PC-Compounds ::= { { id { id cid 71123190 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 18, 19, 19, 19 }, aid2 { 14, 44, 17, 45, 4, 5, 20, 21, 8, 9, 22, 6, 23, 24, 7, 25, 26, 10, 12, 27, 28, 29, 30, 31, 32, 11, 33, 13, 34, 35, 36, 37, 38, 14, 15, 18, 17, 39, 17, 18, 19, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 6, lbottom 12, right 10, rtop 11, rbottom 33, parity any, type planar } }, 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 }, conformers { { x { { -3755, 10, -4 }, { -47594, 10, -4 }, { 29892, 10, -4 }, { 37789, 10, -4 }, { 37966, 10, -4 }, { 29856, 10, -4 }, { 17313, 10, -4 }, { 50179, 10, -4 }, { 29337, 10, -4 }, { 4778, 10, -4 }, { -815, 10, -3 }, { 19567, 10, -4 }, { -17202, 10, -4 }, { -14566, 10, -4 }, { -28314, 10, -4 }, { -34152, 10, -4 }, { -36789, 10, -4 }, { -23041, 10, -4 }, { -43113, 10, -4 }, { 26373, 10, -4 }, { 20946, 10, -4 }, { 41099, 10, -4 }, { 41273, 10, -4 }, { 46991, 10, -4 }, { 36056, 10, -4 }, { 27339, 10, -4 }, { 55193, 10, -4 }, { 57553, 10, -4 }, { 47568, 10, -4 }, { 35071, 10, -4 }, { 20507, 10, -4 }, { 2591, 10, -3 }, { 3681, 10, -4 }, { -682, 10, -3 }, { -13198, 10, -4 }, { 2908, 10, -3 }, { 20018, 10, -4 }, { 11994, 10, -4 }, { -30374, 10, -4 }, { -20963, 10, -4 }, { -4337, 10, -3 }, { -53275, 10, -4 }, { -39723, 10, -4 }, { -3491, 10, -4 }, { -47801, 10, -4 } }, y { { 91, 10, -3 }, { 116, 10, -3 }, { 6752, 10, -4 }, { 1907, 10, -3 }, { -6255, 10, -4 }, { -18042, 10, -4 }, { -20574, 10, -4 }, { 21023, 10, -4 }, { 31821, 10, -4 }, { -1972, 10, -3 }, { -22104, 10, -4 }, { -24312, 10, -4 }, { -10042, 10, -4 }, { 892, 10, -4 }, { -9898, 10, -4 }, { 12115, 10, -4 }, { 118, 10, -3 }, { 11968, 10, -4 }, { 24057, 10, -4 }, { 8441, 10, -4 }, { 5873, 10, -4 }, { 17337, 10, -4 }, { -8199, 10, -4 }, { -546, 10, -3 }, { -27089, 10, -4 }, { -16133, 10, -4 }, { 30451, 10, -4 }, { 13095, 10, -4 }, { 21319, 10, -4 }, { 40357, 10, -4 }, { 30645, 10, -4 }, { 3421, 10, -3 }, { -17095, 10, -4 }, { -25242, 10, -4 }, { -3056, 10, -3 }, { -29652, 10, -4 }, { -15356, 10, -4 }, { -31099, 10, -4 }, { -18404, 10, -4 }, { 2048, 10, -3 }, { 28561, 10, -4 }, { 21202, 10, -4 }, { 31766, 10, -4 }, { 9324, 10, -4 }, { -7219, 10, -4 } }, z { { 18178, 10, -4 }, { -15279, 10, -4 }, { -3837, 10, -4 }, { 964, 10, -4 }, { -3273, 10, -4 }, { -8788, 10, -4 }, { -723, 10, -4 }, { -781, 10, -3 }, { 849, 10, -4 }, { -5603, 10, -4 }, { 1694, 10, -4 }, { 137, 10, -2 }, { 1634, 10, -4 }, { 9885, 10, -4 }, { -6797, 10, -4 }, { 1273, 10, -4 }, { -6978, 10, -4 }, { 9705, 10, -4 }, { 1205, 10, -4 }, { -14097, 10, -4 }, { 2436, 10, -4 }, { 11282, 10, -4 }, { 6995, 10, -4 }, { -9418, 10, -4 }, { -8699, 10, -4 }, { -19295, 10, -4 }, { -5346, 10, -4 }, { -6257, 10, -4 }, { -18443, 10, -4 }, { 4612, 10, -4 }, { 7218, 10, -4 }, { -9276, 10, -4 }, { -16123, 10, -4 }, { 12085, 10, -4 }, { -3158, 10, -4 }, { 14784, 10, -4 }, { 19972, 10, -4 }, { 17691, 10, -4 }, { -13251, 10, -4 }, { 16145, 10, -4 }, { -8773, 10, -4 }, { 4121, 10, -4 }, { 8209, 10, -4 }, { 23048, 10, -4 }, { -20212, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043D40F600000017" }, { 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 { 33716, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30451, 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 { "10498660 4 18340208617240211460", "11370993 70 18268707397629664656", "11725454 13 17458891691640864487", "12596602 18 13552059670909645109", "12633257 1 18113888339397913986", "12892183 10 11242554227345654319", "13583140 156 17894913992740107651", "14250199 8 18272099240403152782", "14251764 30 7925371661761506512", "14251764 38 18337111280047461372", "14251764 75 18339096950602644384", "14468879 13 18189057658252699312", "14848178 96 18335420175244867356", "14931854 50 18272374191393418396", "17959699 21 18341049623233879533", "17980427 23 18055606487789920290", "18335252 114 17833545696487141957", "192875 21 18272367551679277450", "19930381 70 18339077223938854629", "20449540 30 18200603595564801651", "20621476 13 18410857681133305732", "21033648 29 16660641800463378655", "212916 134 15864066551331160351", "21860390 5 18272095942289932198", "21864079 5 18341055107754155243", "22749437 52 18339645658697063396", "23227448 37 18413392008121513431", "23559900 14 17773311236439254638", "3117164 225 7853310781740774551", "345986 75 16956176086747003714", "4028521 119 18270687605217620278", "474 4 18408884014399915466", "495365 180 16516236315537917099", "5048184 11 18338523040134802388", "5262128 65 17559136305839428070", "543358 83 18269277859190502608", "6328613 192 18189903192445319628", "9981440 41 18338230600280840898" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37927, 10, -2 }, { 964, 10, -2 }, { 342, 10, -2 }, { 119, 10, -2 }, { 1, 10, -2 }, { 91, 10, -2 }, { 21, 10, -2 }, { 705, 10, -2 }, { -301, 10, -2 }, { 288, 10, -2 }, { 2, 10, -1 }, { -4, 10, -1 }, { -23, 10, -2 }, { -6, 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 { 761101, 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 { 2253, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 23, 120, 2, 25, 163, 24, 157, 21, 12, 154, 149, 127, 86, 83, 3, 129, 41, 123, 138, 89, 53, 8, 161, 160, 165, 146, 5, 58, 155, 68, 38, 159, 156, 29, 71, 99, 101, 74, 82, 17, 20, 142, 10, 152, 93, 115, 54, 45, 167, 1, 110, 60, 98, 50, 11, 148, 43, 114, 97, 52, 6, 51, 140, 84, 70, 40, 61, 117, 119, 164, 31, 81, 63, 158, 91, 36, 26, 125, 137, 16, 130, 108, 69, 30, 42, 169, 9, 131, 27, 141, 77, 153, 35, 113, 46, 166, 88, 144, 80, 7, 66, 107, 76, 96, 87, 143, 13, 33, 147, 94, 4, 18, 139, 124, 19, 150, 64, 136, 162, 73, 75, 65, 22, 118, 44, 49, 37, 55, 135, 122, 15, 48, 145, 168, 132, 109, 134, 133, 104, 79, 78, 92, 62, 112, 126, 72, 151, 32, 28, 57, 116, 100, 14, 34, 67, 111, 56, 121, 90, 128, 47, 103, 59, 105, 95, 106, 85, 39, 102 } } } } }, 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 { "19", "1 -0.53", "10 -0.29", "11 0.28", "12 0.14", "13 -0.14", "14 0.08", "15 -0.15", "16 -0.14", "17 0.08", "18 -0.15", "19 0.14", "2 -0.53", "33 0.15", "39 0.15", "40 0.15", "44 0.45", "45 0.45", "6 0.14", "7 -0.28" } }, { 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 { 6, 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 { "6", "1 1 donor", "1 12 hydrophobe", "1 2 donor", "3 4 8 9 hydrophobe", "5 3 4 5 6 7 hydrophobe", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 97 } } }