PC-Compounds ::= { { id { id cid 50919370 }, 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, 73 }, element { cl, o, o, o, o, o, 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, 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, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 14, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 41, 41, 41, 42, 42, 42 }, aid2 { 40, 21, 58, 21, 22, 30, 41, 31, 42, 13, 22, 57, 23, 25, 24, 25, 26, 32, 34, 13, 16, 17, 43, 13, 18, 19, 44, 21, 16, 18, 20, 45, 17, 19, 20, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 23, 24, 59, 27, 28, 29, 30, 31, 32, 33, 34, 60, 35, 36, 38, 39, 61, 62, 37, 63, 37, 64, 65, 40, 66, 40, 67, 68, 69, 70, 71, 72, 73 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, 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, double, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -64252, 10, -4 }, { 34467, 10, -4 }, { 42493, 10, -4 }, { 19894, 10, -4 }, { -4166, 10, -4 }, { -32544, 10, -4 }, { 28229, 10, -4 }, { 2078, 10, -4 }, { -16504, 10, -4 }, { -56442, 10, -4 }, { 50865, 10, -4 }, { 47997, 10, -4 }, { 41898, 10, -4 }, { 57787, 10, -4 }, { 71189, 10, -4 }, { 51826, 10, -4 }, { 65124, 10, -4 }, { 48969, 10, -4 }, { 6227, 10, -3 }, { 71898, 10, -4 }, { 39789, 10, -4 }, { 1828, 10, -3 }, { 4714, 10, -4 }, { -6661, 10, -4 }, { -10785, 10, -4 }, { -29873, 10, -4 }, { -18136, 10, -4 }, { -37837, 10, -4 }, { -35194, 10, -4 }, { -1455, 10, -3 }, { -28804, 10, -4 }, { -51251, 10, -4 }, { -32746, 10, -4 }, { -48419, 10, -4 }, { -21631, 10, -4 }, { -35886, 10, -4 }, { -32297, 10, -4 }, { -5916, 10, -3 }, { -40878, 10, -4 }, { -54101, 10, -4 }, { -1314, 10, -4 }, { -26336, 10, -4 }, { 46837, 10, -4 }, { 42154, 10, -4 }, { 58338, 10, -4 }, { 81264, 10, -4 }, { 58137, 10, -4 }, { 4198, 10, -3 }, { 64951, 10, -4 }, { 71454, 10, -4 }, { 38994, 10, -4 }, { 53219, 10, -4 }, { 66544, 10, -4 }, { 62364, 10, -4 }, { 76384, 10, -4 }, { 78381, 10, -4 }, { 25796, 10, -4 }, { 33026, 10, -4 }, { -8404, 10, -4 }, { -29347, 10, -4 }, { -22613, 10, -4 }, { -53111, 10, -4 }, { -19462, 10, -4 }, { -44216, 10, -4 }, { -37821, 10, -4 }, { -69542, 10, -4 }, { -36797, 10, -4 }, { 1806, 10, -4 }, { -9632, 10, -4 }, { 7206, 10, -4 }, { -28636, 10, -4 }, { -15498, 10, -4 }, { -30317, 10, -4 } }, y { { -46837, 10, -4 }, { -18055, 10, -4 }, { -31836, 10, -4 }, { -21583, 10, -4 }, { 356, 10, -2 }, { 736, 10, -3 }, { -3223, 10, -4 }, { 7588, 10, -4 }, { -872, 10, -4 }, { -3932, 10, -4 }, { 2072, 10, -4 }, { -10546, 10, -4 }, { -7887, 10, -4 }, { 12786, 10, -4 }, { -6359, 10, -4 }, { 15325, 10, -4 }, { -3703, 10, -4 }, { 2748, 10, -4 }, { -16259, 10, -4 }, { 6878, 10, -4 }, { -20644, 10, -4 }, { -10598, 10, -4 }, { -4545, 10, -4 }, { -9986, 10, -4 }, { 9503, 10, -4 }, { -2194, 10, -4 }, { 21133, 10, -4 }, { -12869, 10, -4 }, { 7527, 10, -4 }, { 33829, 10, -4 }, { 19644, 10, -4 }, { -13353, 10, -4 }, { -22877, 10, -4 }, { 6204, 10, -4 }, { 45039, 10, -4 }, { 30853, 10, -4 }, { 43551, 10, -4 }, { -23959, 10, -4 }, { -33373, 10, -4 }, { -3391, 10, -3 }, { 48978, 10, -4 }, { 2783, 10, -4 }, { 419, 10, -3 }, { -1768, 10, -3 }, { 22214, 10, -4 }, { -10527, 10, -4 }, { 22435, 10, -4 }, { 20044, 10, -4 }, { -12975, 10, -4 }, { 3347, 10, -4 }, { 7, 10, -1 }, { 908, 10, -4 }, { -18018, 10, -4 }, { -25976, 10, -4 }, { 5194, 10, -4 }, { 13991, 10, -4 }, { 5716, 10, -4 }, { -26257, 10, -4 }, { -19164, 10, -4 }, { 15857, 10, -4 }, { -22759, 10, -4 }, { 13477, 10, -4 }, { 55213, 10, -4 }, { 29774, 10, -4 }, { 5227, 10, -3 }, { -24475, 10, -4 }, { -40984, 10, -4 }, { 55179, 10, -4 }, { 53389, 10, -4 }, { 48512, 10, -4 }, { 9518, 10, -4 }, { 1971, 10, -4 }, { -7127, 10, -4 } }, z { { -7718, 10, -4 }, { -23341, 10, -4 }, { -7055, 10, -4 }, { 8901, 10, -4 }, { 826, 10, -3 }, { -18396, 10, -4 }, { -2547, 10, -4 }, { -2345, 10, -4 }, { 6389, 10, -4 }, { 18218, 10, -4 }, { -11181, 10, -4 }, { 10511, 10, -4 }, { -3453, 10, -4 }, { 10672, 10, -4 }, { 1308, 10, -4 }, { -3297, 10, -4 }, { -12582, 10, -4 }, { 18325, 10, -4 }, { 9003, 10, -4 }, { 9101, 10, -4 }, { -11148, 10, -4 }, { 3648, 10, -4 }, { 3507, 10, -4 }, { 8993, 10, -4 }, { -435, 10, -4 }, { 10141, 10, -4 }, { -4934, 10, -4 }, { 5782, 10, -4 }, { 18488, 10, -4 }, { -405, 10, -4 }, { -13797, 10, -4 }, { 10121, 10, -4 }, { -2668, 10, -4 }, { 22204, 10, -4 }, { -4741, 10, -4 }, { -18133, 10, -4 }, { -13606, 10, -4 }, { 5783, 10, -4 }, { -6849, 10, -4 }, { -2617, 10, -4 }, { 12279, 10, -4 }, { -30385, 10, -4 }, { -2116, 10, -3 }, { 16405, 10, -4 }, { 16227, 10, -4 }, { 219, 10, -4 }, { -8778, 10, -4 }, { -2355, 10, -4 }, { -18431, 10, -4 }, { -18116, 10, -4 }, { 19949, 10, -4 }, { 28272, 10, -4 }, { 18963, 10, -4 }, { 3994, 10, -4 }, { 18968, 10, -4 }, { 3836, 10, -4 }, { -6718, 10, -4 }, { -28525, 10, -4 }, { 14459, 10, -4 }, { 22249, 10, -4 }, { -6545, 10, -4 }, { 28748, 10, -4 }, { -1684, 10, -4 }, { -25027, 10, -4 }, { -16989, 10, -4 }, { 9044, 10, -4 }, { -13444, 10, -4 }, { 3805, 10, -4 }, { 17878, 10, -4 }, { 19144, 10, -4 }, { -38703, 10, -4 }, { -29108, 10, -4 }, { -32729, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0308F7CA00000001" }, { 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 { 1650127, 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 { 98843, 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 { "10076449 9 18186235144234189127", "10290309 65 18194689163721404955", "10816530 145 18411991260530884049", "12107698 1 18260551147650275336", "12166972 35 17748831834697531388", "12633046 712 17774717541896842794", "12788726 201 18186513298426149059", "13782708 43 18341335501127770026", "14068700 675 18114179786998600893", "14118638 360 17458345230768486538", "14347332 77 18333730238636330572", "14394314 77 18409171013321767219", "14856354 85 17489599965094596259", "14932701 244 18333728022322390775", "15064981 194 18266189344019276156", "15361156 5 18188791499250425146", "16087824 20 18334853863545551533", "16114785 44 17822575985367913433", "17686467 74 18267020751219129314", "18608769 82 18411984650576416240", "2132832 1 17822299014962901796", "24771293 8 18270405026345014456", "27425 322 17548131135265450165", "2747138 104 18040730194107525362", "3504750 166 18335415704152497498", "376196 1 16886662710981149725", "4409770 3 18262233297520085941", "4516262 110 9366531179177743187", "497634 4 18130797745643010987", "5080951 261 18130209506780141607", "5171179 24 18338789148051220761", "57527295 17 17096623532087650187", "5969126 39 18261106400826967615", "6086070 43 16950827143197543148", "6700243 42 18055946279742665844", "9555976 147 18120633766125330378" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 81694, 10, -2 }, { 1799, 10, -2 }, { 549, 10, -2 }, { 195, 10, -2 }, { 1985, 10, -2 }, { 419, 10, -2 }, { -51, 10, -2 }, { -1329, 10, -2 }, { 192, 10, -2 }, { -933, 10, -2 }, { -134, 10, -2 }, { -117, 10, -2 }, { 5, 10, -1 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1834849, 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 { 4319, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 16, 12, 3, 9, 7, 5, 14, 10, 13, 4, 17, 15, 2, 11, 8 } } } } }, 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 { "43", "1 -0.18", "10 -0.62", "13 0.36", "2 -0.65", "21 0.66", "22 0.72", "23 0.14", "24 -0.3", "25 0.13", "26 -0.02", "27 0.05", "29 -0.15", "3 -0.57", "30 0.08", "31 0.08", "32 0.31", "33 -0.15", "34 0.16", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 0.18", "41 0.28", "42 0.28", "5 -0.36", "57 0.37", "58 0.5", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.73", "8 -0.57", "9 0.33" } }, { 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 { 92, 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 { "17", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 2 3 21 anion", "3 8 9 25 cation", "5 8 9 23 24 25 rings", "6 10 26 28 29 32 34 rings", "6 11 12 13 14 16 18 rings", "6 11 12 13 15 17 19 rings", "6 11 14 15 16 17 20 rings", "6 12 14 15 18 19 20 rings", "6 27 30 31 35 36 37 rings", "6 28 32 33 38 39 40 rings" } } }, count { heavy-atom 42, 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 } } }