PC-Compounds ::= { { id { id cid 72676148 }, 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 }, element { 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 20, 52, 21, 23, 27, 31, 10, 14, 21, 16, 17, 23, 15, 19, 44, 23, 29, 53, 10, 11, 12, 13, 33, 34, 15, 18, 16, 35, 36, 17, 37, 38, 15, 20, 39, 40, 41, 42, 43, 19, 22, 24, 45, 46, 25, 26, 47, 27, 48, 28, 49, 50, 27, 51, 54, 55, 56, 30, 57, 58, 32, 59, 60, 61, 62, 63, 64, 65, 66 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 15, bottom 20, below 39, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -49898, 10, -4 }, { -15004, 10, -4 }, { 44914, 10, -4 }, { -12364, 10, -4 }, { -20561, 10, -4 }, { 28155, 10, -4 }, { -29546, 10, -4 }, { 5, 10, 0 }, { 313, 10, -4 }, { -749, 10, -3 }, { -957, 10, -3 }, { 6487, 10, -4 }, { 11657, 10, -4 }, { -30486, 10, -4 }, { -23249, 10, -4 }, { 18182, 10, -4 }, { 22914, 10, -4 }, { -7594, 10, -4 }, { -2026, 10, -3 }, { -37715, 10, -4 }, { -23074, 10, -4 }, { 364, 10, -3 }, { 41269, 10, -4 }, { -22194, 10, -4 }, { -36532, 10, -4 }, { 1859, 10, -4 }, { -10882, 10, -4 }, { -37754, 10, -4 }, { 638, 10, -2 }, { 65652, 10, -4 }, { -25678, 10, -4 }, { 61011, 10, -4 }, { -967, 10, -3 }, { -1491, 10, -4 }, { -1171, 10, -4 }, { 10198, 10, -4 }, { 16131, 10, -4 }, { 7585, 10, -4 }, { -37832, 10, -4 }, { 2258, 10, -3 }, { 14863, 10, -4 }, { 19293, 10, -4 }, { 30493, 10, -4 }, { -39562, 10, -4 }, { -4015, 10, -3 }, { -31775, 10, -4 }, { 13703, 10, -4 }, { -32369, 10, -4 }, { -44467, 10, -4 }, { -37513, 10, -4 }, { 10585, 10, -4 }, { -54364, 10, -4 }, { 46986, 10, -4 }, { -47525, 10, -4 }, { -3008, 10, -3 }, { -36836, 10, -4 }, { 6957, 10, -3 }, { 67475, 10, -4 }, { 60123, 10, -4 }, { 76254, 10, -4 }, { -24987, 10, -4 }, { -3157, 10, -3 }, { -30556, 10, -4 }, { 66207, 10, -4 }, { 50238, 10, -4 }, { 63122, 10, -4 } }, y { { 5408, 10, -4 }, { 43775, 10, -4 }, { 15323, 10, -4 }, { -58518, 10, -4 }, { 2242, 10, -3 }, { 16449, 10, -4 }, { -13532, 10, -4 }, { 9273, 10, -4 }, { 7939, 10, -4 }, { 2044, 10, -3 }, { -358, 10, -3 }, { 1108, 10, -3 }, { 4613, 10, -4 }, { 11483, 10, -4 }, { -1509, 10, -4 }, { 20936, 10, -4 }, { 14959, 10, -4 }, { -17567, 10, -4 }, { -235, 10, -2 }, { 12549, 10, -4 }, { 34473, 10, -4 }, { -25857, 10, -4 }, { 1381, 10, -3 }, { -37196, 10, -4 }, { 35854, 10, -4 }, { -39568, 10, -4 }, { -45146, 10, -4 }, { 49491, 10, -4 }, { 6066, 10, -4 }, { -8516, 10, -4 }, { -63628, 10, -4 }, { -18224, 10, -4 }, { 19178, 10, -4 }, { 29543, 10, -4 }, { 14903, 10, -4 }, { 1767, 10, -4 }, { -5103, 10, -4 }, { 3729, 10, -4 }, { 12032, 10, -4 }, { 21887, 10, -4 }, { 30942, 10, -4 }, { 24787, 10, -4 }, { 12042, 10, -4 }, { -14888, 10, -4 }, { 22979, 10, -4 }, { 8497, 10, -4 }, { -21785, 10, -4 }, { -40902, 10, -4 }, { 34541, 10, -4 }, { 28192, 10, -4 }, { -4585, 10, -3 }, { 6255, 10, -4 }, { 7708, 10, -4 }, { 50541, 10, -4 }, { 51082, 10, -4 }, { 57486, 10, -4 }, { 8272, 10, -4 }, { 12615, 10, -4 }, { -10572, 10, -4 }, { -10314, 10, -4 }, { -74408, 10, -4 }, { -59409, 10, -4 }, { -62323, 10, -4 }, { -16375, 10, -4 }, { -17422, 10, -4 }, { -28518, 10, -4 } }, z { { 16737, 10, -4 }, { -4782, 10, -4 }, { -1588, 10, -3 }, { -6841, 10, -4 }, { 2612, 10, -4 }, { 105, 10, -4 }, { 1277, 10, -4 }, { 5642, 10, -4 }, { 3755, 10, -4 }, { 9206, 10, -4 }, { 2422, 10, -4 }, { -1018, 10, -3 }, { 13879, 10, -4 }, { 4207, 10, -4 }, { 2798, 10, -4 }, { -9614, 10, -4 }, { 13737, 10, -4 }, { -12, 10, -3 }, { -572, 10, -4 }, { 17631, 10, -4 }, { -4018, 10, -4 }, { -2277, 10, -4 }, { -4171, 10, -4 }, { -2753, 10, -4 }, { -10693, 10, -4 }, { -4481, 10, -4 }, { -4667, 10, -4 }, { -17037, 10, -4 }, { 2757, 10, -4 }, { -1267, 10, -4 }, { -6913, 10, -4 }, { 9498, 10, -4 }, { 19896, 10, -4 }, { 842, 10, -3 }, { -17043, 10, -4 }, { -14671, 10, -4 }, { 11581, 10, -4 }, { 24032, 10, -4 }, { -3887, 10, -4 }, { -19593, 10, -4 }, { -6651, 10, -4 }, { 16952, 10, -4 }, { 20987, 10, -4 }, { 121, 10, -3 }, { 19922, 10, -4 }, { 25898, 10, -4 }, { -236, 10, -3 }, { -2915, 10, -4 }, { -3271, 10, -4 }, { -1845, 10, -3 }, { -6095, 10, -4 }, { 25332, 10, -4 }, { 1515, 10, -3 }, { -21865, 10, -4 }, { -24692, 10, -4 }, { -9604, 10, -4 }, { 11803, 10, -4 }, { -5217, 10, -4 }, { -1051, 10, -3 }, { -3383, 10, -4 }, { -8704, 10, -4 }, { -15127, 10, -4 }, { 2807, 10, -4 }, { 18954, 10, -4 }, { 11258, 10, -4 }, { 6432, 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 "0454F33400000001" }, { 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 { 726003, 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 { 71222, 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 { "10165383 225 18271537407547800753", "10290309 65 18196662791615616198", "10483366 6 18339343263488445151", "11763715 3 17828784059218895340", "12160290 23 17914875738137676003", "13140716 1 18198360493671989619", "13540713 4 17683538234578826681", "13642711 20 17763461712651340550", "13757389 114 18123497087387981957", "14028597 1 17416417458839109193", "14866123 147 18271251641629781115", "15042514 8 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61514, 10, -2 }, { 106, 10, -1 }, { 812, 10, -2 }, { 13, 10, -1 }, { 215, 10, -1 }, { 1212, 10, -2 }, { -16, 10, -2 }, { -594, 10, -2 }, { -105, 10, -2 }, { -106, 10, -1 }, { 412, 10, -2 }, { -61, 10, -2 }, { -91, 10, -2 }, { 24, 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 { 1304627, 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 { 3415, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 16, 6, 35, 30, 24, 23, 5, 11, 17, 31, 26, 14, 27, 19, 28, 32, 21, 8, 33, 18, 29, 25, 9, 15, 10, 22, 34, 20, 7, 3, 4, 12, 13, 2 } } } } }, 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 { "32", "1 -0.68", "10 0.3", "11 -0.18", "14 0.48", "15 -0.33", "16 0.3", "17 0.3", "19 -0.15", "2 -0.57", "20 0.28", "21 0.57", "22 -0.15", "23 0.69", "24 -0.15", "25 0.06", "26 -0.15", "27 0.08", "29 0.3", "3 -0.57", "31 0.28", "4 -0.36", "44 0.27", "47 0.15", "48 0.15", "5 -0.66", "51 0.15", "52 0.4", "53 0.37", "6 -0.66", "7 0.03", "8 -0.73", "9 0.18" } }, { 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 { 96, 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 28 hydrophobe", "1 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "5 7 11 15 18 19 rings", "6 18 19 22 24 26 27 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 16 17 rings" } } }, count { heavy-atom 32, 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 } } }