PC-Compounds ::= { { id { id cid 7936336 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 6, 7, 9, 20, 20, 6, 8, 6, 9, 10, 8, 12, 13, 11, 15, 26, 16, 27, 18, 28, 19, 29, 20, 21, 22, 16, 30, 31, 23, 24, 25, 19, 32, 33, 23, 34, 24, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, double, double, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 22759, 10, -4 }, { -3974, 10, -4 }, { -8109, 10, -4 }, { 1783, 10, -3 }, { 19619, 10, -4 }, { 19798, 10, -4 }, { 21346, 10, -4 }, { 18687, 10, -4 }, { 778, 10, -3 }, { 31493, 10, -4 }, { 7815, 10, -4 }, { 22506, 10, -4 }, { 1714, 10, -3 }, { -23964, 10, -4 }, { 31529, 10, -4 }, { 19689, 10, -4 }, { -47433, 10, -4 }, { 20931, 10, -4 }, { 18282, 10, -4 }, { -11335, 10, -4 }, { -34974, 10, -4 }, { -24296, 10, -4 }, { -46839, 10, -4 }, { -36162, 10, -4 }, { -60119, 10, -4 }, { 40814, 10, -4 }, { -1366, 10, -4 }, { 24572, 10, -4 }, { 15068, 10, -4 }, { 40773, 10, -4 }, { 19717, 10, -4 }, { 21789, 10, -4 }, { 17087, 10, -4 }, { -34642, 10, -4 }, { -15616, 10, -4 }, { -55551, 10, -4 }, { -36487, 10, -4 }, { -6108, 10, -3 }, { -60368, 10, -4 }, { -68847, 10, -4 } }, y { { -7298, 10, -4 }, { 16041, 10, -4 }, { 16822, 10, -4 }, { -6032, 10, -4 }, { 1566, 10, -3 }, { 1228, 10, -4 }, { -22193, 10, -4 }, { -1949, 10, -3 }, { 22621, 10, -4 }, { 22666, 10, -4 }, { 36566, 10, -4 }, { -35324, 10, -4 }, { -30331, 10, -4 }, { 6389, 10, -4 }, { 36611, 10, -4 }, { 43561, 10, -4 }, { -6911, 10, -4 }, { -4587, 10, -3 }, { -43429, 10, -4 }, { 13562, 10, -4 }, { 8491, 10, -4 }, { -2139, 10, -4 }, { 1767, 10, -4 }, { -8863, 10, -4 }, { -14104, 10, -4 }, { 17412, 10, -4 }, { 42052, 10, -4 }, { -37306, 10, -4 }, { -28537, 10, -4 }, { 42059, 10, -4 }, { 54419, 10, -4 }, { -5611, 10, -3 }, { -51758, 10, -4 }, { 15246, 10, -4 }, { -3934, 10, -4 }, { 3362, 10, -4 }, { -15638, 10, -4 }, { -15923, 10, -4 }, { -2372, 10, -3 }, { -8229, 10, -4 } }, z { { -15629, 10, -4 }, { -6056, 10, -4 }, { 16868, 10, -4 }, { 9657, 10, -4 }, { -146, 10, -3 }, { -11, 10, -2 }, { -7059, 10, -4 }, { 6399, 10, -4 }, { -3927, 10, -4 }, { 695, 10, -4 }, { -4239, 10, -4 }, { -11896, 10, -4 }, { 1531, 10, -3 }, { 2434, 10, -4 }, { 383, 10, -4 }, { -2084, 10, -4 }, { -335, 10, -3 }, { -2869, 10, -4 }, { 10562, 10, -4 }, { 5542, 10, -4 }, { 10478, 10, -4 }, { -8406, 10, -4 }, { 7555, 10, -4 }, { -11331, 10, -4 }, { -6477, 10, -4 }, { 2647, 10, -4 }, { -616, 10, -3 }, { -22369, 10, -4 }, { 25821, 10, -4 }, { 2065, 10, -4 }, { -2326, 10, -4 }, { -6407, 10, -4 }, { 17436, 10, -4 }, { 18975, 10, -4 }, { -14678, 10, -4 }, { 13854, 10, -4 }, { -19824, 10, -4 }, { -17235, 10, -4 }, { -1255, 10, -4 }, { -3432, 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 "0079195000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 768842, 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 { 3052, 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 { "10090160 65 18268988872448197837", "1100329 8 18193829565119773872", "11069576 57 18200859760689692687", "11370993 70 18047750687530852777", "11421498 54 17988373666596379145", "114674 6 18260835899096481747", "11578080 2 17823414890395197748", "11991303 11 17683246129177828500", "12107183 9 18054521201579223137", "12156800 1 13877601759407163975", "12553582 1 18122628258031635183", "12788726 201 17398691007569071546", "13004483 165 17760929541345564592", "13052359 8 17689997164684158528", "13533116 47 18343581876639950891", "13692114 37 17767677626847425830", "13785724 45 18053959350952598383", "138480 1 18338517426227236238", "14251757 5 17114672813545712190", "14844126 61 17181652871244624466", "14863182 85 18335990873340422124", "15664445 248 18412269406501621316", "16728300 4 17390185379628850896", "17138139 8 17195425839547178711", "17974551 9 14328078261791986591", "1813 80 18267305318382602827", "19319366 153 18127123306837789143", "19427546 62 17905045107848489109", "20028762 73 18271523208332600582", "20291156 8 18195248802212849395", "20511986 3 17846209021139201365", "20567600 347 18263080092353825730", "20645477 70 18337104670245617853", "20775438 99 17760040139898335069", "20775530 9 18194965128297480627", "21133410 32 16302378065472706706", "21133410 52 18196907025147492766", "21133410 58 18192970670904823703", "21133410 62 17326583287654810983", "21421861 104 18341057354323017489", "2255824 54 18411140276626605484", "23598288 3 17037852160842531308", "238 59 18336557117348876811", "38695281 34 18120646087780249217", "4058900 60 18263372558347733981", "4409770 3 17330277680623406648", "463206 1 18117570534872640907", "613672 6 17905020596322450743", "7097593 13 18270405988438845809", "86090 222 17242485847975840683" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50162, 10, -2 }, { 818, 10, -2 }, { 635, 10, -2 }, { 13, 10, -1 }, { 1652, 10, -2 }, { 201, 10, -2 }, { 1, 10, -1 }, { 164, 10, -2 }, { -97, 10, -2 }, { -946, 10, -2 }, { 33, 10, -2 }, { -3, 10, -2 }, { 7, 10, -1 }, { -84, 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 { 110651, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2702, 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, 49, 14, 42, 25, 7, 11, 36, 33, 60, 16, 43, 4, 59, 20, 45, 50, 46, 38, 9, 15, 44, 18, 41, 57, 5, 54, 32, 40, 22, 19, 13, 58, 35, 24, 23, 8, 39, 53, 28, 21, 26, 48, 31, 29, 12, 34, 56, 55, 51, 2, 30, 47, 3, 17, 10, 52, 37, 6, 61, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.23", "20 0.63", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 0.05", "6 0.33", "7 0.04", "8 0.23", "9 0.08" } }, { 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 { "6", "1 3 acceptor", "1 4 acceptor", "5 1 4 6 7 8 rings", "6 14 17 21 22 23 24 rings", "6 5 9 10 11 15 16 rings", "6 7 8 12 13 18 19 rings" } } }, count { heavy-atom 25, 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 } } }