PC-Compounds ::= { { id { id cid 7179997 }, 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 }, element { cl, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 23, 17, 28, 14, 16, 7, 11, 12, 14, 15, 31, 8, 13, 16, 19, 33, 12, 34, 35, 14, 29, 30, 13, 16, 17, 18, 20, 21, 32, 23, 24, 22, 36, 22, 37, 38, 25, 26, 39, 27, 40, 27, 41, 42, 43, 44, 45 }, order { single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 58763, 10, -4 }, { -65774, 10, -4 }, { -21323, 10, -4 }, { 31585, 10, -4 }, { -3031, 10, -4 }, { -39601, 10, -4 }, { 2743, 10, -4 }, { 15544, 10, -4 }, { 40801, 10, -4 }, { 1972, 10, -4 }, { -17276, 10, -4 }, { 5603, 10, -4 }, { 17459, 10, -4 }, { -26014, 10, -4 }, { -50662, 10, -4 }, { 30158, 10, -4 }, { -63604, 10, -4 }, { -48666, 10, -4 }, { 54309, 10, -4 }, { -74549, 10, -4 }, { -59613, 10, -4 }, { -72554, 10, -4 }, { 63319, 10, -4 }, { 58155, 10, -4 }, { 76544, 10, -4 }, { 71381, 10, -4 }, { 80575, 10, -4 }, { -66245, 10, -4 }, { -19791, 10, -4 }, { -19034, 10, -4 }, { -41799, 10, -4 }, { -39002, 10, -4 }, { 3858, 10, -3 }, { 8665, 10, -4 }, { -7539, 10, -4 }, { -84662, 10, -4 }, { -58075, 10, -4 }, { -81075, 10, -4 }, { 51833, 10, -4 }, { 83836, 10, -4 }, { 74544, 10, -4 }, { 90874, 10, -4 }, { -6761, 10, -3 }, { -56908, 10, -4 }, { -74702, 10, -4 } }, y { { -1659, 10, -3 }, { 12537, 10, -4 }, { -9906, 10, -4 }, { 12013, 10, -4 }, { 7378, 10, -4 }, { 3235, 10, -4 }, { 199, 10, -4 }, { -1043, 10, -4 }, { -344, 10, -4 }, { 18292, 10, -4 }, { 10441, 10, -4 }, { 10993, 10, -4 }, { 5511, 10, -4 }, { -48, 10, -4 }, { -3859, 10, -4 }, { 622, 10, -3 }, { 89, 10, -3 }, { -15803, 10, -4 }, { -1715, 10, -4 }, { -6307, 10, -4 }, { -22998, 10, -4 }, { -18251, 10, -4 }, { -8919, 10, -4 }, { 4382, 10, -4 }, { -10064, 10, -4 }, { 3237, 10, -4 }, { -3985, 10, -4 }, { 24503, 10, -4 }, { 11083, 10, -4 }, { 20254, 10, -4 }, { 11823, 10, -4 }, { -20166, 10, -4 }, { -4927, 10, -4 }, { 20909, 10, -4 }, { 2144, 10, -3 }, { -2676, 10, -4 }, { -323, 10, -2 }, { -23854, 10, -4 }, { 10225, 10, -4 }, { -15653, 10, -4 }, { 7982, 10, -4 }, { -487, 10, -3 }, { 3294, 10, -3 }, { 25952, 10, -4 }, { 2422, 10, -3 } }, z { { 21542, 10, -4 }, { 8374, 10, -4 }, { -2594, 10, -4 }, { -14353, 10, -4 }, { 8691, 10, -4 }, { 4245, 10, -4 }, { 18341, 10, -4 }, { 15011, 10, -4 }, { 3157, 10, -4 }, { -11766, 10, -4 }, { 9624, 10, -4 }, { -1039, 10, -4 }, { 3166, 10, -4 }, { 2999, 10, -4 }, { -496, 10, -4 }, { -3376, 10, -4 }, { 1634, 10, -4 }, { -742, 10, -3 }, { -915, 10, -4 }, { -3161, 10, -4 }, { -12214, 10, -4 }, { -10084, 10, -4 }, { 6748, 10, -4 }, { -12749, 10, -4 }, { 2462, 10, -4 }, { -17033, 10, -4 }, { -9428, 10, -4 }, { 634, 10, -4 }, { 20274, 10, -4 }, { 5111, 10, -4 }, { 9246, 10, -4 }, { -9487, 10, -4 }, { 11975, 10, -4 }, { -18939, 10, -4 }, { -13383, 10, -4 }, { -1535, 10, -4 }, { -17606, 10, -4 }, { -13816, 10, -4 }, { -19237, 10, -4 }, { 8273, 10, -4 }, { -26279, 10, -4 }, { -12761, 10, -4 }, { 7454, 10, -4 }, { -4891, 10, -4 }, { -6312, 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 "006D8EDD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 836817, 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 { 50747, 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 { "10 15 15195563524614020522", "10299344 5 18334295366059069206", "10369192 42 13118277092704351371", "106641 1 13758352280449356262", "10670039 82 15936681601985524949", "10835480 77 16805898398164079916", "11524674 6 16271926034695064983", "11719270 70 17418379095052318990", "11991303 11 15791739641105648635", "12082328 90 17676492739902279441", "12236239 1 18335420171039473241", "13533116 47 17749105566111724090", "13540713 4 13469035513679485336", "13540713 5 17025417912582872768", "13885169 127 18131071515511760745", "14068700 675 18341896303038478241", "14251752 14 18341892987560335885", "14251764 18 18334014986267227542", "14294032 229 18196944266286521617", "14933364 13 12468354656685854655", "15119646 104 18260828159750108586", "15183329 4 17894345592272428307", "15301273 46 16702020859854832514", "15419008 47 16773793667285749768", "15419008 91 17631715111054284976", "1577012 14 18186520986085026169", "20157964 124 16805324384443313306", "2026 5 17489872644031532951", "21150785 3 18260831514541085564", "21792934 111 15482673463666946227", "221357 26 16950278512390962036", "22224240 67 12679461980314886380", "22956985 138 17839750262568876310", "23081809 10 18187081745620918401", "23522609 53 18189640296310578581", "23559900 14 17988356091342218953", "23576562 1 15937260061403890527", "3004659 81 18342739645651889720", "3009799 131 15864073182924156964", "3178227 256 14836125481096881518", "3383291 50 17275105067568575959", "397830 11 16987984120133928826", "4107672 100 18412262801485978733", "5219985 9 18334293167242048812", "559249 180 18272932735269069135", "5758199 1 10375874077849797932", "5937810 71 15502640574265502735", "59682541 35 16128370485421908674", "59682541 52 17022897948428519442", "9689198 14 13623529065013377670" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5306, 10, -1 }, { 2708, 10, -2 }, { 182, 10, -2 }, { 15, 10, -1 }, { 241, 10, -2 }, { 6, 10, -2 }, { -24, 10, -2 }, { 848, 10, -2 }, { 58, 10, -1 }, { -336, 10, -2 }, { 25, 10, -2 }, { 222, 10, -2 }, { 24, 10, -2 }, { -31, 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 { 1134411, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2932, 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 { 1, 211, 151, 95, 20, 121, 169, 104, 81, 130, 109, 17, 174, 58, 158, 166, 219, 97, 108, 111, 29, 182, 198, 175, 49, 165, 83, 19, 201, 189, 199, 139, 106, 43, 55, 101, 212, 177, 79, 27, 53, 134, 145, 155, 24, 128, 47, 3, 144, 167, 113, 92, 163, 157, 120, 125, 186, 13, 70, 91, 164, 168, 89, 207, 110, 140, 154, 129, 209, 18, 210, 38, 150, 123, 138, 208, 190, 119, 137, 57, 136, 73, 40, 78, 98, 59, 67, 114, 64, 14, 220, 72, 141, 216, 34, 66, 84, 143, 149, 156, 206, 195, 184, 21, 99, 202, 102, 188, 183, 161, 105, 103, 214, 88, 9, 179, 116, 112, 191, 160, 51, 61, 32, 94, 85, 204, 12, 215, 197, 39, 117, 62, 11, 126, 118, 10, 127, 30, 26, 181, 171, 5, 133, 48, 28, 82, 80, 205, 16, 15, 159, 172, 147, 185, 65, 217, 192, 187, 93, 74, 7, 68, 52, 45, 96, 8, 142, 107, 37, 60, 196, 86, 122, 146, 100, 194, 153, 33, 152, 135, 162, 200, 76, 124, 218, 41, 87, 69, 31, 131, 23, 148, 6, 193, 22, 50, 36, 180, 42, 170, 56, 71, 132, 90, 35, 25, 115, 77, 203, 178, 44, 46, 173, 2, 54, 75, 213, 4, 63, 176 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 -0.88", "11 0.32", "12 -0.07", "13 0.14", "14 0.57", "15 0.12", "16 0.72", "17 0.08", "18 -0.15", "19 0.12", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "3 -0.57", "31 0.37", "32 0.15", "33 0.37", "34 0.4", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 0.31", "6 -0.55", "7 -0.42", "8 -0.23", "9 -0.55" } }, { 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 { 8, 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 { "10", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 9 donor", "5 5 7 8 12 13 rings", "6 15 17 18 20 21 22 rings", "6 19 23 24 25 26 27 rings" } } }, count { heavy-atom 28, 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 14 } } }