PC-Compounds ::= { { id { id cid 60193799 }, 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, 74, 75, 76, 77, 78, 79, 80 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39 }, aid2 { 22, 69, 21, 24, 35, 36, 37, 38, 34, 39, 11, 16, 21, 17, 18, 24, 15, 20, 27, 11, 12, 13, 14, 40, 41, 15, 19, 17, 42, 43, 18, 44, 45, 16, 22, 46, 47, 48, 49, 50, 20, 25, 28, 23, 51, 52, 29, 30, 53, 26, 33, 54, 31, 32, 55, 56, 57, 58, 34, 59, 35, 60, 61, 36, 62, 63, 37, 64, 65, 38, 66, 67, 34, 68, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, order { single, single, double, double, single, 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, single, single, 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, 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 } }, stereo { tetrahedral { center 16, above 7, top 15, bottom 22, below 46, parity clockwise, 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, 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, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 46032, 10, -4 }, { 17437, 10, -4 }, { -49579, 10, -4 }, { 366, 10, -2 }, { -72021, 10, -4 }, { 3338, 10, -4 }, { 21139, 10, -4 }, { -27763, 10, -4 }, { 25949, 10, -4 }, { -1067, 10, -4 }, { 8458, 10, -4 }, { 734, 10, -3 }, { -11991, 10, -4 }, { -7866, 10, -4 }, { 21156, 10, -4 }, { 29879, 10, -4 }, { -21859, 10, -4 }, { -18096, 10, -4 }, { 3642, 10, -4 }, { 15505, 10, -4 }, { 24467, 10, -4 }, { 38178, 10, -4 }, { 37395, 10, -4 }, { -41634, 10, -4 }, { -8567, 10, -4 }, { -46938, 10, -4 }, { 39903, 10, -4 }, { 15745, 10, -4 }, { 43597, 10, -4 }, { 35175, 10, -4 }, { -47897, 10, -4 }, { -60397, 10, -4 }, { -8484, 10, -4 }, { 3511, 10, -4 }, { 36923, 10, -4 }, { 2892, 10, -3 }, { -60172, 10, -4 }, { -71922, 10, -4 }, { 15963, 10, -4 }, { 3473, 10, -4 }, { 11213, 10, -4 }, { -17803, 10, -4 }, { -7393, 10, -4 }, { -335, 10, -4 }, { -13078, 10, -4 }, { 36534, 10, -4 }, { -16948, 10, -4 }, { -29641, 10, -4 }, { -22664, 10, -4 }, { -13248, 10, -4 }, { 44905, 10, -4 }, { 31846, 10, -4 }, { 44838, 10, -4 }, { -18098, 10, -4 }, { -40401, 10, -4 }, { 43461, 10, -4 }, { 45833, 10, -4 }, { 40841, 10, -4 }, { 25343, 10, -4 }, { 43378, 10, -4 }, { 54156, 10, -4 }, { 44962, 10, -4 }, { 28986, 10, -4 }, { -3889, 10, -3 }, { -48728, 10, -4 }, { -62306, 10, -4 }, { -60203, 10, -4 }, { -17948, 10, -4 }, { 51198, 10, -4 }, { 42765, 10, -4 }, { 26802, 10, -4 }, { 18574, 10, -4 }, { 28721, 10, -4 }, { -59341, 10, -4 }, { -61207, 10, -4 }, { -81408, 10, -4 }, { -71794, 10, -4 }, { 13948, 10, -4 }, { 21673, 10, -4 }, { 21648, 10, -4 } }, y { { -10484, 10, -4 }, { -35124, 10, -4 }, { -9092, 10, -4 }, { -45967, 10, -4 }, { -5816, 10, -4 }, { 6499, 10, -3 }, { -12475, 10, -4 }, { -12516, 10, -4 }, { 23611, 10, -4 }, { -147, 10, -4 }, { -10843, 10, -4 }, { 11992, 10, -4 }, { 3442, 10, -4 }, { -5867, 10, -4 }, { 1137, 10, -3 }, { -493, 10, -4 }, { -7976, 10, -4 }, { -16864, 10, -4 }, { 25194, 10, -4 }, { 32226, 10, -4 }, { -25062, 10, -4 }, { 1148, 10, -4 }, { -2607, 10, -3 }, { -12808, 10, -4 }, { 31925, 10, -4 }, { -17994, 10, -4 }, { 26983, 10, -4 }, { 45577, 10, -4 }, { -39949, 10, -4 }, { -22533, 10, -4 }, { -6628, 10, -4 }, { -24973, 10, -4 }, { 45272, 10, -4 }, { 51998, 10, -4 }, { -50352, 10, -4 }, { -34056, 10, -4 }, { 2111, 10, -4 }, { -15078, 10, -4 }, { 71329, 10, -4 }, { -20516, 10, -4 }, { -7811, 10, -4 }, { 12078, 10, -4 }, { 6433, 10, -4 }, { -9671, 10, -4 }, { 2245, 10, -4 }, { -1574, 10, -4 }, { -1658, 10, -3 }, { -4614, 10, -4 }, { -19499, 10, -4 }, { -25928, 10, -4 }, { 9749, 10, -4 }, { 2393, 10, -4 }, { -19281, 10, -4 }, { 26909, 10, -4 }, { -25898, 10, -4 }, { 32036, 10, -4 }, { 1805, 10, -3 }, { 33571, 10, -4 }, { 50335, 10, -4 }, { -43269, 10, -4 }, { -39269, 10, -4 }, { -20319, 10, -4 }, { -13566, 10, -4 }, { -393, 10, -4 }, { -11118, 10, -4 }, { -3114, 10, -3 }, { -31731, 10, -4 }, { 50352, 10, -4 }, { -9289, 10, -4 }, { -59613, 10, -4 }, { -5296, 10, -3 }, { -35907, 10, -4 }, { -31618, 10, -4 }, { 79, 10, -2 }, { 9265, 10, -4 }, { -20547, 10, -4 }, { -9607, 10, -4 }, { 81603, 10, -4 }, { 66554, 10, -4 }, { 71976, 10, -4 } }, z { { 2218, 10, -3 }, { 4715, 10, -4 }, { 17038, 10, -4 }, { -25007, 10, -4 }, { -12193, 10, -4 }, { -11204, 10, -4 }, { 8564, 10, -4 }, { 9806, 10, -4 }, { 1496, 10, -4 }, { 9512, 10, -4 }, { 15958, 10, -4 }, { 5748, 10, -4 }, { 19954, 10, -4 }, { -3235, 10, -4 }, { 5194, 10, -4 }, { 7724, 10, -4 }, { 22399, 10, -4 }, { -328, 10, -4 }, { 1497, 10, -4 }, { -888, 10, -4 }, { 3465, 10, -4 }, { 20454, 10, -4 }, { -4095, 10, -4 }, { 8363, 10, -4 }, { -781, 10, -4 }, { -4686, 10, -4 }, { -474, 10, -4 }, { -5104, 10, -4 }, { -2505, 10, -4 }, { -18798, 10, -4 }, { -14859, 10, -4 }, { -2737, 10, -4 }, { -501, 10, -3 }, { -7092, 10, -4 }, { -11442, 10, -4 }, { -26578, 10, -4 }, { -12542, 10, -4 }, { -1352, 10, -4 }, { -1316, 10, -3 }, { 16985, 10, -4 }, { 26142, 10, -4 }, { 16584, 10, -4 }, { 29458, 10, -4 }, { -10253, 10, -4 }, { -85, 10, -2 }, { -846, 10, -4 }, { 27071, 10, -4 }, { 29327, 10, -4 }, { -9849, 10, -4 }, { 3447, 10, -4 }, { 19934, 10, -4 }, { 29306, 10, -4 }, { 5, 10, -3 }, { 583, 10, -4 }, { -844, 10, -3 }, { 8538, 10, -4 }, { -2458, 10, -4 }, { -9146, 10, -4 }, { -6632, 10, -4 }, { 7939, 10, -4 }, { -5444, 10, -4 }, { -23247, 10, -4 }, { -19953, 10, -4 }, { -14855, 10, -4 }, { -2484, 10, -3 }, { -1162, 10, -3 }, { 5892, 10, -4 }, { -6699, 10, -4 }, { 30329, 10, -4 }, { -11155, 10, -4 }, { -8208, 10, -4 }, { -23465, 10, -4 }, { -3725, 10, -3 }, { -3272, 10, -4 }, { -20765, 10, -4 }, { -1658, 10, -4 }, { 8121, 10, -4 }, { -16369, 10, -4 }, { -21195, 10, -4 }, { -3819, 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 "03967C0700000001" }, { 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 { 1112745, 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 { 71228, 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 { "10258939 38 18267291063798033530", "10556698 54 17465054382191578429", "10815517 723 17982461386837585265", "11093857 51 18126005116149582800", "11297010 23 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451 18343023268413474903", "3103668 31 17903357005565677629", "3388396 114 18048073785531138638", "376196 1 17683518803365363193", "4017518 198 17913782880226806940", "4066623 53 18260546671719217206", "4144715 1 18334296496753949459", "4353968 344 18194420901072056182", "46194498 28 18263071271356611231", "5081480 168 18261972786093650007", "5223283 242 18337954485834381967", "6679774 75 8847855371423662633", "6695519 79 17334793353721092739", "70251023 43 18340771429428158098" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75244, 10, -2 }, { 121, 10, -1 }, { 903, 10, -2 }, { 2, 10, 0 }, { 2637, 10, -2 }, { 1422, 10, -2 }, { 1, 10, -2 }, { -1298, 10, -2 }, { 278, 10, -2 }, { -1238, 10, -2 }, { 668, 10, -2 }, { -94, 10, -2 }, { -145, 10, -2 }, { 171, 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 { 1624613, 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 { 4074, 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 { 1, 11, 26, 17, 18, 27, 2, 21, 16, 23, 15, 25, 3, 5, 8, 4, 14, 29, 13, 24, 22, 20, 19, 28, 10, 12, 9, 7, 6 } } } } }, 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 { "36", "1 -0.68", "10 0.18", "11 0.3", "12 -0.18", "15 -0.33", "16 0.48", "17 0.3", "18 0.3", "2 -0.57", "20 -0.15", "21 0.57", "22 0.28", "23 0.06", "24 0.57", "25 -0.15", "26 0.06", "27 0.26", "28 -0.15", "3 -0.57", "33 -0.15", "34 0.08", "35 0.28", "36 0.28", "37 0.28", "38 0.28", "39 0.28", "4 -0.56", "5 -0.56", "54 0.15", "59 0.15", "6 -0.36", "68 0.15", "69 0.4", "7 -0.66", "8 -0.66", "9 0.05" } }, { 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 { 1, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 cation", "5 9 12 15 19 20 rings", "6 19 20 25 28 33 34 rings", "6 4 23 29 30 35 36 rings", "6 5 26 31 32 37 38 rings", "6 7 10 11 12 15 16 rings", "6 8 10 13 14 17 18 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }