PC-Compounds ::= { { id { id cid 6419753 }, 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 }, element { o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 19, 14, 20, 30, 10, 11, 31, 8, 11, 18, 28, 30, 47, 48, 9, 10, 13, 15, 18, 16, 13, 14, 32, 17, 17, 33, 21, 22, 34, 23, 20, 35, 36, 37, 38, 24, 39, 25, 40, 27, 41, 26, 42, 26, 43, 30, 29, 44, 29, 45, 46 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 44274, 10, -4 }, { 55987, 10, -4 }, { -76049, 10, -4 }, { -11259, 10, -4 }, { -6523, 10, -4 }, { 23137, 10, -4 }, { -80631, 10, -4 }, { 4994, 10, -4 }, { 18055, 10, -4 }, { 2348, 10, -4 }, { -16146, 10, -4 }, { 37846, 10, -4 }, { 25191, 10, -4 }, { 43478, 10, -4 }, { 23567, 10, -4 }, { -30272, 10, -4 }, { 36279, 10, -4 }, { 10849, 10, -4 }, { 55311, 10, -4 }, { 63654, 10, -4 }, { -34681, 10, -4 }, { -39516, 10, -4 }, { 6431, 10, -4 }, { -48339, 10, -4 }, { -53173, 10, -4 }, { -57585, 10, -4 }, { 15222, 10, -4 }, { 31406, 10, -4 }, { 27967, 10, -4 }, { -71822, 10, -4 }, { -16685, 10, -4 }, { 20921, 10, -4 }, { 18094, 10, -4 }, { 40533, 10, -4 }, { 5142, 10, -3 }, { 6132, 10, -3 }, { 67192, 10, -4 }, { 72385, 10, -4 }, { -27643, 10, -4 }, { -364, 10, -2 }, { -3468, 10, -4 }, { -51529, 10, -4 }, { -59774, 10, -4 }, { 1216, 10, -3 }, { 41228, 10, -4 }, { 34989, 10, -4 }, { -78064, 10, -4 }, { -90625, 10, -4 } }, y { { 21115, 10, -4 }, { 22091, 10, -4 }, { 21518, 10, -4 }, { -13503, 10, -4 }, { 7858, 10, -4 }, { -2179, 10, -3 }, { 539, 10, -4 }, { 448, 10, -4 }, { 6136, 10, -4 }, { -12817, 10, -4 }, { -85, 10, -3 }, { 16453, 10, -4 }, { 10869, 10, -4 }, { 17028, 10, -4 }, { 6958, 10, -4 }, { 2036, 10, -4 }, { 12416, 10, -4 }, { -24387, 10, -4 }, { 29577, 10, -4 }, { 23244, 10, -4 }, { 14512, 10, -4 }, { -7649, 10, -4 }, { -36985, 10, -4 }, { 17307, 10, -4 }, { -4854, 10, -4 }, { 7623, 10, -4 }, { -47644, 10, -4 }, { -32398, 10, -4 }, { -45392, 10, -4 }, { 10541, 10, -4 }, { -21816, 10, -4 }, { 10342, 10, -4 }, { 3342, 10, -4 }, { 12937, 10, -4 }, { 39377, 10, -4 }, { 30936, 10, -4 }, { 13263, 10, -4 }, { 29463, 10, -4 }, { 22191, 10, -4 }, { -17421, 10, -4 }, { -38782, 10, -4 }, { 27098, 10, -4 }, { -12822, 10, -4 }, { -57686, 10, -4 }, { -30105, 10, -4 }, { -5355, 10, -3 }, { -8652, 10, -4 }, { 2304, 10, -4 } }, z { { -16121, 10, -4 }, { 10203, 10, -4 }, { -5277, 10, -4 }, { -959, 10, -4 }, { 2844, 10, -4 }, { -6179, 10, -4 }, { 2773, 10, -4 }, { 2427, 10, -4 }, { 425, 10, -3 }, { 89, 10, -4 }, { 762, 10, -4 }, { -4951, 10, -4 }, { -6764, 10, -4 }, { 7821, 10, -4 }, { 17041, 10, -4 }, { 259, 10, -4 }, { 18845, 10, -4 }, { -1208, 10, -4 }, { -12779, 10, -4 }, { -1816, 10, -4 }, { -4147, 10, -4 }, { 4172, 10, -4 }, { 2451, 10, -4 }, { -4639, 10, -4 }, { 3678, 10, -4 }, { -726, 10, -4 }, { 907, 10, -4 }, { -754, 10, -3 }, { -4177, 10, -4 }, { -124, 10, -3 }, { -2909, 10, -4 }, { -16758, 10, -4 }, { 25716, 10, -4 }, { 2883, 10, -3 }, { -9749, 10, -4 }, { -21824, 10, -4 }, { -4684, 10, -4 }, { 39, 10, -3 }, { -7271, 10, -4 }, { 7777, 10, -4 }, { 6513, 10, -4 }, { -8113, 10, -4 }, { 6887, 10, -4 }, { 368, 10, -3 }, { -11538, 10, -4 }, { -546, 10, -3 }, { 6131, 10, -4 }, { 2442, 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 "0061F52900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 91749, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6094, 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 18040436616551660777", "10050765 1 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"15439362 3 18410575085517907286", "15927050 60 18342454893526462206", "15961568 22 17967253100520475285", "17980427 23 17386569205674330183", "18335252 98 18409172143441471699", "19315958 150 18336267861057373005", "20505436 4 17823413972152826112", "20554085 129 18060125579574863352", "21033648 29 18127116688230441552", "21049683 271 18192437368667086294", "21304303 172 10737825579099386991", "21781055 127 18342744001408728816", "22149856 69 18263946392845016505", "22311459 1 18411135870824155145", "23523766 6 17908989807486961022", "23559900 14 18189900820879397891", "244849 19 17823723909260707219", "24771750 20 18410302389196264118", "249999 5 18411134693327688122", "27425 322 17387140969575784868", "3298306 158 18271527593473201446", "3411729 13 18334009480130015722", "4058900 60 18410583885251581058", "4073 2 18335143103411579323", "46194498 28 18262518066103359407", "5104073 3 18268996398053229827", "5265222 85 18122911098929278264", "5385378 56 18412267211731180529", "57124632 79 18410568462319712014", "57527295 17 16842796797106093348", "59755656 215 18411984637226972236", "6669772 16 18343025506170466606", "6679774 75 18261097566502377210", "6898599 12 17831307468960347588", "9658208 31 18056473074851052378", "9962374 69 18198047107162551263" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57985, 10, -2 }, { 1702, 10, -2 }, { 491, 10, -2 }, { 111, 10, -2 }, { 2939, 10, -2 }, { 763, 10, -2 }, { 22, 10, -2 }, { -1699, 10, -2 }, { -15, 10, -1 }, { -823, 10, -2 }, { -101, 10, -2 }, { -156, 10, -2 }, { -59, 10, -2 }, { 58, 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 { 1308355, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3032, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 25, 9, 28, 23, 16, 13, 24, 6, 12, 22, 21, 20, 2, 5, 26, 14, 11, 27, 10, 17, 18, 7, 3, 15, 8, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.36", "10 -0.2", "11 0.13", "12 0.08", "13 -0.15", "14 0.08", "15 -0.15", "16 0.05", "17 -0.15", "18 0.36", "19 0.28", "2 -0.36", "20 0.28", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.09", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.57", "30 0.54", "31 0.27", "32 0.15", "33 0.15", "34 0.15", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.37", "5 -0.57", "6 -0.62", "7 -0.8", "8 0.17", "9 0.05" } }, { 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 { 48, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 acceptor", "1 7 donor", "3 4 5 11 cation", "5 4 5 8 10 11 rings", "6 1 2 12 14 19 20 rings", "6 16 21 22 24 25 26 rings", "6 6 18 23 27 28 29 rings", "6 9 12 13 14 15 17 rings" } } }, count { heavy-atom 30, 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 9 } } }