PC-Compounds ::= { { id { id cid 24981995 }, 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 { s, o, 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, 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, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 2, 3, 10, 12, 14, 28, 32, 9, 13, 14, 8, 19, 21, 18, 10, 11, 33, 34, 35, 12, 36, 37, 38, 39, 15, 40, 41, 16, 17, 42, 43, 18, 19, 44, 45, 46, 20, 47, 22, 23, 24, 25, 26, 48, 27, 49, 29, 50, 30, 51, 28, 52, 28, 53, 31, 54, 31, 55, 56, 57, 58, 59 }, order { double, double, single, single, double, 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, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 11, below 33, 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 }, conformers { { x { { -50212, 10, -4 }, { -6057, 10, -3 }, { -52911, 10, -4 }, { -11817, 10, -4 }, { -23139, 10, -4 }, { -13184, 10, -4 }, { 28237, 10, -4 }, { 23677, 10, -4 }, { -26362, 10, -4 }, { -36579, 10, -4 }, { -26865, 10, -4 }, { -41611, 10, -4 }, { -7122, 10, -4 }, { -6895, 10, -4 }, { 863, 10, -4 }, { 6533, 10, -4 }, { 7008, 10, -4 }, { 10412, 10, -4 }, { 18372, 10, -4 }, { 1765, 10, -4 }, { 41929, 10, -4 }, { -7153, 10, -4 }, { 2307, 10, -4 }, { 46552, 10, -4 }, { 51016, 10, -4 }, { -15528, 10, -4 }, { -607, 10, -3 }, { -14987, 10, -4 }, { 60259, 10, -4 }, { 64723, 10, -4 }, { 69345, 10, -4 }, { -31994, 10, -4 }, { -29636, 10, -4 }, { -40171, 10, -4 }, { -33152, 10, -4 }, { -21167, 10, -4 }, { -22818, 10, -4 }, { -43686, 10, -4 }, { -45196, 10, -4 }, { -1501, 10, -3 }, { -525, 10, -4 }, { -5677, 10, -4 }, { 8818, 10, -4 }, { -74, 10, -3 }, { 12559, 10, -4 }, { 13935, 10, -4 }, { 20039, 10, -4 }, { -7674, 10, -4 }, { 9163, 10, -4 }, { 4001, 10, -3 }, { 47843, 10, -4 }, { -22202, 10, -4 }, { -5609, 10, -4 }, { 63868, 10, -4 }, { 71805, 10, -4 }, { 80018, 10, -4 }, { -37718, 10, -4 }, { -39217, 10, -4 }, { -26504, 10, -4 } }, y { { 20326, 10, -4 }, { 20705, 10, -4 }, { 16524, 10, -4 }, { 9794, 10, -4 }, { -53211, 10, -4 }, { 14972, 10, -4 }, { 164, 10, -3 }, { -10772, 10, -4 }, { 20598, 10, -4 }, { 10494, 10, -4 }, { 3246, 10, -3 }, { 35987, 10, -4 }, { 14994, 10, -4 }, { 9886, 10, -4 }, { 27684, 10, -4 }, { 4006, 10, -4 }, { 27886, 10, -4 }, { -9264, 10, -4 }, { 10862, 10, -4 }, { -20586, 10, -4 }, { 4187, 10, -4 }, { -24541, 10, -4 }, { -27588, 10, -4 }, { 1711, 10, -3 }, { -6186, 10, -4 }, { -35497, 10, -4 }, { -38545, 10, -4 }, { -42501, 10, -4 }, { 19658, 10, -4 }, { -3636, 10, -4 }, { 9286, 10, -4 }, { -5673, 10, -3 }, { 24143, 10, -4 }, { 3931, 10, -4 }, { 4291, 10, -4 }, { 4101, 10, -3 }, { 30131, 10, -4 }, { 41385, 10, -4 }, { 41751, 10, -4 }, { 13635, 10, -4 }, { 6321, 10, -4 }, { 36421, 10, -4 }, { 28891, 10, -4 }, { 27199, 10, -4 }, { 37187, 10, -4 }, { 19514, 10, -4 }, { 21333, 10, -4 }, { -19256, 10, -4 }, { -24627, 10, -4 }, { 25589, 10, -4 }, { -16393, 10, -4 }, { -38037, 10, -4 }, { -43958, 10, -4 }, { 29717, 10, -4 }, { -11709, 10, -4 }, { 1127, 10, -3 }, { -65454, 10, -4 }, { -48749, 10, -4 }, { -59741, 10, -4 } }, z { { 6573, 10, -4 }, { -354, 10, -3 }, { 20282, 10, -4 }, { 17094, 10, -4 }, { -6471, 10, -4 }, { -5671, 10, -4 }, { 3849, 10, -4 }, { 1445, 10, -4 }, { -47, 10, -2 }, { 502, 10, -4 }, { 4963, 10, -4 }, { 6527, 10, -4 }, { -1903, 10, -3 }, { 5817, 10, -4 }, { -2176, 10, -3 }, { 4527, 10, -4 }, { -35684, 10, -4 }, { 187, 10, -3 }, { 5765, 10, -4 }, { -283, 10, -4 }, { 4215, 10, -4 }, { 9687, 10, -4 }, { -12336, 10, -4 }, { 6714, 10, -4 }, { 2116, 10, -4 }, { 7605, 10, -4 }, { -14418, 10, -4 }, { -4446, 10, -4 }, { 7112, 10, -4 }, { 2515, 10, -4 }, { 5013, 10, -4 }, { 4149, 10, -4 }, { -14566, 10, -4 }, { -7476, 10, -4 }, { 88, 10, -2 }, { 1166, 10, -4 }, { 14852, 10, -4 }, { 15788, 10, -4 }, { -2052, 10, -4 }, { -26525, 10, -4 }, { -20032, 10, -4 }, { -20681, 10, -4 }, { -14338, 10, -4 }, { -43385, 10, -4 }, { -37251, 10, -4 }, { -37005, 10, -4 }, { 7844, 10, -4 }, { 19176, 10, -4 }, { -20242, 10, -4 }, { 8421, 10, -4 }, { 144, 10, -4 }, { 1577, 10, -3 }, { -23828, 10, -4 }, { 9055, 10, -4 }, { 882, 10, -4 }, { 5324, 10, -4 }, { 828, 10, -4 }, { 6176, 10, -4 }, { 13135, 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 "017D31EB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 939317, 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 { 50766, 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 { "10050765 1 18340203111878180280", "10165383 225 18410572847660974720", "10411042 1 17835236031836929923", "11115154 58 17764569303498312991", "11331351 85 17981321514705990999", "11421498 54 17487895593106512849", "11991303 11 18334297560956364086", "12058002 1 17272604756562512056", "12156800 1 18193301755966770911", "12160290 23 17907253889174480254", "12440605 4 17755320189619520936", "12597179 24 18130512950640977102", "12788726 201 18120356903785947626", "12977781 61 17631474352625724046", "13009979 54 17974849785059137159", "13540713 4 18059575854326847400", "13540713 5 18042407018692875884", "13590594 115 17907015432690836171", "13692114 37 18200293486062415883", "13757389 114 18336559265186388236", "140371 6 17539127668515837914", "14068700 686 18119529834639563541", "14790565 3 18269272361669261128", "15324884 4 17974039191871245555", "15927050 60 18340484478695575642", "1813 80 17976265952384518774", "18365409 1 18339919411797154871", "19301679 30 18194684989393735578", "19319366 153 18057033615059002729", "20642791 13 18192425497313734650", "21033648 29 18340754958756443352", "21133410 38 18059305245834277811", "21133410 90 17057814185957476779", "21304303 172 18195245748375219911", "21792965 131 18189032249316502907", "22224240 67 18410573947030041393", "2260408 40 17904232268403388041", "25019877 29 18343303630465654940", "255183 313 18335137579202200824", "283562 15 18119236501611252082", "376196 1 16016860017250355476", "38695281 34 18340485543445707112", "4058900 60 18127415548817709953", "4409770 3 18341046419141349771", "44280117 145 18195249039522331636", "4461854 278 18338816558832879387", "5080951 261 18119777388496358882", "5171179 24 17342641581192485664", "59755656 520 18341043034917590924", "621550 34 17974288716343739093", "6442390 28 18339364045864602877", "6669772 16 18128538167770685982", "7399639 24 17972034734581114012", "9658208 31 18201143413204012960", "9925002 15 18115310127796450924" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62397, 10, -2 }, { 1218, 10, -2 }, { 677, 10, -2 }, { 179, 10, -2 }, { 1555, 10, -2 }, { 1102, 10, -2 }, { 169, 10, -2 }, { -913, 10, -2 }, { -544, 10, -2 }, { -1089, 10, -2 }, { 152, 10, -2 }, { -54, 10, -2 }, { -157, 10, -2 }, { -75, 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 { 1332562, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3499, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 104, 75, 74, 29, 86, 81, 31, 46, 54, 91, 35, 70, 73, 33, 28, 82, 96, 36, 93, 14, 72, 4, 43, 40, 68, 41, 47, 25, 92, 99, 32, 37, 83, 80, 52, 67, 9, 39, 13, 78, 89, 11, 98, 85, 64, 34, 65, 103, 66, 58, 102, 88, 5, 59, 97, 27, 16, 101, 8, 38, 57, 100, 87, 51, 49, 23, 19, 63, 60, 21, 26, 94, 42, 24, 45, 18, 77, 30, 53, 90, 62, 56, 20, 84, 71, 69, 76, 12, 10, 95, 3, 61, 17, 55, 15, 7, 48, 6, 44, 79, 1, 50, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.09", "10 0.11", "12 0.11", "13 0.3", "14 0.72", "16 -0.09", "18 0.23", "19 -0.3", "2 -0.65", "20 0.05", "21 -0.02", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.28", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.66", "7 0.59", "8 -0.71", "9 0.3" } }, { 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 { 88, 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 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 acceptor", "5 1 9 10 11 12 rings", "5 7 8 16 18 19 rings", "6 20 22 23 26 27 28 rings", "6 21 24 25 29 30 31 rings" } } }, count { heavy-atom 32, 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 1 } } }