PC-Compounds ::= { { id { id cid 156147 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26 }, aid2 { 7, 39, 8, 40, 16, 17, 20, 25, 21, 27, 27, 8, 11, 12, 9, 28, 10, 29, 30, 13, 31, 32, 33, 34, 35, 36, 37, 38, 14, 15, 16, 41, 42, 43, 44, 45, 46, 18, 19, 20, 23, 21, 24, 22, 22, 47, 25, 48, 26, 49, 50, 27, 51 }, order { 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, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single } }, stereo { planar { left 13, ltop 10, lbottom 15, right 14, rtop 16, rbottom 41, parity any, type planar } }, 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 }, conformers { { x { { 50401, 10, -4 }, { 39605, 10, -4 }, { -11235, 10, -4 }, { -751, 10, -3 }, { -49486, 10, -4 }, { -68926, 10, -4 }, { 50211, 10, -4 }, { 40515, 10, -4 }, { 44561, 10, -4 }, { 35035, 10, -4 }, { 64551, 10, -4 }, { 45223, 10, -4 }, { 20718, 10, -4 }, { 9959, 10, -4 }, { 18881, 10, -4 }, { -4452, 10, -4 }, { -17121, 10, -4 }, { -9839, 10, -4 }, { -30393, 10, -4 }, { -16085, 10, -4 }, { -36116, 10, -4 }, { -29222, 10, -4 }, { 3313, 10, -4 }, { -38424, 10, -4 }, { 4201, 10, -4 }, { -51033, 10, -4 }, { -57333, 10, -4 }, { 30515, 10, -4 }, { 54428, 10, -4 }, { 45467, 10, -4 }, { 35399, 10, -4 }, { 38796, 10, -4 }, { 65019, 10, -4 }, { 70957, 10, -4 }, { 69055, 10, -4 }, { 4558, 10, -3 }, { 5128, 10, -3 }, { 34936, 10, -4 }, { 41317, 10, -4 }, { 35114, 10, -4 }, { 11819, 10, -4 }, { 25862, 10, -4 }, { 20841, 10, -4 }, { 8915, 10, -4 }, { -5865, 10, -4 }, { -8877, 10, -4 }, { -3374, 10, -3 }, { 11148, 10, -4 }, { -34167, 10, -4 }, { 12073, 10, -4 }, { -57057, 10, -4 } }, y { { -7832, 10, -4 }, { -132, 10, -3 }, { 14041, 10, -4 }, { -31227, 10, -4 }, { -8759, 10, -4 }, { 2773, 10, -4 }, { -9906, 10, -4 }, { 48, 10, -3 }, { 15101, 10, -4 }, { 25486, 10, -4 }, { -8572, 10, -4 }, { -24212, 10, -4 }, { 24499, 10, -4 }, { 23126, 10, -4 }, { 25495, 10, -4 }, { 22393, 10, -4 }, { 2729, 10, -4 }, { -9306, 10, -4 }, { 288, 10, -3 }, { -20635, 10, -4 }, { -8798, 10, -4 }, { -2093, 10, -3 }, { -13394, 10, -4 }, { 15002, 10, -4 }, { -26742, 10, -4 }, { 1491, 10, -3 }, { 2717, 10, -4 }, { -113, 10, -3 }, { 1704, 10, -3 }, { 16839, 10, -4 }, { 24662, 10, -4 }, { 35519, 10, -4 }, { -9457, 10, -4 }, { -16345, 10, -4 }, { 949, 10, -4 }, { -26948, 10, -4 }, { -31437, 10, -4 }, { -2543, 10, -3 }, { -888, 10, -3 }, { -9774, 10, -4 }, { 22819, 10, -4 }, { 32843, 10, -4 }, { 15834, 10, -4 }, { 28862, 10, -4 }, { 18794, 10, -4 }, { 32381, 10, -4 }, { -29953, 10, -4 }, { -7375, 10, -4 }, { 24164, 10, -4 }, { -34095, 10, -4 }, { 23924, 10, -4 } }, z { { 20114, 10, -4 }, { -14365, 10, -4 }, { -12299, 10, -4 }, { -1688, 10, -4 }, { 6917, 10, -4 }, { 10606, 10, -4 }, { 5951, 10, -4 }, { -247, 10, -4 }, { 2457, 10, -4 }, { -3731, 10, -4 }, { 703, 10, -4 }, { 3477, 10, -4 }, { 1076, 10, -4 }, { -6924, 10, -4 }, { 16008, 10, -4 }, { -2994, 10, -4 }, { -7287, 10, -4 }, { -6644, 10, -4 }, { -2739, 10, -4 }, { -1511, 10, -4 }, { 2304, 10, -4 }, { 3106, 10, -4 }, { -10111, 10, -4 }, { -3136, 10, -4 }, { -691, 10, -3 }, { 125, 10, -3 }, { 6617, 10, -4 }, { 3955, 10, -4 }, { -1915, 10, -4 }, { 13241, 10, -4 }, { -14666, 10, -4 }, { -1354, 10, -4 }, { -10196, 10, -4 }, { 5037, 10, -4 }, { 3688, 10, -4 }, { -7112, 10, -4 }, { 9073, 10, -4 }, { 7051, 10, -4 }, { 23427, 10, -4 }, { -16018, 10, -4 }, { -17657, 10, -4 }, { 2018, 10, -3 }, { 20765, 10, -4 }, { 18978, 10, -4 }, { 7253, 10, -4 }, { -3755, 10, -4 }, { 7037, 10, -4 }, { -1447, 10, -3 }, { -7064, 10, -4 }, { -7711, 10, -4 }, { 951, 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 "000261F300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 738247, 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 { 61028, 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 { "10290309 65 18191578649785379038", "10692045 39 18202292385553693955", "10939801 23 18409728496098519832", "11135609 12 18335690647296113600", "11135926 11 18190731120163461700", "11578080 2 17487040409562723296", "11646440 116 17988648466977321816", "12035758 1 18412261722710215723", "12107183 9 18411139134144043553", "12422481 6 18336267855844520941", "12633257 1 18413107277549049422", "12788726 201 17703804617100148520", "12925494 130 18050843313108290041", "13140716 1 18339641247411910855", "13402501 40 18412263900596316294", "13551218 46 18334857233939266113", "14020679 6 17967819353050279835", "14420673 8 18335704922838886314", "14466204 15 18270684164627595593", "14617045 38 18336270123951204812", "16110190 28 18337945792662351696", "16728300 4 17607224482094515266", "16760501 71 18411420596463082203", "1813 80 16805598217681811220", "19591789 44 18409445894911644461", "1979834 28 17917712353794536742", "21033648 29 17631994435106850738", "21403212 168 18343018861919089785", "21421861 104 18187914119753896440", "21703447 108 17123940004213430217", "23559900 14 18199209389335815380", "24893992 56 18059861680364366441", "3004659 81 18260550013858075996", "3117164 225 18336831991140182003", "335352 9 18411138034648253276", "350125 39 18410014329628213861", "3680242 22 18338524032050390034", "392239 28 18339933636459663931", "4093350 32 16772964588690029319", "5104073 3 18339361988648874899", "5309563 4 16822499069032756778", "54039377 194 18114742617547980234", "56633871 153 18340478968183592982", "6138700 20 18338519642672986654", "7097593 13 18048873284523520492", "8509985 295 18342177778077881732" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52043, 10, -2 }, { 1397, 10, -2 }, { 346, 10, -2 }, { 114, 10, -2 }, { 91, 10, -2 }, { 12, 10, -2 }, { 22, 10, -2 }, { 81, 10, -2 }, { 481, 10, -2 }, { -179, 10, -2 }, { -5, 10, -2 }, { -58, 10, -2 }, { -14, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 110912, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2921, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 524, 11, 669, 348, 57, 262, 393, 130, 594, 653, 9, 267, 383, 18, 816, 636, 564, 37, 407, 518, 82, 409, 157, 298, 211, 606, 475, 300, 90, 659, 483, 651, 118, 674, 17, 426, 574, 21, 290, 668, 104, 215, 77, 388, 25, 505, 657, 678, 69, 286, 706, 4, 658, 440, 225, 35, 637, 63, 786, 765, 413, 12, 689, 1, 779, 363, 293, 7, 826, 195, 432, 711, 359, 541, 161, 462, 96, 438, 64, 817, 726, 461, 180, 713, 129, 554, 84, 353, 533, 772, 10, 279, 99, 74, 581, 435, 743, 739, 705, 102, 320, 463, 479, 110, 586, 590, 327, 163, 539, 316, 481, 332, 608, 89, 454, 13, 237, 134, 414, 777, 783, 169, 23, 252, 3, 305, 397, 778, 159, 14, 504, 724, 416, 484, 480, 752, 477, 40, 95, 570, 105, 222, 807, 15, 16, 582, 127, 126, 8, 191, 579, 380, 101, 799, 26, 271, 33, 198, 467, 85, 106, 27, 410, 131, 605, 341, 308, 647, 231, 257, 673, 240, 55, 194, 172, 732, 249, 5, 6, 179, 133, 28, 340, 188, 174, 717, 455, 309, 766, 230, 176, 791, 244, 45, 81, 280, 572, 355, 97, 411, 585, 614 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.68", "10 0.14", "13 -0.28", "14 -0.29", "15 0.14", "16 0.42", "17 0.08", "19 0.03", "2 -0.68", "20 0.14", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.18", "25 -0.01", "26 -0.14", "27 0.71", "3 -0.36", "39 0.4", "4 -0.28", "40 0.4", "41 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.23", "50 0.15", "51 0.15", "6 -0.57", "7 0.28", "8 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 { 7, 10, 0 } }, { 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 { "12", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "3 7 11 12 hydrophobe", "5 4 18 20 23 25 rings", "6 17 18 19 20 21 22 rings", "6 5 19 21 24 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }