -4 }, { -35792, 10, -4 }, { -42435, 10, -4 }, { 4572, 10, -3 }, { -15078, 10, -4 }, { 2865, 10, -4 }, { 7192, 10, -4 }, { 26318, 10, -4 }, { -17268, 10, -4 }, { -41056, 10, -4 }, { 39911, 10, -4 }, { 48883, 10, -4 }, { -41146, 10, -4 }, { -52965, 10, -4 }, { 55657, 10, -4 }, { -15428, 10, -4 } }, y { { -14195, 10, -4 }, { 8423, 10, -4 }, { -27946, 10, -4 }, { -17558, 10, -4 }, { 1338, 10, -3 }, { 7435, 10, -4 }, { 754, 10, -3 }, { -4721, 10, -4 }, { -4545, 10, -4 }, { 14293, 10, -4 }, { 19111, 10, -4 }, { -5411, 10, -4 }, { -9712, 10, -4 }, { 9124, 10, -4 }, { 18422, 10, -4 }, { 6162, 10, -4 }, { -2877, 10, -4 }, { -16923, 10, -4 }, { 1156, 10, -3 }, { 24299, 10, -4 }, { 23639, 10, -4 }, { 28751, 10, -4 }, { -1479, 10, -3 }, { -19051, 10, -4 }, { 1444, 10, -3 }, { 27435, 10, -4 }, { 5634, 10, -4 }, { -6901, 10, -4 }, { -36113, 10, -4 } }, z { { 19341, 10, -4 }, { -5852, 10, -4 }, { -544, 10, -4 }, { -145, 10, -2 }, { 4176, 10, -4 }, { 2072, 10, -4 }, { -2576, 10, -4 }, { -2855, 10, -4 }, { 8079, 10, -4 }, { -6146, 10, -4 }, { 11, 10, -2 }, { 541, 10, -4 }, { 5853, 10, -4 }, { -837, 10, -3 }, { 4497, 10, -4 }, { 4218, 10, -4 }, { -2371, 10, -4 }, { -6662, 10, -4 }, { 14312, 10, -4 }, { 3159, 10, -4 }, { -10914, 10, -4 }, { 1281, 10, -4 }, { 296, 10, -4 }, { 1044, 10, -3 }, { -14781, 10, -4 }, { 7334, 10, -4 }, { 683, 10, -3 }, { -4107, 10, -4 }, { -3157, 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 "0020F95900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 597387, 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 { 35584, 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 { "10616163 171 18339645637011386398", "11578080 2 17273128231365131530", "12236239 1 18333734606544412372", "12346177 29 17346023554653301789", "12553582 1 18409438202572638528", "12592029 89 18340778030940312275", "128620 24 14418136209922763760", "13221675 6 18335696139577856082", "13538477 17 18336820978559074764", "13583140 156 17530966861196819845", "14251751 93 18408884001430377078", "15279307 12 18334010579662514986", "15342168 16 16806184283502394156", "15375358 24 17131827664629491876", "15375462 189 18187639163856903216", "15775835 57 18335141981443575616", "16752209 62 18270662213328826717", "17804303 29 18272653475936372313", "18186145 218 17894345588541612580", "19422 9 18334575745913960904", "20645476 183 18334855000540220595", "20681677 155 18413672405061595080", "21618674 57 16630249112664270602", "21634736 98 18263644133740818596", "23175994 123 16272217391985341168", "23402539 116 18202558489227866597", "23402655 69 18334299777613006876", "23559900 14 18059856160882841520", "23598291 2 18188204308570299828", "2637199 183 18334301937681038882", "465052 167 18336557118024194387", "469060 322 14129907049168040179", "474 4 17605000402073500828", "5104073 3 18410855477535171048", "58051976 100 18409452509208954572", "74978 22 18271237317607497296", "7832392 63 18411415137754535384", "90525 40 18412823564551492511", "9709674 26 18273219707155176446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35877, 10, -2 }, { 828, 10, -2 }, { 226, 10, -2 }, { 117, 10, -2 }, { 224, 10, -2 }, { 72, 10, -2 }, { -24, 10, -2 }, { -168, 10, -2 }, { 14, 10, -2 }, { -107, 10, -2 }, { 5, 10, -2 }, { 38, 10, -2 }, { 52, 10, -2 }, { -123, 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 { 757766, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2059, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 110, 77, 106, 96, 16, 104, 80, 63, 109, 66, 84, 46, 83, 54, 119, 41, 105, 13, 31, 71, 36, 112, 34, 49, 56, 55, 94, 27, 92, 14, 51, 89, 45, 74, 85, 95, 19, 23, 91, 79, 62, 44, 59, 103, 101, 81, 64, 98, 38, 15, 43, 86, 73, 29, 26, 72, 48, 87, 75, 67, 20, 107, 111, 78, 11, 100, 61, 52, 58, 118, 57, 22, 4, 30, 65, 21, 116, 108, 35, 99, 47, 102, 18, 37, 10, 82, 6, 114, 5, 68, 70, 25, 3, 2, 12, 40, 7, 69, 93, 113, 117, 88, 42, 32, 60, 53, 8, 97, 50, 9, 17, 76, 39, 28, 115, 90, 24, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.11", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.63", "2 -0.36", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.5", "3 -0.65", "4 -0.57", "5 0.42", "6 -0.14", "7 0.08", "8 0.09", "9 0.11" } }, { 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 { 4, 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 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 18 anion", "6 6 9 10 13 14 17 rings", "6 7 8 11 12 15 16 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }