PC-Compounds ::= { { id { id cid 69359179 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 13, 10, 11, 35, 9, 13, 36, 17, 18, 20, 47, 48, 7, 8, 9, 25, 10, 26, 27, 11, 28, 29, 12, 30, 31, 32, 33, 34, 14, 15, 16, 17, 37, 18, 38, 19, 39, 40, 41, 42, 20, 21, 22, 23, 43, 24, 44, 24, 45, 46 }, order { double, 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, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 3, top 6, bottom 12, below 30, 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 }, conformers { { x { { -1173, 10, -3 }, { 35525, 10, -4 }, { 1808, 10, -4 }, { 34891, 10, -4 }, { -30895, 10, -4 }, { 22751, 10, -4 }, { 35285, 10, -4 }, { 14901, 10, -4 }, { 14016, 10, -4 }, { 43487, 10, -4 }, { 23909, 10, -4 }, { 21351, 10, -4 }, { -10172, 10, -4 }, { 26416, 10, -4 }, { 23049, 10, -4 }, { -21313, 10, -4 }, { 33047, 10, -4 }, { 29831, 10, -4 }, { -34981, 10, -4 }, { -39279, 10, -4 }, { -43394, 10, -4 }, { -5199, 10, -3 }, { -56106, 10, -4 }, { -60405, 10, -4 }, { 26016, 10, -4 }, { 41706, 10, -4 }, { 32433, 10, -4 }, { 10483, 10, -4 }, { 6623, 10, -4 }, { 11022, 10, -4 }, { 47683, 10, -4 }, { 51955, 10, -4 }, { 18135, 10, -4 }, { 27202, 10, -4 }, { 4132, 10, -3 }, { 2316, 10, -4 }, { 25246, 10, -4 }, { 19242, 10, -4 }, { -19548, 10, -4 }, { -20811, 10, -4 }, { 37168, 10, -4 }, { 31421, 10, -4 }, { -40188, 10, -4 }, { -55466, 10, -4 }, { -62657, 10, -4 }, { -70303, 10, -4 }, { -34198, 10, -4 }, { -21513, 10, -4 } }, y { { 8884, 10, -4 }, { -3791, 10, -3 }, { -126, 10, -4 }, { 37178, 10, -4 }, { -21323, 10, -4 }, { -12238, 10, -4 }, { -13242, 10, -4 }, { -25406, 10, -4 }, { -462, 10, -4 }, { -25661, 10, -4 }, { -37348, 10, -4 }, { 12761, 10, -4 }, { 4585, 10, -4 }, { 17258, 10, -4 }, { 20458, 10, -4 }, { 3855, 10, -4 }, { 29423, 10, -4 }, { 3248, 10, -3 }, { 2311, 10, -4 }, { -997, 10, -3 }, { 13421, 10, -4 }, { -11143, 10, -4 }, { 12248, 10, -4 }, { -34, 10, -4 }, { -10908, 10, -4 }, { -4454, 10, -4 }, { -1365, 10, -3 }, { -2673, 10, -3 }, { -25357, 10, -4 }, { -2102, 10, -4 }, { -24723, 10, -4 }, { -264, 10, -2 }, { -46584, 10, -4 }, { -36957, 10, -4 }, { -45907, 10, -4 }, { -261, 10, -3 }, { 11605, 10, -4 }, { 17282, 10, -4 }, { -4247, 10, -4 }, { 13113, 10, -4 }, { 33385, 10, -4 }, { 38854, 10, -4 }, { 23066, 10, -4 }, { -20654, 10, -4 }, { 20899, 10, -4 }, { -945, 10, -4 }, { -30123, 10, -4 }, { -20769, 10, -4 } }, z { { 10441, 10, -4 }, { 3693, 10, -4 }, { -6125, 10, -4 }, { -516, 10, -4 }, { -592, 10, -4 }, { -2622, 10, -4 }, { 6164, 10, -4 }, { -2062, 10, -4 }, { 1606, 10, -4 }, { 2683, 10, -4 }, { -5209, 10, -4 }, { 863, 10, -4 }, { -959, 10, -4 }, { -11281, 10, -4 }, { 12319, 10, -4 }, { -11224, 10, -4 }, { -11436, 10, -4 }, { 11107, 10, -4 }, { -5096, 10, -4 }, { -73, 10, -4 }, { -4499, 10, -4 }, { 5549, 10, -4 }, { 1123, 10, -4 }, { 6146, 10, -4 }, { -13036, 10, -4 }, { 4913, 10, -4 }, { 1676, 10, -3 }, { 7903, 10, -4 }, { -9246, 10, -4 }, { 12055, 10, -4 }, { -741, 10, -3 }, { 9596, 10, -4 }, { -4032, 10, -4 }, { -15666, 10, -4 }, { 1158, 10, -4 }, { -15966, 10, -4 }, { -20461, 10, -4 }, { 21964, 10, -4 }, { -18405, 10, -4 }, { -17105, 10, -4 }, { -20658, 10, -4 }, { 19743, 10, -4 }, { -8347, 10, -4 }, { 9502, 10, -4 }, { 1594, 10, -4 }, { 10524, 10, -4 }, { 3155, 10, -4 }, { -4288, 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 "0422564B00000001" }, { 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 { 592992, 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 { 50746, 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 { "11405975 8 18410575059542245225", "11475781 23 17096621307273154663", "12107183 9 18053109424164163889", "12616971 3 18060414703946278495", "12730499 353 18337402650349026385", "13009979 54 17773041852100840048", "13533116 47 18412265034879080419", "13878862 14 18265593452141091181", "13955234 65 18410575106364873064", "14790565 3 17832711544559989325", "14955137 171 18342737382716068086", "15042514 8 17547288909099512462", "151778 21 18341612641912175887", "15238133 3 17131560444759903201", "15250474 111 18272077353624736039", "15927050 60 18125719239474894014", "17844677 252 18337678525369040245", "17868525 174 18267581299843226633", "17913733 40 18268719487593033232", "1813 80 18056205665818636406", "18785283 64 18335135414791858500", "20645477 70 18334012787286241507", "20681651 13 18059018405826086291", "21049683 271 18261684684045751156", "21065198 57 18410291385526311727", "21120745 212 17696209010797626214", "21859007 373 17533195498357601061", "22393880 68 18199477725532605407", "2255824 54 18411981364852237334", "23559900 14 18411693253908506755", "239999 70 18113335314644493347", "249057 25 17775002329269167521", "314173 41 18265615373047631230", "3421961 26 18409446951394347878", "350125 39 18409449219617362076", "4015057 19 18340190931029168741", "458136 41 18338234989357063044", "46194498 28 17968099689970965396", "5104073 3 18410018741287211961", "59755656 215 18409732876485100884", "59755656 520 18050563242965524804", "633830 44 17986672777636972044", "6442390 28 18050288360346608964", "6443956 14 18267020562056061730", "67856867 119 18413103974497710961", "77188 2 18194682554256924516", "7808743 9 17545317940107900284", "9709674 26 18334297569884116523", "9841814 1 18341337682416878878", "9981440 41 18121776394365443984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46812, 10, -2 }, { 1191, 10, -2 }, { 454, 10, -2 }, { 103, 10, -2 }, { 1793, 10, -2 }, { 88, 10, -2 }, { -1, 10, -2 }, { 47, 10, -2 }, { 139, 10, -2 }, { -885, 10, -2 }, { 9, 10, -2 }, { -37, 10, -2 }, { -53, 10, -2 }, { 8, 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 { 991649, 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 { 2577, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 86, 212, 158, 192, 182, 223, 178, 84, 214, 118, 203, 159, 198, 87, 137, 217, 106, 111, 7, 196, 220, 185, 126, 191, 114, 204, 103, 16, 132, 56, 202, 10, 175, 133, 147, 73, 184, 205, 189, 100, 138, 143, 188, 99, 227, 183, 97, 43, 149, 124, 171, 155, 144, 93, 91, 176, 211, 68, 49, 209, 95, 19, 62, 72, 23, 222, 54, 17, 104, 225, 81, 150, 142, 165, 90, 148, 71, 164, 197, 218, 44, 166, 172, 45, 94, 66, 112, 207, 75, 213, 89, 161, 24, 35, 85, 25, 8, 200, 115, 162, 136, 163, 140, 46, 156, 80, 70, 174, 92, 42, 123, 116, 210, 102, 179, 74, 113, 168, 170, 57, 38, 199, 153, 121, 9, 180, 27, 122, 216, 141, 135, 107, 88, 206, 30, 67, 58, 26, 219, 105, 221, 120, 2, 110, 152, 173, 41, 187, 96, 29, 39, 215, 65, 201, 21, 55, 36, 177, 130, 32, 134, 228, 154, 50, 64, 6, 34, 76, 61, 226, 119, 13, 128, 101, 98, 28, 181, 125, 186, 78, 139, 3, 22, 59, 224, 83, 146, 208, 51, 53, 37, 129, 4, 131, 52, 109, 193, 169, 127, 79, 20, 117, 195, 145, 63, 190, 77, 108, 14, 167, 82, 157, 60, 69, 33, 31, 18, 11, 151, 194, 48, 160, 15, 40, 12, 47, 5 } } } } }, 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 { "33", "1 -0.57", "10 0.27", "11 0.27", "12 -0.14", "13 0.57", "14 -0.15", "15 -0.15", "16 0.2", "17 0.16", "18 0.16", "19 -0.14", "2 -0.9", "20 0.1", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.73", "35 0.36", "36 0.37", "37 0.15", "38 0.15", "4 -0.62", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.4", "48 0.4", "5 -0.9", "9 0.44" } }, { 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 { 72, 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 { "10", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 19 20 21 22 23 24 rings", "6 2 6 7 8 10 11 rings", "6 4 12 14 15 17 18 rings" } } }, count { heavy-atom 24, 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 2 } } }