PC-Compounds ::= { { id { id cid 53393841 }, 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 }, 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, 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, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 22, 23, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 23, 24, 17, 25, 29, 32, 30, 33, 10, 12, 17, 21, 24, 24, 25, 51, 10, 11, 13, 14, 34, 35, 12, 15, 16, 36, 37, 38, 39, 40, 41, 18, 42, 19, 43, 20, 19, 21, 44, 22, 45, 46, 23, 47, 48, 49, 50, 26, 27, 28, 30, 52, 29, 53, 31, 31, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -11808, 10, -4 }, { 5913, 10, -3 }, { -26752, 10, -4 }, { -77089, 10, -4 }, { -74248, 10, -4 }, { 59491, 10, -4 }, { -3991, 10, -4 }, { -2777, 10, -3 }, { 56575, 10, -4 }, { 66764, 10, -4 }, { 43789, 10, -4 }, { 45906, 10, -4 }, { 60257, 10, -4 }, { 55645, 10, -4 }, { 3111, 10, -3 }, { 35375, 10, -4 }, { 65125, 10, -4 }, { 20488, 10, -4 }, { 22614, 10, -4 }, { 79974, 10, -4 }, { 7291, 10, -4 }, { 84945, 10, -4 }, { 5063, 10, -4 }, { -14633, 10, -4 }, { -33169, 10, -4 }, { -48002, 10, -4 }, { -54241, 10, -4 }, { -5568, 10, -3 }, { -69596, 10, -4 }, { -68159, 10, -4 }, { -75837, 10, -4 }, { -70059, 10, -4 }, { -8851, 10, -3 }, { 71438, 10, -4 }, { 74797, 10, -4 }, { 52859, 10, -4 }, { 60791, 10, -4 }, { 69998, 10, -4 }, { 52812, 10, -4 }, { 48157, 10, -4 }, { 65258, 10, -4 }, { 29781, 10, -4 }, { 36635, 10, -4 }, { 1441, 10, -3 }, { 81929, 10, -4 }, { 85236, 10, -4 }, { 83218, 10, -4 }, { 95715, 10, -4 }, { 8003, 10, -3 }, { 12091, 10, -4 }, { -34168, 10, -4 }, { -48392, 10, -4 }, { -50591, 10, -4 }, { -86682, 10, -4 }, { -64275, 10, -4 }, { -63931, 10, -4 }, { -77581, 10, -4 }, { -92847, 10, -4 }, { -92295, 10, -4 }, { -91653, 10, -4 } }, y { { 283, 10, -2 }, { -30069, 10, -4 }, { -13588, 10, -4 }, { 17271, 10, -4 }, { -29939, 10, -4 }, { -7031, 10, -4 }, { 4928, 10, -4 }, { 8714, 10, -4 }, { 17054, 10, -4 }, { 5384, 10, -4 }, { 9842, 10, -4 }, { -3858, 10, -4 }, { 2742, 10, -3 }, { 23673, 10, -4 }, { 15349, 10, -4 }, { -12279, 10, -4 }, { -19693, 10, -4 }, { 695, 10, -3 }, { -6772, 10, -4 }, { -20274, 10, -4 }, { 12396, 10, -4 }, { -3441, 10, -3 }, { 25294, 10, -4 }, { 12296, 10, -4 }, { -3656, 10, -4 }, { -4586, 10, -4 }, { -16974, 10, -4 }, { 6922, 10, -4 }, { 6042, 10, -4 }, { -17853, 10, -4 }, { -6345, 10, -4 }, { 29604, 10, -4 }, { -30112, 10, -4 }, { 403, 10, -3 }, { 679, 10, -3 }, { 35494, 10, -4 }, { 22902, 10, -4 }, { 31956, 10, -4 }, { 16446, 10, -4 }, { 31676, 10, -4 }, { 28072, 10, -4 }, { 26004, 10, -4 }, { -22934, 10, -4 }, { -13413, 10, -4 }, { -16906, 10, -4 }, { -137, 10, -2 }, { -38082, 10, -4 }, { -34879, 10, -4 }, { -4129, 10, -3 }, { 32984, 10, -4 }, { 1606, 10, -3 }, { -26024, 10, -4 }, { 16342, 10, -4 }, { -6374, 10, -4 }, { 32042, 10, -4 }, { 29704, 10, -4 }, { 37477, 10, -4 }, { -244, 10, -2 }, { -26837, 10, -4 }, { -40518, 10, -4 } }, z { { 10357, 10, -4 }, { 2468, 10, -4 }, { -421, 10, -3 }, { -5114, 10, -4 }, { 1348, 10, -4 }, { -1341, 10, -4 }, { 2554, 10, -4 }, { 3361, 10, -4 }, { -4609, 10, -4 }, { -4741, 10, -4 }, { -1085, 10, -4 }, { 702, 10, -4 }, { 6062, 10, -4 }, { -18401, 10, -4 }, { 414, 10, -4 }, { 4016, 10, -4 }, { -358, 10, -4 }, { 3739, 10, -4 }, { 5526, 10, -4 }, { -308, 10, -3 }, { 5331, 10, -4 }, { -1359, 10, -4 }, { 9679, 10, -4 }, { 4846, 10, -4 }, { -959, 10, -4 }, { -1281, 10, -4 }, { 201, 10, -4 }, { -3066, 10, -4 }, { -3372, 10, -4 }, { -106, 10, -4 }, { -1892, 10, -4 }, { -6563, 10, -4 }, { 934, 10, -4 }, { -14565, 10, -4 }, { 2584, 10, -4 }, { 6538, 10, -4 }, { 16039, 10, -4 }, { 3916, 10, -4 }, { -26144, 10, -4 }, { -1852, 10, -3 }, { -21284, 10, -4 }, { -1205, 10, -4 }, { 5487, 10, -4 }, { 8169, 10, -4 }, { -13309, 10, -4 }, { 3911, 10, -4 }, { 8817, 10, -4 }, { -3278, 10, -4 }, { -8325, 10, -4 }, { 12573, 10, -4 }, { 6224, 10, -4 }, { 1654, 10, -4 }, { -4658, 10, -4 }, { -2217, 10, -4 }, { 2414, 10, -4 }, { -15641, 10, -4 }, { -7727, 10, -4 }, { 9213, 10, -4 }, { -8809, 10, -4 }, { 2245, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032EB9B100000002" }, { 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 { 1156603, 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 { 55905, 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 { "10299344 5 18411421734940177675", "11007060 377 18187087295536193457", "11135609 99 18413670202181540694", "117089 54 17771920329188627022", "11719270 70 18059855043574419878", "12082328 90 18409444804828520157", "13248334 5 17981322605781087537", "13811026 1 18411978061647976786", "13947934 56 18409444779080178801", "14340393 91 18409728422177065649", "15064986 266 18041009435859633465", "15183329 4 18409726258272826617", "15230672 131 18336257951977347883", "19841028 212 18408882915611091506", "20028762 73 18342458089788972294", "2026 5 18342175583814590319", "21267235 1 18342178868661834938", "21792934 111 18130776833605827248", "21792965 169 18339098033497827214", "22149856 69 18201445769810569960", "22956985 138 17057266349840775206", "23522609 53 18054823720988946489", "23559900 14 18270673290245286009", "24771750 20 17831022686157712045", "3004659 81 18333446530366186576", "4046055 25 18260266348016249349", "4073 2 17895479223431666619", "4098825 35 18186799154243127421", "4107672 100 18187079517440662485", "439807 62 18413108338390354936", "504579 68 18410305700779397628", "54039377 194 18342459214843388462", "9831232 110 18270123409771871046", "999808 66 18188497986340695115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64455, 10, -2 }, { 299, 10, -1 }, { 392, 10, -2 }, { 88, 10, -2 }, { 2011, 10, -2 }, { 109, 10, -2 }, { -13, 10, -2 }, { 1957, 10, -2 }, { -547, 10, -2 }, { -135, 10, -2 }, { 13, 10, -2 }, { -58, 10, -2 }, { -54, 10, -2 }, { 9, 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 { 1385636, 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 { 3619, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 35, 15, 28, 8, 38, 32, 20, 5, 13, 37, 30, 23, 36, 22, 6, 34, 1, 31, 3, 9, 41, 33, 42, 16, 17, 12, 26, 43, 29, 18, 40, 4, 27, 21, 14, 11, 19, 10, 24, 39, 25, 7 } } } } }, 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 { "38", "1 -0.08", "10 0.3", "11 -0.14", "12 0.12", "15 -0.15", "16 -0.15", "17 0.57", "18 0.05", "19 -0.15", "2 -0.57", "20 0.06", "21 0.17", "23 -0.11", "24 0.44", "25 0.54", "26 0.09", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.08", "31 -0.15", "32 0.28", "33 0.28", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "5 -0.36", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "6 -0.48", "7 -0.57", "8 -0.49", "9 0.14" } }, { 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 { 86, 10, -1 } }, { 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 { "11", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "3 9 13 14 hydrophobe", "5 1 7 21 23 24 rings", "5 6 9 10 11 12 rings", "6 11 12 15 16 18 19 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 33, 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 3 } } }