PC-Compounds ::= { { id { id cid 68984750 }, 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 }, element { o, o, o, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 11, 12, 13, 19, 18, 22, 24, 27, 28, 18, 20, 21, 28, 56, 9, 10, 11, 34, 10, 35, 36, 37, 38, 39, 40, 13, 14, 16, 15, 41, 17, 18, 17, 42, 43, 44, 45, 46, 21, 22, 47, 48, 51, 24, 25, 49, 50, 52, 53, 29, 54, 55, 27, 28, 30, 31, 57, 58, 59, 32, 60, 33, 61, 33, 62, 63 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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, 61, 62, 63 }, conformers { { x { { 51248, 10, -4 }, { 51569, 10, -4 }, { 5627, 10, -4 }, { -30997, 10, -4 }, { -43306, 10, -4 }, { -7068, 10, -4 }, { -36912, 10, -4 }, { 63801, 10, -4 }, { 647, 10, -2 }, { 67321, 10, -4 }, { 50439, 10, -4 }, { 40032, 10, -4 }, { 40195, 10, -4 }, { 2832, 10, -3 }, { 16771, 10, -4 }, { 28647, 10, -4 }, { 16934, 10, -4 }, { 4708, 10, -4 }, { 50886, 10, -4 }, { -14546, 10, -4 }, { -28981, 10, -4 }, { -6877, 10, -4 }, { -9359, 10, -4 }, { -23179, 10, -4 }, { -343, 10, -4 }, { -51016, 10, -4 }, { -44507, 10, -4 }, { -43637, 10, -4 }, { 13583, 10, -4 }, { -64771, 10, -4 }, { -51754, 10, -4 }, { -72018, 10, -4 }, { -65511, 10, -4 }, { 71615, 10, -4 }, { 5555, 10, -3 }, { 73175, 10, -4 }, { 77555, 10, -4 }, { 59936, 10, -4 }, { 47462, 10, -4 }, { 42851, 10, -4 }, { 28468, 10, -4 }, { 28034, 10, -4 }, { 8044, 10, -4 }, { 60796, 10, -4 }, { 48761, 10, -4 }, { 43843, 10, -4 }, { -33152, 10, -4 }, { -29782, 10, -4 }, { -10339, 10, -4 }, { -484, 10, -3 }, { -8507, 10, -4 }, { -22387, 10, -4 }, { -2785, 10, -3 }, { -4748, 10, -4 }, { 447, 10, -4 }, { -37438, 10, -4 }, { 18529, 10, -4 }, { 19753, 10, -4 }, { 13179, 10, -4 }, { -69969, 10, -4 }, { -4684, 10, -3 }, { -8273, 10, -3 }, { -71158, 10, -4 } }, y { { -6273, 10, -4 }, { 3316, 10, -4 }, { -22835, 10, -4 }, { 11436, 10, -4 }, { -12423, 10, -4 }, { -19897, 10, -4 }, { -17618, 10, -4 }, { 7031, 10, -4 }, { 18686, 10, -4 }, { 20646, 10, -4 }, { 1245, 10, -4 }, { -6814, 10, -4 }, { -2003, 10, -4 }, { -12237, 10, -4 }, { -12847, 10, -4 }, { -2616, 10, -4 }, { -8036, 10, -4 }, { -18431, 10, -4 }, { 8004, 10, -4 }, { -25738, 10, -4 }, { -29234, 10, -4 }, { -27539, 10, -4 }, { 16581, 10, -4 }, { 2197, 10, -3 }, { 27447, 10, -4 }, { 1672, 10, -4 }, { 11947, 10, -4 }, { -9879, 10, -4 }, { 22126, 10, -4 }, { 238, 10, -3 }, { 22929, 10, -4 }, { 13364, 10, -4 }, { 23638, 10, -4 }, { -447, 10, -4 }, { 22806, 10, -4 }, { 19089, 10, -4 }, { 2235, 10, -3 }, { 26083, 10, -4 }, { -5528, 10, -4 }, { 9144, 10, -4 }, { -16, 10, -1 }, { 928, 10, -4 }, { -8402, 10, -4 }, { 11895, 10, -4 }, { -14, 10, -3 }, { 16331, 10, -4 }, { -34047, 10, -4 }, { -36249, 10, -4 }, { 8278, 10, -4 }, { 12331, 10, -4 }, { -31609, 10, -4 }, { 29989, 10, -4 }, { 26041, 10, -4 }, { 31384, 10, -4 }, { 3581, 10, -3 }, { -1492, 10, -3 }, { 18813, 10, -4 }, { 29965, 10, -4 }, { 13695, 10, -4 }, { -5564, 10, -4 }, { 30969, 10, -4 }, { 13913, 10, -4 }, { 32178, 10, -4 } }, z { { -3811, 10, -4 }, { 22277, 10, -4 }, { -11884, 10, -4 }, { 6734, 10, -4 }, { -1944, 10, -3 }, { 6601, 10, -4 }, { 2234, 10, -4 }, { -19072, 10, -4 }, { -28481, 10, -4 }, { -13836, 10, -4 }, { -15905, 10, -4 }, { 3901, 10, -4 }, { 16992, 10, -4 }, { -1391, 10, -4 }, { 6408, 10, -4 }, { 24793, 10, -4 }, { 195, 10, -2 }, { 963, 10, -4 }, { 3573, 10, -3 }, { -33, 10, -2 }, { -1096, 10, -4 }, { -14542, 10, -4 }, { -2135, 10, -4 }, { 1273, 10, -4 }, { -7924, 10, -4 }, { -236, 10, -3 }, { 4469, 10, -4 }, { -728, 10, -3 }, { -10912, 10, -4 }, { -4563, 10, -4 }, { 9097, 10, -4 }, { 65, 10, -4 }, { 6896, 10, -4 }, { -19612, 10, -4 }, { -32557, 10, -4 }, { -35214, 10, -4 }, { -10725, 10, -4 }, { -8072, 10, -4 }, { -23991, 10, -4 }, { -15107, 10, -4 }, { -11591, 10, -4 }, { 35024, 10, -4 }, { 25751, 10, -4 }, { 38292, 10, -4 }, { 4274, 10, -3 }, { 36749, 10, -4 }, { -10006, 10, -4 }, { 7272, 10, -4 }, { -9236, 10, -4 }, { 6907, 10, -4 }, { -24408, 10, -4 }, { 8702, 10, -4 }, { -7789, 10, -4 }, { -17158, 10, -4 }, { -882, 10, -4 }, { 12017, 10, -4 }, { -1734, 10, -4 }, { -15413, 10, -4 }, { -17881, 10, -4 }, { -9857, 10, -4 }, { 14508, 10, -4 }, { -1642, 10, -4 }, { 10517, 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 "041C9FAE00000002" }, { 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 { 926781, 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 { 45676, 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 { "10816530 90 18335700568106330900", "10864689 126 17916301641252051913", "10906281 52 18336558114393004649", "11513181 2 17271145846207410396", "11578080 2 17917419982986644216", "12596602 18 17385447626399319651", "13402501 40 18131339792264824931", "13947920 75 18410299133758207284", "14347329 18 18341898493524001114", "14394314 77 18337121102833450661", "14840074 17 18187086139715620005", "15001296 14 18262234542211555077", "15160629 57 17821738230063888165", "15297060 5 18200611240458739406", "15575132 122 18261110721485349221", "15685185 35 16953120870493165284", "15968369 153 18057878233689729673", "16994733 274 18116440430899365796", "19319366 153 17675923192768471370", "21033648 29 17917413367861926003", "563151 74 16153712037423015296", "5911458 16 18114473330928670660", "60123966 16 16773793745127468608", "6328613 192 18335146418245032540" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63982, 10, -2 }, { 1829, 10, -2 }, { 336, 10, -2 }, { 242, 10, -2 }, { 18, 10, -1 }, { 3, 10, -1 }, { 135, 10, -2 }, { -1203, 10, -2 }, { -3, 10, 0 }, { 213, 10, -2 }, { -114, 10, -2 }, { -593, 10, -2 }, { -43, 10, -2 }, { -338, 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 { 1358729, 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 { 3592, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 42, 24, 10, 37, 30, 57, 56, 7, 65, 31, 53, 44, 55, 22, 47, 12, 19, 35, 11, 34, 27, 68, 69, 38, 50, 43, 21, 45, 14, 54, 40, 32, 48, 16, 39, 71, 8, 13, 59, 28, 20, 60, 66, 49, 23, 61, 25, 67, 46, 18, 62, 6, 41, 70, 36, 15, 58, 33, 64, 26, 1, 4, 9, 29, 63, 5, 17, 51, 52, 3 } } } } }, 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 { "44", "1 -0.36", "10 -0.2", "11 0.38", "12 0.08", "13 0.08", "14 -0.15", "15 0.05", "16 -0.15", "17 -0.15", "18 0.43", "19 0.28", "2 -0.36", "20 0.05", "21 0.48", "22 -0.01", "24 0.28", "26 0.09", "27 0.08", "28 0.54", "3 -0.28", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.1", "35 0.1", "36 0.1", "37 0.1", "38 0.1", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "51 0.15", "56 0.37", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.73", "8 -0.19", "9 -0.2" } }, { 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 { 136, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 29 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 3 6 18 20 22 rings", "6 12 13 14 15 16 17 rings", "6 26 27 30 31 32 33 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 2 } } }