PC-Compounds ::= { { id { id cid 60194063 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 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, 13, 13, 14, 14, 14, 16, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 18, 22, 55, 23, 29, 32, 10, 11, 23, 12, 14, 18, 15, 21, 25, 27, 30, 31, 10, 11, 12, 13, 33, 34, 35, 36, 37, 38, 15, 17, 15, 22, 39, 18, 19, 20, 40, 21, 24, 20, 41, 42, 43, 44, 26, 45, 46, 27, 28, 47, 48, 49, 50, 29, 51, 52, 53, 29, 54, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { double, 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 22, bottom 15, below 39, parity counterclockwise, 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 }, conformers { { x { { -33806, 10, -4 }, { -48785, 10, -4 }, { 28646, 10, -4 }, { 27842, 10, -4 }, { 15182, 10, -4 }, { -26249, 10, -4 }, { -12814, 10, -4 }, { 50169, 10, -4 }, { -178, 10, -3 }, { 2812, 10, -4 }, { 10843, 10, -4 }, { -14699, 10, -4 }, { -251, 10, -3 }, { -28174, 10, -4 }, { -14831, 10, -4 }, { -46505, 10, -4 }, { 7443, 10, -4 }, { -34995, 10, -4 }, { -52504, 10, -4 }, { -44419, 10, -4 }, { 653, 10, -4 }, { -34896, 10, -4 }, { 26798, 10, -4 }, { 21448, 10, -4 }, { -23196, 10, -4 }, { 722, 10, -3 }, { 37515, 10, -4 }, { 28123, 10, -4 }, { 21101, 10, -4 }, { 53219, 10, -4 }, { 61058, 10, -4 }, { 20089, 10, -4 }, { -2761, 10, -4 }, { 4259, 10, -4 }, { 17438, 10, -4 }, { 9218, 10, -4 }, { -15421, 10, -4 }, { -1495, 10, -3 }, { -34528, 10, -4 }, { -53695, 10, -4 }, { -6323, 10, -3 }, { -48196, 10, -4 }, { -34637, 10, -4 }, { -49693, 10, -4 }, { -33632, 10, -4 }, { -31082, 10, -4 }, { 27178, 10, -4 }, { -23445, 10, -4 }, { -32889, 10, -4 }, { -20878, 10, -4 }, { 1288, 10, -4 }, { 36165, 10, -4 }, { 36628, 10, -4 }, { 38927, 10, -4 }, { -52886, 10, -4 }, { 45615, 10, -4 }, { 627, 10, -2 }, { 54014, 10, -4 }, { 59181, 10, -4 }, { 62277, 10, -4 }, { 7054, 10, -3 }, { 27043, 10, -4 }, { 15095, 10, -4 }, { 13093, 10, -4 } }, y { { 32038, 10, -4 }, { -5435, 10, -4 }, { 31388, 10, -4 }, { -49391, 10, -4 }, { 21749, 10, -4 }, { 11039, 10, -4 }, { -2353, 10, -3 }, { 27695, 10, -4 }, { 11341, 10, -4 }, { 1891, 10, -3 }, { 16652, 10, -4 }, { 1667, 10, -3 }, { -4098, 10, -4 }, { -3732, 10, -4 }, { -10185, 10, -4 }, { 13807, 10, -4 }, { -13826, 10, -4 }, { 19813, 10, -4 }, { 21336, 10, -4 }, { 895, 10, -3 }, { -26031, 10, -4 }, { -7845, 10, -4 }, { 27471, 10, -4 }, { -13805, 10, -4 }, { -33575, 10, -4 }, { -38129, 10, -4 }, { 28631, 10, -4 }, { -25838, 10, -4 }, { -37812, 10, -4 }, { 13779, 10, -4 }, { 33287, 10, -4 }, { -61323, 10, -4 }, { 2799, 10, -3 }, { 1291, 10, -3 }, { 9148, 10, -4 }, { 24678, 10, -4 }, { 13564, 10, -4 }, { 27619, 10, -4 }, { -6657, 10, -4 }, { 8508, 10, -4 }, { 20707, 10, -4 }, { 3079, 10, -3 }, { 10146, 10, -4 }, { 1, 10, -4 }, { -18487, 10, -4 }, { -2239, 10, -4 }, { -4619, 10, -4 }, { -3918, 10, -3 }, { -28963, 10, -4 }, { -40224, 10, -4 }, { -47155, 10, -4 }, { 38509, 10, -4 }, { 2112, 10, -3 }, { -25737, 10, -4 }, { -808, 10, -3 }, { 9559, 10, -4 }, { 13238, 10, -4 }, { 7351, 10, -4 }, { 4386, 10, -3 }, { 2795, 10, -3 }, { 32856, 10, -4 }, { -69541, 10, -4 }, { -6363, 10, -3 }, { -60957, 10, -4 } }, z { { 1503, 10, -4 }, { -1779, 10, -3 }, { 15514, 10, -4 }, { 6244, 10, -4 }, { -396, 10, -4 }, { -5279, 10, -4 }, { -1998, 10, -4 }, { 46, 10, -3 }, { -6093, 10, -4 }, { 6616, 10, -4 }, { -13252, 10, -4 }, { -12564, 10, -4 }, { -4106, 10, -4 }, { -5868, 10, -4 }, { -4159, 10, -4 }, { 8718, 10, -4 }, { -1496, 10, -4 }, { 1303, 10, -4 }, { 2023, 10, -3 }, { 22761, 10, -4 }, { -318, 10, -4 }, { -18955, 10, -4 }, { 4002, 10, -4 }, { 154, 10, -4 }, { -943, 10, -4 }, { 2247, 10, -4 }, { -6503, 10, -4 }, { 2729, 10, -4 }, { 3733, 10, -4 }, { 3988, 10, -4 }, { -764, 10, -3 }, { 7158, 10, -4 }, { 9111, 10, -4 }, { 15648, 10, -4 }, { -17669, 10, -4 }, { -20524, 10, -4 }, { -23049, 10, -4 }, { -12407, 10, -4 }, { 2535, 10, -4 }, { 257, 10, -3 }, { 21628, 10, -4 }, { 23287, 10, -4 }, { 27258, 10, -4 }, { 25826, 10, -4 }, { -21136, 10, -4 }, { -27549, 10, -4 }, { -538, 10, -4 }, { -10321, 10, -4 }, { 988, 10, -4 }, { 7419, 10, -4 }, { 2954, 10, -4 }, { -11087, 10, -4 }, { -14408, 10, -4 }, { 3956, 10, -4 }, { -262, 10, -2 }, { 10643, 10, -4 }, { 9461, 10, -4 }, { -4857, 10, -4 }, { -9821, 10, -4 }, { -17135, 10, -4 }, { -2167, 10, -4 }, { 9164, 10, -4 }, { -2314, 10, -4 }, { 15579, 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 "03967D0F00000001" }, { 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 { 91551, 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 { 56006, 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 { "10190108 129 18121523477291201835", "1100329 8 18339925909760900062", "11007060 377 17984143927190645480", "11135609 187 18336531820250369133", "12422481 6 18114175320391283984", "12788726 201 17472719381605051740", "13140716 1 18409736183187847474", "133893 2 18264468638533335205", "13540713 4 17896324602457000309", "13540713 5 18201711809513529877", "13782708 43 12396836949493288528", "138480 1 18049433748033599654", "14028597 1 17917161506674178512", "14114211 68 17900015710040347742", "14363568 33 18192723236867455906", "14400156 96 18262819367420300217", "14790565 3 18410014368678629708", "14866123 147 18267307723579833570", "14955137 171 17979651030557946463", "15042514 8 17182216358306678150", "15230672 131 18335707178952309356", "15439362 3 18263351517255426373", "15927050 60 18413114969440104030", "16067690 210 16271927069433972008", "19591789 44 18337102497107918150", "19611394 137 17898585180883243426", "21120745 212 16823080701840636820", "21133665 82 18341336699971791796", "21796203 349 17763214373963993299", "25147074 1 18059284393171612269", "283562 15 17981881149481852831", "350125 39 18266178520648091235", "3680242 22 18336257960825141496", "5265222 85 18191886693878091636", "79837 15 18121781892066169690", "9981440 41 18263916803559741163" } }, { urn { label "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 }, { 1014, 10, -2 }, { 708, 10, -2 }, { 143, 10, -2 }, { 121, 10, -2 }, { 1001, 10, -2 }, { -17, 10, -2 }, { -1114, 10, -2 }, { -193, 10, -2 }, { 879, 10, -2 }, { -183, 10, -2 }, { -199, 10, -2 }, { -64, 10, -2 }, { -227, 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 { 1325262, 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 { 3427, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 12, 31, 9, 19, 17, 21, 32, 28, 16, 22, 20, 14, 26, 8, 18, 13, 29, 2, 15, 6, 23, 11, 3, 10, 5, 24, 27, 7, 30, 4 } } } } }, 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 { "40", "1 -0.57", "10 0.22", "11 0.22", "12 0.3", "13 -0.16", "14 0.48", "15 -0.33", "16 -0.1", "18 0.63", "19 -0.2", "2 -0.68", "20 -0.2", "21 -0.15", "22 0.28", "23 0.57", "24 -0.15", "25 0.26", "26 -0.15", "27 0.33", "28 -0.15", "29 0.08", "3 -0.57", "30 0.27", "31 0.27", "32 0.28", "4 -0.36", "40 0.1", "41 0.1", "42 0.1", "43 0.1", "44 0.1", "47 0.15", "5 -0.51", "51 0.15", "54 0.15", "55 0.4", "6 -0.66", "7 0.05", "8 -0.81", "9 0.16" } }, { 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 { 88, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 8 cation", "4 5 9 10 11 rings", "5 7 13 15 17 21 rings", "6 17 21 24 26 28 29 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 32, 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 } } }