PC-Compound ::= { id { id cid 19754319 }, 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 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 39 }, aid2 { 15, 23, 22, 38, 77, 38, 7, 8, 9, 18, 20, 26, 10, 40, 41, 11, 42, 43, 12, 44, 45, 13, 46, 47, 14, 48, 49, 15, 50, 51, 16, 52, 53, 17, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 19, 22, 21, 25, 21, 27, 64, 24, 28, 31, 28, 32, 33, 34, 30, 65, 29, 66, 67, 30, 38, 68, 35, 69, 35, 70, 36, 71, 37, 72, 73, 39, 74, 39, 75, 76 }, order { single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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, 74, 75, 76, 77 }, conformers { { x { { -28611, 10, -4 }, { 15516, 10, -4 }, { 85699, 10, -4 }, { 85453, 10, -4 }, { -51096, 10, -4 }, { 38054, 10, -4 }, { -52724, 10, -4 }, { -59176, 10, -4 }, { -54714, 10, -4 }, { -41074, 10, -4 }, { -52057, 10, -4 }, { -4855, 10, -3 }, { -42468, 10, -4 }, { -60236, 10, -4 }, { -33345, 10, -4 }, { -31094, 10, -4 }, { -53384, 10, -4 }, { 24363, 10, -4 }, { 21164, 10, -4 }, { 43573, 10, -4 }, { 33269, 10, -4 }, { 15343, 10, -4 }, { -16901, 10, -4 }, { 4861, 10, -4 }, { 7716, 10, -4 }, { 45734, 10, -4 }, { 57777, 10, -4 }, { -7141, 10, -4 }, { 65195, 10, -4 }, { 59106, 10, -4 }, { -14657, 10, -4 }, { 7105, 10, -4 }, { 2661, 10, -4 }, { -292, 10, -4 }, { -2653, 10, -4 }, { -10402, 10, -4 }, { -13354, 10, -4 }, { 7975, 10, -3 }, { -18409, 10, -4 }, { -528, 10, -2 }, { -62307, 10, -4 }, { -60808, 10, -4 }, { -69172, 10, -4 }, { -51366, 10, -4 }, { -65625, 10, -4 }, { -31596, 10, -4 }, { -40612, 10, -4 }, { -42264, 10, -4 }, { -50264, 10, -4 }, { -52303, 10, -4 }, { -51546, 10, -4 }, { -42562, 10, -4 }, { -52, 10, -1 }, { -61713, 10, -4 }, { -70164, 10, -4 }, { -29337, 10, -4 }, { -30258, 10, -4 }, { -21421, 10, -4 }, { -32263, 10, -4 }, { -30938, 10, -4 }, { -52085, 10, -4 }, { -59386, 10, -4 }, { -43525, 10, -4 }, { 34404, 10, -4 }, { 4068, 10, -3 }, { 62244, 10, -4 }, { -8603, 10, -4 }, { 65215, 10, -4 }, { -22197, 10, -4 }, { 1641, 10, -3 }, { 8736, 10, -4 }, { 3469, 10, -4 }, { -902, 10, -4 }, { -14352, 10, -4 }, { -19558, 10, -4 }, { -28573, 10, -4 }, { 95485, 10, -4 } }, y { { -28645, 10, -4 }, { -9008, 10, -4 }, { -3126, 10, -4 }, { 5965, 10, -4 }, { -3089, 10, -4 }, { -41, 10, -4 }, { -1264, 10, -4 }, { 6699, 10, -4 }, { -16663, 10, -4 }, { -7686, 10, -4 }, { 2021, 10, -3 }, { -20109, 10, -4 }, { -5707, 10, -4 }, { 30536, 10, -4 }, { -19435, 10, -4 }, { -12377, 10, -4 }, { 44108, 10, -4 }, { 1394, 10, -4 }, { 12246, 10, -4 }, { 9996, 10, -4 }, { 17681, 10, -4 }, { -7233, 10, -4 }, { -2559, 10, -3 }, { -15101, 10, -4 }, { 16706, 10, -4 }, { -9635, 10, -4 }, { 10327, 10, -4 }, { -18228, 10, -4 }, { 1047, 10, -4 }, { -9323, 10, -4 }, { -29824, 10, -4 }, { -19338, 10, -4 }, { 17089, 10, -4 }, { 20655, 10, -4 }, { -26698, 10, -4 }, { 21417, 10, -4 }, { 24984, 10, -4 }, { 1695, 10, -4 }, { 25365, 10, -4 }, { 9346, 10, -4 }, { -5368, 10, -4 }, { 3679, 10, -4 }, { 7699, 10, -4 }, { -24175, 10, -4 }, { -1783, 10, -3 }, { -3345, 10, -4 }, { -1844, 10, -3 }, { 19032, 10, -4 }, { 24094, 10, -4 }, { -13765, 10, -4 }, { -30374, 10, -4 }, { 4999, 10, -4 }, { -9881, 10, -4 }, { 27135, 10, -4 }, { 31593, 10, -4 }, { -2238, 10, -3 }, { -9116, 10, -4 }, { -823, 10, -3 }, { -10791, 10, -4 }, { -23165, 10, -4 }, { 47961, 10, -4 }, { 51326, 10, -4 }, { 43469, 10, -4 }, { 26269, 10, -4 }, { -17184, 10, -4 }, { 18121, 10, -4 }, { -1503, 10, -3 }, { -16798, 10, -4 }, { -356, 10, -2 }, { -17172, 10, -4 }, { 14008, 10, -4 }, { 20534, 10, -4 }, { -30019, 10, -4 }, { 21685, 10, -4 }, { 28113, 10, -4 }, { 28741, 10, -4 }, { -2862, 10, -4 } }, z { { -10228, 10, -4 }, { -23885, 10, -4 }, { -11273, 10, -4 }, { 9711, 10, -4 }, { -3082, 10, -4 }, { -4512, 10, -4 }, { 11352, 10, -4 }, { -10378, 10, -4 }, { -6981, 10, -4 }, { 18862, 10, -4 }, { -10782, 10, -4 }, { -20501, 10, -4 }, { 3396, 10, -3 }, { -18549, 10, -4 }, { -20045, 10, -4 }, { 41531, 10, -4 }, { -18696, 10, -4 }, { -4447, 10, -4 }, { 3421, 10, -4 }, { 3385, 10, -4 }, { 8367, 10, -4 }, { -11551, 10, -4 }, { -4005, 10, -4 }, { -434, 10, -3 }, { 5766, 10, -4 }, { -11109, 10, -4 }, { 4671, 10, -4 }, { -10723, 10, -4 }, { -1711, 10, -4 }, { -9894, 10, -4 }, { 9095, 10, -4 }, { 876, 10, -3 }, { 18762, 10, -4 }, { -4952, 10, -4 }, { 15477, 10, -4 }, { 21039, 10, -4 }, { -2673, 10, -4 }, { -163, 10, -4 }, { 10323, 10, -4 }, { 1408, 10, -3 }, { 14811, 10, -4 }, { -20778, 10, -4 }, { -5937, 10, -4 }, { 242, 10, -4 }, { -7502, 10, -4 }, { 15459, 10, -4 }, { 16949, 10, -4 }, { -15581, 10, -4 }, { -707, 10, -4 }, { -28586, 10, -4 }, { -22977, 10, -4 }, { 36316, 10, -4 }, { 37409, 10, -4 }, { -28865, 10, -4 }, { -14022, 10, -4 }, { -29814, 10, -4 }, { -17954, 10, -4 }, { 38517, 10, -4 }, { 52297, 10, -4 }, { 39686, 10, -4 }, { -8532, 10, -4 }, { -24324, 10, -4 }, { -23411, 10, -4 }, { 14851, 10, -4 }, { -17005, 10, -4 }, { 10763, 10, -4 }, { -21, 10, -1 }, { -14817, 10, -4 }, { 1437, 10, -3 }, { 13932, 10, -4 }, { 27239, 10, -4 }, { -15156, 10, -4 }, { 25668, 10, -4 }, { 31152, 10, -4 }, { -11016, 10, -4 }, { 12109, 10, -4 }, { -10627, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "012D6D4F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 946941, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66126, 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 { "12104220 1 17275109418211567456", "12156800 1 18056163982886605659", "12422481 6 17986418700636093474", "12539745 222 16588317128189873907", "13811026 1 18130216159578390350", "14705955 166 17603882074742185633", "14856354 85 16153428380593011779", "15183329 4 18201998854551627126", "15297060 5 16845301514769883363", "15444296 121 17603871108746699541", "16067689 68 14475842849752195014", "16992727 255 18409164381286003476", "24893992 56 18262510525038235871", "508706 21 18337380648128218447", "57527295 17 18268404945975029142", "6009941 240 17458063780786197835", "7226269 152 18413108376638651246" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76916, 10, -2 }, { 182, 10, -1 }, { 385, 10, -2 }, { 269, 10, -2 }, { 2913, 10, -2 }, { 168, 10, -2 }, { 226, 10, -2 }, { 496, 10, -2 }, { -511, 10, -2 }, { -695, 10, -2 }, { -97, 10, -2 }, { -448, 10, -2 }, { -78, 10, -2 }, { 261, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1641326, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4296, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 24, 54, 47, 45, 42, 55, 58, 60, 46, 2, 56, 65, 44, 34, 32, 66, 64, 35, 50, 59, 43, 51, 21, 17, 52, 10, 63, 18, 30, 62, 12, 13, 19, 6, 11, 37, 16, 38, 31, 15, 26, 20, 7, 53, 28, 49, 9, 22, 29, 33, 27, 41, 25, 4, 40, 14, 39, 3, 23, 5, 8, 36, 61, 67, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "46", "1 -0.36", "15 0.28", "18 -0.24", "19 -0.05", "2 -0.57", "20 -0.2", "21 -0.15", "22 0.57", "23 0.08", "24 0.09", "25 0.05", "26 -0.18", "27 -0.11", "28 -0.15", "29 0.01", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.71", "39 -0.15", "4 -0.57", "5 -0.81", "6 0.33", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.27", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.5", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 1 acceptor", "1 16 hydrophobe", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "3 3 4 38 anion", "5 6 18 19 20 21 rings", "6 23 24 28 31 32 35 rings", "6 25 33 34 36 37 39 rings", "6 6 20 26 27 29 30 rings" } } }, count { heavy-atom 39, 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 1 } }