PC-Compounds ::= { { id { id cid 60506369 }, 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 }, element { 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 18, 29, 30, 9, 10, 14, 13, 15, 42, 18, 22, 23, 7, 8, 11, 31, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 12, 13, 15, 17, 16, 18, 40, 41, 19, 43, 44, 45, 20, 46, 21, 47, 21, 48, 49, 24, 50, 51, 52, 53, 54, 25, 26, 27, 55, 28, 56, 29, 57, 29, 58, 59, 60, 61 }, order { 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, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -14747, 10, -4 }, { -70642, 10, -4 }, { 3941, 10, -4 }, { 60428, 10, -4 }, { -32165, 10, -4 }, { 28088, 10, -4 }, { 16238, 10, -4 }, { 28302, 10, -4 }, { 3117, 10, -4 }, { 14749, 10, -4 }, { 41285, 10, -4 }, { 47308, 10, -4 }, { 49586, 10, -4 }, { -8845, 10, -4 }, { 59303, 10, -4 }, { 48343, 10, -4 }, { 43695, 10, -4 }, { -1866, 10, -3 }, { 67898, 10, -4 }, { 52196, 10, -4 }, { 64105, 10, -4 }, { -4228, 10, -3 }, { -37312, 10, -4 }, { -49819, 10, -4 }, { -63648, 10, -4 }, { -42987, 10, -4 }, { -70646, 10, -4 }, { -49985, 10, -4 }, { -63814, 10, -4 }, { -63032, 10, -4 }, { 26322, 10, -4 }, { 17674, 10, -4 }, { 15431, 10, -4 }, { 36073, 10, -4 }, { 30834, 10, -4 }, { -4848, 10, -4 }, { 721, 10, -4 }, { 1284, 10, -3 }, { 15319, 10, -4 }, { -125, 10, -2 }, { -7772, 10, -4 }, { 68164, 10, -4 }, { 47781, 10, -4 }, { 56867, 10, -4 }, { 3927, 10, -3 }, { 34492, 10, -4 }, { 77172, 10, -4 }, { 49462, 10, -4 }, { 70558, 10, -4 }, { -48998, 10, -4 }, { -37793, 10, -4 }, { -4769, 10, -3 }, { -31453, 10, -4 }, { -36688, 10, -4 }, { -69103, 10, -4 }, { -32219, 10, -4 }, { -81418, 10, -4 }, { -44059, 10, -4 }, { -70053, 10, -4 }, { -58242, 10, -4 }, { -55862, 10, -4 } }, y { { 18464, 10, -4 }, { -29339, 10, -4 }, { 18152, 10, -4 }, { -1434, 10, -3 }, { 20896, 10, -4 }, { 3448, 10, -4 }, { -332, 10, -3 }, { 18438, 10, -4 }, { 396, 10, -3 }, { 24939, 10, -4 }, { -3337, 10, -4 }, { -4497, 10, -4 }, { -9482, 10, -4 }, { 24828, 10, -4 }, { -11441, 10, -4 }, { -11271, 10, -4 }, { -294, 10, -4 }, { 21106, 10, -4 }, { -14405, 10, -4 }, { -3188, 10, -4 }, { -10137, 10, -4 }, { 17421, 10, -4 }, { 23937, 10, -4 }, { 5001, 10, -4 }, { 5491, 10, -4 }, { -7031, 10, -4 }, { -6049, 10, -4 }, { -18572, 10, -4 }, { -1808, 10, -3 }, { -41298, 10, -4 }, { 2592, 10, -4 }, { -36, 10, -2 }, { -13763, 10, -4 }, { 23469, 10, -4 }, { 20138, 10, -4 }, { -1053, 10, -4 }, { 2834, 10, -4 }, { 24839, 10, -4 }, { 35444, 10, -4 }, { 2233, 10, -3 }, { 35733, 10, -4 }, { -19338, 10, -4 }, { -1555, 10, -4 }, { -1671, 10, -3 }, { -16905, 10, -4 }, { 5134, 10, -4 }, { -19813, 10, -4 }, { 28, 10, -4 }, { -12278, 10, -4 }, { 26041, 10, -4 }, { 15914, 10, -4 }, { 27358, 10, -4 }, { 319, 10, -2 }, { 1491, 10, -3 }, { 14794, 10, -4 }, { -7568, 10, -4 }, { -5605, 10, -4 }, { -27576, 10, -4 }, { -49246, 10, -4 }, { -4434, 10, -3 }, { -40404, 10, -4 } }, z { { 15997, 10, -4 }, { -3476, 10, -4 }, { -3957, 10, -4 }, { -10859, 10, -4 }, { 892, 10, -4 }, { -11705, 10, -4 }, { -464, 10, -3 }, { -8331, 10, -4 }, { -7676, 10, -4 }, { -11238, 10, -4 }, { -8575, 10, -4 }, { 4266, 10, -4 }, { -17664, 10, -4 }, { -6396, 10, -4 }, { 2552, 10, -4 }, { -32261, 10, -4 }, { 1722, 10, -3 }, { 4594, 10, -4 }, { 13191, 10, -4 }, { 27956, 10, -4 }, { 25949, 10, -4 }, { 10797, 10, -4 }, { -12441, 10, -4 }, { 7009, 10, -4 }, { 5256, 10, -4 }, { 524, 10, -3 }, { 1736, 10, -4 }, { 172, 10, -3 }, { -32, 10, -4 }, { -5122, 10, -4 }, { -22521, 10, -4 }, { 6217, 10, -4 }, { -7911, 10, -4 }, { -14221, 10, -4 }, { 2191, 10, -4 }, { -205, 10, -3 }, { -18335, 10, -4 }, { -22051, 10, -4 }, { -8133, 10, -4 }, { -16393, 10, -4 }, { -5801, 10, -4 }, { -15026, 10, -4 }, { -37276, 10, -4 }, { -36462, 10, -4 }, { -3467, 10, -3 }, { 19123, 10, -4 }, { 11639, 10, -4 }, { 37971, 10, -4 }, { 3443, 10, -3 }, { 11755, 10, -4 }, { 20681, 10, -4 }, { -11877, 10, -4 }, { -17095, 10, -4 }, { -18585, 10, -4 }, { 6593, 10, -4 }, { 662, 10, -3 }, { 381, 10, -4 }, { 514, 10, -4 }, { -7849, 10, -4 }, { 4246, 10, -4 }, { -13354, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039B410100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 722863, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45763, 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 { "10319926 262 18059862722944380729", "10622 236 16589415398762024920", "10721379 63 8141823681052979692", "10939801 23 18270118066868821540", "11443803 9 18264786518618763876", "11607047 403 17623276587107887881", "12342043 65 17344645738235924388", "12758862 56 18339933692964353769", "13627167 48 12180107745480045495", "13761468 95 16734092442234323957", "13782708 43 18259987089294734893", "14068700 675 18334858320640176369", "14295343 760 18272369827637983059", "14347332 77 18040433270308056269", "15001296 14 18115025345662994123", "15183329 4 17967537878157769563", "15188451 53 18410851053523624681", "15274700 147 11468644750334676998", "15519825 34 18336530686584666810", "15684393 108 16951424280859044643", "17857418 61 18040156201529616617", "19304671 126 13407072625984798935", "19841028 212 18191588756391701947", "19958102 18 16588024627910606105", "20028762 73 18411704283237381990", "20691028 202 10087656887864759139", "21315759 148 17560805377295925366", "21315763 87 17418379107810704167", "21585480 29 16844716668429427431", "21585483 132 18114450271355234307", "21814621 53 17130997455534649371", "22061861 79 14634876327246536896", "22122407 14 13038605410455475146", "23081809 10 17241338979564086020", "23522609 53 17389417872582876828", "23559900 14 16154008918168705853", "23569914 152 12687299247705396496", "255183 313 17131823287793996175", "2747138 104 17775850094823921824", "3004659 81 18334022708914097933", "312425 54 17773888510303170145", "3383291 50 18342740750134595027", "392239 28 16056872533500524849", "397830 11 18131624595609438600", "4015057 19 15719690783210691004", "406291 66 18335137648513229331", "4098825 35 15140959518337297893", "42767 46 18187357740177915458", "50009960 94 17914037962382070839", "50742298 180 18196089061015071031", "5085150 59 18412258407702611071", "5718773 13 18408601491968019243", "5874358 3 17459167656507149994", "59682541 52 15357696392364448802", "6700243 42 17975156265604517332", "86090 222 17702407077623034414", "96874 4 18186793682169969027", "9980921 52 17025126585135997130" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5907, 10, -1 }, { 2237, 10, -2 }, { 33, 10, -1 }, { 219, 10, -2 }, { 1122, 10, -2 }, { 92, 10, -2 }, { 5, 10, -2 }, { 1896, 10, -2 }, { 438, 10, -2 }, { 67, 10, -1 }, { -81, 10, -2 }, { -572, 10, -2 }, { 51, 10, -2 }, { -157, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1265076, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3287, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 115, 10, 181, 107, 183, 88, 82, 116, 199, 142, 33, 77, 59, 134, 145, 200, 144, 166, 6, 190, 187, 87, 195, 164, 131, 80, 89, 57, 173, 11, 71, 189, 64, 67, 177, 51, 104, 139, 83, 191, 129, 30, 197, 63, 122, 32, 102, 95, 41, 153, 23, 118, 186, 19, 188, 84, 108, 31, 125, 193, 157, 124, 154, 105, 45, 171, 4, 140, 58, 22, 3, 72, 167, 70, 92, 20, 52, 96, 161, 123, 73, 99, 152, 132, 202, 160, 5, 69, 169, 28, 127, 178, 113, 36, 103, 38, 172, 16, 7, 192, 21, 14, 86, 26, 98, 42, 143, 165, 130, 156, 117, 25, 203, 141, 53, 109, 111, 79, 148, 179, 75, 136, 174, 114, 158, 44, 47, 137, 29, 81, 150, 155, 61, 196, 198, 35, 12, 60, 50, 185, 180, 54, 46, 147, 78, 176, 74, 8, 146, 151, 62, 94, 126, 17, 91, 56, 110, 13, 48, 15, 163, 49, 135, 37, 112, 120, 2, 101, 18, 182, 170, 128, 68, 39, 162, 133, 201, 43, 138, 184, 90, 9, 149, 159, 97, 175, 168, 55, 106, 66, 194, 121, 40, 119, 85, 24, 93, 34, 65, 27, 100, 76 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "36", "1 -0.57", "10 0.27", "11 -0.18", "13 -0.33", "14 0.33", "15 -0.15", "16 0.18", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.44", "23 0.3", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.81", "30 0.28", "4 0.03", "42 0.27", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.18", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "5 4 11 12 13 15 rings", "6 12 15 17 19 20 21 rings", "6 24 25 26 27 28 29 rings", "6 3 6 7 8 9 10 rings" } } }, count { heavy-atom 30, 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 } } }