PC-Compounds ::= { { id { id cid 24981619 }, 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 }, element { s, f, f, f, f, 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, 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, 1, 1, 2, 3, 4, 5, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33 }, aid2 { 6, 7, 10, 23, 21, 21, 21, 34, 22, 14, 16, 22, 17, 18, 19, 20, 25, 13, 14, 21, 35, 15, 36, 37, 38, 39, 16, 40, 41, 42, 43, 19, 44, 45, 20, 46, 47, 48, 49, 50, 51, 24, 26, 27, 26, 28, 30, 31, 52, 29, 53, 29, 54, 55, 32, 56, 33, 57, 34, 58, 34, 59 }, order { double, double, single, single, single, single, 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, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 14, bottom 21, below 35, 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 }, conformers { { x { { 13071, 10, -4 }, { -7298, 10, -4 }, { -173, 10, -3 }, { -9992, 10, -4 }, { -7277, 10, -3 }, { 18231, 10, -4 }, { 12588, 10, -4 }, { 53585, 10, -4 }, { 34768, 10, -4 }, { -2547, 10, -4 }, { -25566, 10, -4 }, { 11987, 10, -4 }, { 17967, 10, -4 }, { 21097, 10, -4 }, { 32374, 10, -4 }, { 40956, 10, -4 }, { -8647, 10, -4 }, { -4068, 10, -4 }, { -23532, 10, -4 }, { -18894, 10, -4 }, { -2091, 10, -4 }, { 42029, 10, -4 }, { 22022, 10, -4 }, { 35439, 10, -4 }, { -37516, 10, -4 }, { 2829, 10, -3 }, { 22902, 10, -4 }, { 3632, 10, -3 }, { 30052, 10, -4 }, { -40734, 10, -4 }, { -46206, 10, -4 }, { -52641, 10, -4 }, { -58113, 10, -4 }, { -61331, 10, -4 }, { 11331, 10, -4 }, { 17806, 10, -4 }, { 11915, 10, -4 }, { 21714, 10, -4 }, { 16976, 10, -4 }, { 32354, 10, -4 }, { 3669, 10, -3 }, { 51012, 10, -4 }, { 41961, 10, -4 }, { -3872, 10, -4 }, { -7486, 10, -4 }, { 39, 10, -3 }, { 899, 10, -4 }, { -28714, 10, -4 }, { -27711, 10, -4 }, { -19692, 10, -4 }, { -23626, 10, -4 }, { 2764, 10, -3 }, { 18091, 10, -4 }, { 41856, 10, -4 }, { 30729, 10, -4 }, { -34025, 10, -4 }, { -44094, 10, -4 }, { -55137, 10, -4 }, { -649, 10, -2 } }, y { { -34696, 10, -4 }, { 17448, 10, -4 }, { 37718, 10, -4 }, { 34008, 10, -4 }, { 15222, 10, -4 }, { -32443, 10, -4 }, { -48214, 10, -4 }, { 5927, 10, -4 }, { 19146, 10, -4 }, { -27752, 10, -4 }, { -12093, 10, -4 }, { 26747, 10, -4 }, { 39849, 10, -4 }, { 20773, 10, -4 }, { 37818, 10, -4 }, { 31472, 10, -4 }, { -2797, 10, -3 }, { -14345, 10, -4 }, { -24787, 10, -4 }, { -10942, 10, -4 }, { 29035, 10, -4 }, { 7216, 10, -4 }, { -24616, 10, -4 }, { -4987, 10, -4 }, { -5181, 10, -4 }, { -13032, 10, -4 }, { -28156, 10, -4 }, { -8527, 10, -4 }, { -20111, 10, -4 }, { -9, 10, -2 }, { -2565, 10, -4 }, { 5995, 10, -4 }, { 4329, 10, -4 }, { 8609, 10, -4 }, { 19611, 10, -4 }, { 47548, 10, -4 }, { 43622, 10, -4 }, { 27399, 10, -4 }, { 11277, 10, -4 }, { 31331, 10, -4 }, { 47421, 10, -4 }, { 29525, 10, -4 }, { 38257, 10, -4 }, { -20498, 10, -4 }, { -37856, 10, -4 }, { -14269, 10, -4 }, { -6726, 10, -4 }, { -32787, 10, -4 }, { -24524, 10, -4 }, { -726, 10, -4 }, { -17753, 10, -4 }, { -10137, 10, -4 }, { -37118, 10, -4 }, { -2325, 10, -4 }, { -22861, 10, -4 }, { -2708, 10, -4 }, { -5877, 10, -4 }, { 9357, 10, -4 }, { 6339, 10, -4 } }, z { { -9276, 10, -4 }, { 5576, 10, -4 }, { 11472, 10, -4 }, { -8391, 10, -4 }, { 6356, 10, -4 }, { -22705, 10, -4 }, { -3884, 10, -4 }, { -2728, 10, -4 }, { 1481, 10, -4 }, { -8118, 10, -4 }, { -2705, 10, -4 }, { -4182, 10, -4 }, { -9565, 10, -4 }, { 6623, 10, -4 }, { -1429, 10, -3 }, { -3381, 10, -4 }, { 5479, 10, -4 }, { -14439, 10, -4 }, { 4422, 10, -4 }, { -15725, 10, -4 }, { 1249, 10, -4 }, { 1282, 10, -4 }, { 1824, 10, -4 }, { 6109, 10, -4 }, { -41, 10, -3 }, { -2765, 10, -4 }, { 15287, 10, -4 }, { 19573, 10, -4 }, { 24161, 10, -4 }, { 1247, 10, -3 }, { -11003, 10, -4 }, { 14757, 10, -4 }, { -8717, 10, -4 }, { 4162, 10, -4 }, { -12504, 10, -4 }, { -1747, 10, -4 }, { -17891, 10, -4 }, { 15345, 10, -4 }, { 10105, 10, -4 }, { -23139, 10, -4 }, { -17317, 10, -4 }, { -7239, 10, -4 }, { 5171, 10, -4 }, { 11909, 10, -4 }, { 1003, 10, -3 }, { -24433, 10, -4 }, { -833, 10, -3 }, { -1021, 10, -4 }, { 14549, 10, -4 }, { -19645, 10, -4 }, { -2291, 10, -3 }, { -13224, 10, -4 }, { 191, 10, -2 }, { 26573, 10, -4 }, { 34645, 10, -4 }, { 20828, 10, -4 }, { -21131, 10, -4 }, { 24777, 10, -4 }, { -16954, 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 "017D307300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 838123, 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 { 40615, 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 { "10483366 6 18269292213873539966", "10675989 125 18336829792038688484", "1100329 8 18192424393639060200", "11513181 2 17559120874016555199", "12156800 1 13682122967660588426", "12633257 1 18261096483215309467", "12788726 201 18341046320283138760", "13122387 1 18051406267366636916", "13965767 371 17914866852040849258", "14114211 80 18269283515467168367", "14117953 113 18411419492925194380", "14251764 75 18264494068660596421", "14790565 3 18267026239655122276", "14840074 17 18341895182151578193", "15001296 14 18337951302361866944", "15081414 286 18339645521305452887", "151778 21 18262516025904456685", "15264996 154 18263943084739464711", "15297060 5 17916877931800792434", "15968369 153 17043453614303962690", "16067690 210 16629983112465654817", "161222 619 18263944240259792747", "16760501 71 18410299129590080803", "16992727 255 17899432058566820580", "19311894 1 17908714169654804068", "19319366 153 17967529121373294994", "20764821 26 18192406731958086205", "21421861 104 18334006190464758600", "21585483 110 18335412487448716357", "21860390 5 18343023259348721799", "373842 8 18123464974155042057", "394071 54 18339934727333838961", "445580 8 18343292682789260378", "463206 1 18337953523044679360", "474 4 18342735213372857967", "5081480 168 17627833817749075911", "5109719 28 18337964407377589315", "60111433 81 17488441118467909257" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64191, 10, -2 }, { 1161, 10, -2 }, { 599, 10, -2 }, { 169, 10, -2 }, { 1856, 10, -2 }, { 86, 10, -2 }, { -19, 10, -2 }, { 603, 10, -2 }, { -242, 10, -2 }, { -578, 10, -2 }, { 143, 10, -2 }, { -42, 10, -2 }, { -88, 10, -2 }, { -168, 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 { 1362726, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3615, 10, -1 } } } } }, 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 { 1, 90, 169, 31, 110, 115, 116, 106, 140, 77, 130, 53, 141, 49, 178, 111, 149, 25, 159, 39, 40, 41, 69, 29, 119, 85, 83, 72, 154, 187, 138, 13, 174, 158, 60, 82, 155, 93, 63, 165, 80, 153, 113, 38, 47, 74, 177, 168, 125, 68, 14, 170, 144, 143, 151, 179, 148, 145, 51, 117, 32, 81, 58, 98, 67, 24, 118, 134, 44, 136, 127, 103, 56, 89, 76, 50, 79, 52, 128, 71, 112, 34, 108, 46, 139, 133, 142, 33, 37, 75, 66, 121, 64, 5, 22, 55, 87, 16, 35, 167, 150, 91, 171, 92, 36, 147, 122, 62, 157, 17, 86, 132, 186, 12, 45, 162, 8, 180, 48, 20, 131, 183, 43, 84, 188, 156, 88, 6, 161, 95, 163, 30, 96, 4, 73, 26, 135, 172, 107, 164, 100, 104, 18, 120, 61, 78, 152, 54, 7, 114, 15, 185, 27, 23, 94, 102, 19, 129, 182, 70, 97, 123, 57, 101, 124, 109, 10, 181, 99, 21, 146, 105, 173, 126, 65, 160, 2, 59, 176, 42, 175, 137, 3, 184, 28, 166, 11, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.45", "10 -0.85", "11 -0.84", "14 0.3", "16 0.3", "17 0.36", "18 0.36", "19 0.37", "2 -0.34", "20 0.37", "21 1.02", "22 0.54", "23 -0.01", "24 0.09", "25 0.1", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.19", "4 -0.34", "5 -0.19", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "7 -0.65", "8 -0.57", "9 -0.66" } }, { 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 { 84, 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 { "8", "1 11 cation", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 10 11 17 18 19 20 rings", "6 23 24 26 27 28 29 rings", "6 25 30 31 32 33 34 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 34, 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 } } }