PC-Compounds ::= { { id { id cid 46903216 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { s, o, o, o, o, o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 28, 30, 30, 31, 32, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 41, 41, 41 }, aid2 { 8, 9, 14, 33, 16, 27, 17, 29, 26, 27, 28, 29, 11, 15, 26, 20, 28, 18, 27, 59, 19, 29, 60, 25, 32, 16, 25, 42, 17, 43, 20, 44, 21, 22, 45, 23, 24, 46, 47, 48, 22, 49, 50, 51, 52, 24, 53, 54, 55, 56, 57, 58, 30, 31, 31, 61, 62, 34, 63, 64, 35, 36, 40, 37, 65, 38, 66, 39, 67, 39, 68, 41, 69, 70, 71, 72 }, order { double, double, single, single, single, single, single, single, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, triple, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 10, top 16, bottom 25, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 17, bottom 15, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 20, bottom 16, below 44, parity counterclockwise, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -34997, 10, -4 }, { 27014, 10, -4 }, { 29371, 10, -4 }, { -8209, 10, -4 }, { 26474, 10, -4 }, { -1336, 10, -4 }, { 20115, 10, -4 }, { -43178, 10, -4 }, { -31938, 10, -4 }, { 915, 10, -4 }, { 3438, 10, -4 }, { 42089, 10, -4 }, { 42402, 10, -4 }, { -20371, 10, -4 }, { 2944, 10, -4 }, { 15896, 10, -4 }, { 16843, 10, -4 }, { 4885, 10, -3 }, { 45832, 10, -4 }, { 15409, 10, -4 }, { 4373, 10, -3 }, { 5647, 10, -3 }, { 59975, 10, -4 }, { 49613, 10, -4 }, { -9364, 10, -4 }, { -6094, 10, -4 }, { 31386, 10, -4 }, { -2787, 10, -4 }, { 29735, 10, -4 }, { -12102, 10, -4 }, { -111, 10, -2 }, { -21719, 10, -4 }, { -43125, 10, -4 }, { -22345, 10, -4 }, { -54633, 10, -4 }, { -38038, 10, -4 }, { -61053, 10, -4 }, { -44459, 10, -4 }, { -55965, 10, -4 }, { -2286, 10, -3 }, { -62831, 10, -4 }, { 3801, 10, -4 }, { 16214, 10, -4 }, { 8605, 10, -4 }, { 53268, 10, -4 }, { 40046, 10, -4 }, { 15473, 10, -4 }, { 24054, 10, -4 }, { 4446, 10, -3 }, { 3503, 10, -3 }, { 65777, 10, -4 }, { 5631, 10, -3 }, { 6755, 10, -3 }, { 6348, 10, -3 }, { 46133, 10, -4 }, { 50241, 10, -4 }, { -7144, 10, -4 }, { -1214, 10, -3 }, { 45376, 10, -4 }, { 49631, 10, -4 }, { -17945, 10, -4 }, { -15889, 10, -4 }, { -30494, 10, -4 }, { -13137, 10, -4 }, { -58792, 10, -4 }, { -2922, 10, -3 }, { -69997, 10, -4 }, { -40414, 10, -4 }, { -23314, 10, -4 }, { -73612, 10, -4 }, { -61516, 10, -4 }, { -58779, 10, -4 } }, y { { -7647, 10, -4 }, { -8463, 10, -4 }, { 16348, 10, -4 }, { -33812, 10, -4 }, { -8784, 10, -4 }, { -3512, 10, -4 }, { 33506, 10, -4 }, { -19094, 10, -4 }, { -5137, 10, -4 }, { -1455, 10, -3 }, { -7009, 10, -4 }, { -21019, 10, -4 }, { 33818, 10, -4 }, { -8019, 10, -4 }, { -7617, 10, -4 }, { 538, 10, -4 }, { 961, 10, -3 }, { -26859, 10, -4 }, { 46406, 10, -4 }, { 1322, 10, -4 }, { -39358, 10, -4 }, { -39712, 10, -4 }, { 496, 10, -2 }, { 47365, 10, -4 }, { 872, 10, -4 }, { -26489, 10, -4 }, { -1241, 10, -3 }, { -9913, 10, -4 }, { 28387, 10, -4 }, { -30083, 10, -4 }, { -22076, 10, -4 }, { -9068, 10, -4 }, { 6783, 10, -4 }, { -23095, 10, -4 }, { 5476, 10, -4 }, { 19454, 10, -4 }, { 1684, 10, -3 }, { 30817, 10, -4 }, { 29511, 10, -4 }, { -34587, 10, -4 }, { 41661, 10, -4 }, { -15491, 10, -4 }, { 6816, 10, -4 }, { 16868, 10, -4 }, { -19366, 10, -4 }, { 54614, 10, -4 }, { 797, 10, -3 }, { -5297, 10, -4 }, { -40071, 10, -4 }, { -44219, 10, -4 }, { -40678, 10, -4 }, { -44826, 10, -4 }, { 41971, 10, -4 }, { 59726, 10, -4 }, { 55983, 10, -4 }, { 38236, 10, -4 }, { 8104, 10, -4 }, { 6842, 10, -4 }, { -23305, 10, -4 }, { 28714, 10, -4 }, { -39205, 10, -4 }, { -24653, 10, -4 }, { -3618, 10, -4 }, { -445, 10, -3 }, { -4263, 10, -4 }, { 20761, 10, -4 }, { 15695, 10, -4 }, { 40636, 10, -4 }, { -44785, 10, -4 }, { 39993, 10, -4 }, { 50181, 10, -4 }, { 44312, 10, -4 } }, z { { -2591, 10, -4 }, { -18, 10, -3 }, { -12382, 10, -4 }, { -4458, 10, -4 }, { 22795, 10, -4 }, { -47735, 10, -4 }, { -209, 10, -4 }, { 975, 10, -4 }, { -16554, 10, -4 }, { -13632, 10, -4 }, { -25308, 10, -4 }, { 10808, 10, -4 }, { -6565, 10, -4 }, { 666, 10, -3 }, { -769, 10, -4 }, { -277, 10, -4 }, { -12433, 10, -4 }, { 2202, 10, -3 }, { -626, 10, -4 }, { -25064, 10, -4 }, { 28559, 10, -4 }, { 20638, 10, -4 }, { 3242, 10, -4 }, { 13863, 10, -4 }, { 2632, 10, -4 }, { -14125, 10, -4 }, { 12153, 10, -4 }, { -37321, 10, -4 }, { -5847, 10, -4 }, { -27094, 10, -4 }, { -37665, 10, -4 }, { 21464, 10, -4 }, { 3682, 10, -4 }, { 25603, 10, -4 }, { 11456, 10, -4 }, { 826, 10, -4 }, { 16375, 10, -4 }, { 5745, 10, -4 }, { 13521, 10, -4 }, { 29038, 10, -4 }, { 1878, 10, -3 }, { 6841, 10, -4 }, { 8717, 10, -4 }, { -12357, 10, -4 }, { 28518, 10, -4 }, { -4753, 10, -4 }, { -33788, 10, -4 }, { -26484, 10, -4 }, { 39341, 10, -4 }, { 24315, 10, -4 }, { 26092, 10, -4 }, { 11092, 10, -4 }, { 1926, 10, -4 }, { 1665, 10, -4 }, { 19423, 10, -4 }, { 19659, 10, -4 }, { 10564, 10, -4 }, { -6099, 10, -4 }, { 1472, 10, -4 }, { -11554, 10, -4 }, { -27584, 10, -4 }, { -47046, 10, -4 }, { 25031, 10, -4 }, { 26488, 10, -4 }, { 13858, 10, -4 }, { -5354, 10, -4 }, { 22442, 10, -4 }, { 3432, 10, -4 }, { 32072, 10, -4 }, { 19766, 10, -4 }, { 12022, 10, -4 }, { 28595, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBAFB000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 857388, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 60944, 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 { "10675989 125 18054526716001389193", "11399939 17 16735838573561971243", "12160290 23 16557339560519298591", "14739800 52 18340766060872090528", "15219462 58 18114467876135633446", "17974551 9 18187089463677350883", "17980427 23 18197766726784471479", "17980427 26 18335414729690215364", "22440779 20 16662326174888579606", "4112364 45 18412267212217009769", "563151 74 18189054355570307832", "57527358 35 18410008862224731891", "57527452 28 16083643305190766074" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 77575, 10, -2 }, { 1327, 10, -2 }, { 691, 10, -2 }, { 395, 10, -2 }, { 285, 10, -2 }, { 694, 10, -2 }, { 368, 10, -2 }, { 1297, 10, -2 }, { -1198, 10, -2 }, { -989, 10, -2 }, { -373, 10, -2 }, { -27, 10, -2 }, { -443, 10, -2 }, { -509, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1621461, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4376, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.09.21" }, value ivec { 1, 7, 9, 3, 8, 13, 6, 5, 4, 2, 12, 11, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "60", "1 1.45", "10 -0.36", "11 -0.36", "12 -0.58", "13 -0.58", "14 -0.85", "15 0.3", "16 0.28", "17 0.28", "18 0.05", "19 0.05", "2 -0.43", "20 0.3", "21 -0.2", "22 -0.2", "23 -0.2", "24 -0.2", "25 0.36", "26 0.62", "27 0.78", "28 0.62", "29 0.78", "3 -0.43", "30 -0.14", "31 -0.14", "32 0.56", "33 -0.01", "34 -0.2", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.14", "4 -0.57", "40 -0.18", "41 0.14", "45 0.1", "46 0.1", "49 0.1", "5 -0.57", "50 0.1", "51 0.1", "52 0.1", "53 0.1", "54 0.1", "55 0.1", "56 0.1", "59 0.37", "6 -0.57", "60 0.37", "61 0.15", "62 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.18", "7 -0.57", "8 -0.65", "9 -0.65" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 15, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 12 donor", "1 13 donor", "1 4 acceptor", "1 40 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 10 11 15 16 17 20 rings", "6 10 11 26 28 30 31 rings", "6 33 35 36 37 38 39 rings" } } }, count { heavy-atom 41, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }