PC-Compounds ::= { { id { id cid 4893183 }, 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 }, element { s, 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 12, 16, 14, 20, 27, 22, 29, 24, 28, 11, 12, 14, 11, 16, 17, 21, 10, 13, 15, 36, 14, 37, 38, 39, 40, 13, 21, 18, 19, 41, 42, 20, 43, 44, 22, 45, 23, 46, 25, 24, 24, 47, 26, 48, 27, 49, 50, 30, 51, 52, 53, 54, 55, 31, 32, 33, 56, 34, 57, 35, 58, 35, 59, 60 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 15, below 36, 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 }, conformers { { x { { -3331, 10, -3 }, { -19674, 10, -4 }, { -70006, 10, -4 }, { 22921, 10, -4 }, { 46282, 10, -4 }, { -25894, 10, -4 }, { -46555, 10, -4 }, { -7571, 10, -4 }, { -4113, 10, -4 }, { -11523, 10, -4 }, { -3464, 10, -3 }, { -23261, 10, -4 }, { -1297, 10, -3 }, { -19123, 10, -4 }, { 9417, 10, -4 }, { -42487, 10, -4 }, { -55618, 10, -4 }, { 10013, 10, -4 }, { 21071, 10, -4 }, { -68014, 10, -4 }, { -9984, 10, -4 }, { 224, 10, -2 }, { 33459, 10, -4 }, { 34123, 10, -4 }, { -77752, 10, -4 }, { -86732, 10, -4 }, { -81577, 10, -4 }, { 56749, 10, -4 }, { 22653, 10, -4 }, { 66379, 10, -4 }, { 64405, 10, -4 }, { 77193, 10, -4 }, { 73361, 10, -4 }, { 86147, 10, -4 }, { 84231, 10, -4 }, { -2204, 10, -4 }, { -18949, 10, -4 }, { -4641, 10, -4 }, { -28481, 10, -4 }, { -37852, 10, -4 }, { -51007, 10, -4 }, { -3643, 10, -3 }, { -58811, 10, -4 }, { -50573, 10, -4 }, { 1062, 10, -4 }, { 20712, 10, -4 }, { 42328, 10, -4 }, { -78498, 10, -4 }, { -95824, 10, -4 }, { -84766, 10, -4 }, { 52978, 10, -4 }, { 61917, 10, -4 }, { 23241, 10, -4 }, { 31213, 10, -4 }, { 1331, 10, -3 }, { 55953, 10, -4 }, { 78772, 10, -4 }, { 71863, 10, -4 }, { 94609, 10, -4 }, { 91201, 10, -4 } }, y { { 2411, 10, -4 }, { 15412, 10, -4 }, { -28456, 10, -4 }, { -11564, 10, -4 }, { 1729, 10, -4 }, { 9491, 10, -4 }, { -3543, 10, -4 }, { 21072, 10, -4 }, { 26122, 10, -4 }, { 29128, 10, -4 }, { -1064, 10, -4 }, { 10762, 10, -4 }, { 18416, 10, -4 }, { 17241, 10, -4 }, { 19538, 10, -4 }, { -9322, 10, -4 }, { -1268, 10, -3 }, { 687, 10, -3 }, { 26243, 10, -4 }, { -15507, 10, -4 }, { 19887, 10, -4 }, { 839, 10, -4 }, { 20212, 10, -4 }, { 751, 10, -3 }, { -7433, 10, -4 }, { -16075, 10, -4 }, { -28752, 10, -4 }, { 5226, 10, -4 }, { -22715, 10, -4 }, { -6237, 10, -4 }, { -16058, 10, -4 }, { -6932, 10, -4 }, { -26712, 10, -4 }, { -17586, 10, -4 }, { -27475, 10, -4 }, { 35964, 10, -4 }, { 37042, 10, -4 }, { 32753, 10, -4 }, { -10074, 10, -4 }, { 1998, 10, -4 }, { -12129, 10, -4 }, { -18373, 10, -4 }, { -8169, 10, -4 }, { -22114, 10, -4 }, { 1405, 10, -4 }, { 36164, 10, -4 }, { 25889, 10, -4 }, { 3293, 10, -4 }, { -13397, 10, -4 }, { -38521, 10, -4 }, { 7392, 10, -4 }, { 14172, 10, -4 }, { -31863, 10, -4 }, { -22422, 10, -4 }, { -22842, 10, -4 }, { -15582, 10, -4 }, { 704, 10, -4 }, { -34418, 10, -4 }, { -18186, 10, -4 }, { -35772, 10, -4 } }, z { { 18188, 10, -4 }, { -29144, 10, -4 }, { -559, 10, -4 }, { -14522, 10, -4 }, { -7432, 10, -4 }, { -731, 10, -3 }, { -4585, 10, -4 }, { 36159, 10, -4 }, { 1358, 10, -4 }, { -11597, 10, -4 }, { -12694, 10, -4 }, { 6461, 10, -4 }, { 10913, 10, -4 }, { -16961, 10, -4 }, { -1025, 10, -4 }, { 8145, 10, -4 }, { -11583, 10, -4 }, { -6738, 10, -4 }, { 2542, 10, -4 }, { -3598, 10, -4 }, { 24874, 10, -4 }, { -8912, 10, -4 }, { 37, 10, -3 }, { -5358, 10, -4 }, { 1226, 10, -4 }, { 7933, 10, -4 }, { 6563, 10, -4 }, { 1603, 10, -4 }, { -5633, 10, -4 }, { 2615, 10, -4 }, { 12257, 10, -4 }, { -6096, 10, -4 }, { 13201, 10, -4 }, { -5154, 10, -4 }, { 4495, 10, -4 }, { 5905, 10, -4 }, { -9907, 10, -4 }, { -1933, 10, -3 }, { -13994, 10, -4 }, { -22724, 10, -4 }, { 144, 10, -2 }, { 6793, 10, -4 }, { -21066, 10, -4 }, { -14073, 10, -4 }, { -9505, 10, -4 }, { 6955, 10, -4 }, { 3018, 10, -4 }, { 173, 10, -4 }, { 1312, 10, -3 }, { 989, 10, -3 }, { 11694, 10, -4 }, { -2089, 10, -4 }, { -11593, 10, -4 }, { 1182, 10, -4 }, { 7, 10, -3 }, { 19069, 10, -4 }, { -13663, 10, -4 }, { 20707, 10, -4 }, { -11937, 10, -4 }, { 5225, 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 "004AA9FF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1078511, 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 { 55846, 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 { "11297750 10 18410001156990754669", "11386260 185 15936697055462550646", "11456790 92 18131082567164325051", "11621639 179 7997702956299997143", "12539745 222 18342178839515468369", "13248334 5 17975135649440684020", "13560911 43 18334010575531480502", "13782708 43 18261106391662189100", "14068700 675 18272093802874543992", "14664723 55 8214143006113046922", "14705955 166 14764082138130272891", "14931854 50 15936400144178016081", "15064981 194 12035747391996284645", "15064986 266 17603875485450281733", "15131766 46 9222938254380908272", "15198563 99 16588291784088644037", "15510800 12 18261402164870351899", "18393751 57 12679467477878663501", "19841028 212 18411982502791919130", "2026 5 18114738236180542290", "20691028 202 10159397831181037738", "21033650 10 16370998552134128253", "21307412 95 17458350788260989315", "21344244 181 17676766582421444913", "21987483 16 18410004456469033338", "22223350 30 17700113689477431978", "23559900 14 15936706917129902908", "23569943 247 18334011684171159499", "23576562 1 11675181283545367043", "255183 451 18040154037372905052", "392239 28 16701722913911014208", "406291 66 18410290298884365882", "439807 62 18333732433718092247", "4461854 278 17703791435740295454", "45266715 3 15791726374072815138", "54039377 194 18408886235109231790", "5470011 282 17603868935819873422", "5718773 13 18407757040914694674", "57527295 17 17313938606880197984", "5776283 40 8142080953203058998", "58260988 647 18261675977925924657", "6081469 158 18186519921339305999", "9896288 288 17273992228662087240" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68571, 10, -2 }, { 2552, 10, -2 }, { 355, 10, -2 }, { 196, 10, -2 }, { 668, 10, -2 }, { 22, 10, -2 }, { -94, 10, -2 }, { 3341, 10, -2 }, { -244, 10, -2 }, { -7, 10, -2 }, { -55, 10, -2 }, { -117, 10, -2 }, { -121, 10, -2 }, { -49, 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 { 1482306, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 377, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 270, 89, 551, 475, 532, 510, 609, 457, 487, 529, 703, 704, 698, 620, 794, 407, 806, 582, 622, 251, 431, 14, 428, 120, 571, 579, 205, 720, 133, 531, 711, 336, 625, 669, 678, 695, 709, 725, 427, 674, 93, 412, 399, 405, 511, 680, 721, 671, 614, 13, 517, 35, 616, 727, 139, 404, 690, 20, 562, 180, 763, 793, 100, 54, 387, 150, 155, 337, 549, 519, 807, 742, 381, 140, 663, 289, 548, 338, 587, 31, 436, 269, 29, 786, 227, 169, 610, 560, 696, 297, 724, 125, 135, 49, 675, 351, 334, 62, 433, 5, 395, 652, 492, 109, 143, 586, 22, 242, 700, 540, 465, 533, 210, 670, 420, 317, 630, 501, 163, 375, 738, 419, 34, 81, 244, 91, 772, 598, 76, 257, 581, 503, 92, 187, 153, 518, 66, 65, 265, 256, 132, 397, 366, 44, 644, 43, 274, 280, 290, 341, 693, 544, 550, 208, 316, 123, 214, 176, 291, 435, 28, 795, 321, 188, 648, 53, 255, 413, 50, 195, 223, 472, 377, 19, 605, 137, 10, 156, 102, 760, 597, 752, 477, 126, 27, 484, 23, 545, 145, 320, 276, 113, 310, 302, 689, 552, 7, 356, 78, 448, 368, 607, 172, 36, 486, 456, 225, 766, 39, 706, 37, 539, 4, 667, 32, 653, 196, 211, 128, 185, 55, 47, 707, 408, 121, 177, 1, 6, 51, 221, 151, 292, 233, 191, 443, 61, 768, 506, 8, 124, 96, 383, 603, 672, 136, 523, 423, 112, 104, 394, 11, 144, 17, 764, 164, 42, 3, 52, 220, 88, 16, 259, 160, 277, 59, 9, 127, 71, 186, 353, 58, 228, 122, 45, 41, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.33", "10 0.06", "11 0.57", "12 0.21", "13 -0.07", "14 0.57", "15 -0.14", "16 0.5", "17 0.45", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.04", "21 0.49", "22 0.08", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.01", "28 0.42", "29 0.28", "3 -0.28", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.36", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.47", "60 0.15", "7 -0.81", "8 -0.56", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 8 acceptor", "5 3 20 25 26 27 rings", "6 1 6 7 11 12 16 rings", "6 15 18 19 22 23 24 rings", "6 30 31 32 33 34 35 rings", "6 6 9 10 12 13 14 rings" } } }, count { heavy-atom 35, 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 1 } } }