PC-Compounds ::= { { id { id cid 107971 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 13, 14, 14, 16, 10, 38, 11, 39, 12, 40, 15, 41, 19, 24, 22, 30, 50, 11, 12, 31, 13, 32, 14, 33, 15, 34, 35, 36, 37, 17, 18, 19, 42, 21, 43, 20, 21, 22, 44, 23, 24, 25, 45, 26, 27, 28, 46, 29, 47, 30, 48, 30, 49 }, order { single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 10, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 14, bottom 10, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 15, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 2, bottom 12, below 35, parity clockwise, 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 }, conformers { { x { { 36165, 10, -4 }, { 28604, 10, -4 }, { 74211, 10, -4 }, { 6626, 10, -3 }, { 51376, 10, -4 }, { 27651, 10, -4 }, { -13105, 10, -4 }, { -31345, 10, -4 }, { -88535, 10, -4 }, { 60782, 10, -4 }, { 58738, 10, -4 }, { 51086, 10, -4 }, { 43943, 10, -4 }, { 36759, 10, -4 }, { 41499, 10, -4 }, { 15373, 10, -4 }, { 7586, 10, -4 }, { 9639, 10, -4 }, { -5954, 10, -4 }, { -11682, 10, -4 }, { -3901, 10, -4 }, { -26001, 10, -4 }, { -33432, 10, -4 }, { -26484, 10, -4 }, { -47849, 10, -4 }, { -52289, 10, -4 }, { -57138, 10, -4 }, { -65951, 10, -4 }, { -70799, 10, -4 }, { -75207, 10, -4 }, { 59746, 10, -4 }, { 62588, 10, -4 }, { 54283, 10, -4 }, { 403, 10, -2 }, { 33183, 10, -4 }, { 44423, 10, -4 }, { 46847, 10, -4 }, { 80106, 10, -4 }, { 66835, 10, -4 }, { 45015, 10, -4 }, { 22931, 10, -4 }, { 11899, 10, -4 }, { 1569, 10, -3 }, { -8168, 10, -4 }, { -30837, 10, -4 }, { -452, 10, -2 }, { -53862, 10, -4 }, { -69256, 10, -4 }, { -77962, 10, -4 }, { -89774, 10, -4 } }, y { { 5475, 10, -4 }, { -16578, 10, -4 }, { -5749, 10, -4 }, { 21958, 10, -4 }, { -23504, 10, -4 }, { 31562, 10, -4 }, { -5806, 10, -4 }, { -326, 10, -3 }, { 9353, 10, -4 }, { -1513, 10, -4 }, { 11922, 10, -4 }, { -12063, 10, -4 }, { 1584, 10, -3 }, { -6751, 10, -4 }, { 28627, 10, -4 }, { -13583, 10, -4 }, { -11153, 10, -4 }, { -12965, 10, -4 }, { -8104, 10, -4 }, { -7483, 10, -4 }, { -991, 10, -3 }, { -4198, 10, -4 }, { -1975, 10, -4 }, { -2962, 10, -4 }, { 991, 10, -4 }, { 14226, 10, -4 }, { -9425, 10, -4 }, { 17033, 10, -4 }, { -6617, 10, -4 }, { 6612, 10, -4 }, { -476, 10, -4 }, { 11196, 10, -4 }, { -15397, 10, -4 }, { 17461, 10, -4 }, { -5168, 10, -4 }, { 27453, 10, -4 }, { 37174, 10, -4 }, { 1216, 10, -4 }, { 29698, 10, -4 }, { -29946, 10, -4 }, { 23911, 10, -4 }, { -11781, 10, -4 }, { -14847, 10, -4 }, { -947, 10, -3 }, { -1592, 10, -4 }, { 2246, 10, -3 }, { -1979, 10, -3 }, { 27382, 10, -4 }, { -14777, 10, -4 }, { 18995, 10, -4 } }, z { { -5182, 10, -4 }, { -4246, 10, -4 }, { 5456, 10, -4 }, { 7621, 10, -4 }, { 11062, 10, -4 }, { -679, 10, -3 }, { 15764, 10, -4 }, { -20645, 10, -4 }, { 3742, 10, -4 }, { 7858, 10, -4 }, { 854, 10, -4 }, { 2531, 10, -4 }, { 833, 10, -4 }, { 2128, 10, -4 }, { -7117, 10, -4 }, { -5602, 10, -4 }, { 5713, 10, -4 }, { -18308, 10, -4 }, { 429, 10, -3 }, { -8406, 10, -4 }, { -19756, 10, -4 }, { -967, 10, -3 }, { 3039, 10, -4 }, { 14472, 10, -4 }, { 3218, 10, -4 }, { 2848, 10, -4 }, { 3763, 10, -4 }, { 3024, 10, -4 }, { 3937, 10, -4 }, { 3568, 10, -4 }, { 1873, 10, -3 }, { -9402, 10, -4 }, { -7422, 10, -4 }, { 1107, 10, -3 }, { 12388, 10, -4 }, { -17603, 10, -4 }, { -2891, 10, -4 }, { 8819, 10, -4 }, { 1773, 10, -4 }, { 7508, 10, -4 }, { -10501, 10, -4 }, { 15668, 10, -4 }, { -27136, 10, -4 }, { -29736, 10, -4 }, { 24295, 10, -4 }, { 2413, 10, -4 }, { 4048, 10, -4 }, { 2731, 10, -4 }, { 436, 10, -3 }, { 3435, 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 "0001A5C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 995103, 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 { 86368, 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 18272932717888928119", "10162869 55 18341039792407427127", "10165383 225 17313391132722325506", "10673678 19 18131356348767716468", "10939801 23 18271525407530773760", "11456790 92 18114178614483481536", "11524674 6 14273463583054089593", "11646440 116 16370730314061539325", "11719270 70 17774721978482248575", "11796584 16 11458430128598300673", "11828532 37 15912758517824036582", "11991303 11 17632572786385591783", "12107698 1 18334856086861439712", "12236239 1 18060134366946354350", "13533116 47 17749951055582439602", "13540713 4 16010696227779052567", "13617811 41 16415482644825129169", "13685833 64 8935000365095813643", "13911987 19 16845570878027898589", "14294032 229 17131284454092803337", "14705955 166 17458616792201783317", "14849402 71 18188214302775140484", "15131766 46 18196649820708640532", "15183329 4 16415764137108276817", "15419008 145 18263353708221627168", "15419008 47 17313379011243221548", "1577012 14 18060132185218733422", "16989713 51 16844715578399252135", "18335252 114 18060698377424492316", "19301679 30 17976251345596851690", "19319366 153 17274821307706063919", "20157964 124 18342742888400015330", "20505436 4 18201432628171363286", "20511986 3 17774709974850028672", "20812841 46 18113617854994717441", "21033648 29 17749951176110042240", "21130935 74 18113901533343087451", "21150785 3 12463566279615991139", "21298829 104 18271239543171066744", "21641784 216 16558483997815850625", "21792934 111 17240765065360641421", "22122407 14 18339372932162871744", "22224240 67 17967532368168604603", "22956985 138 13553126133349791088", "23559900 14 15430614946893646095", "23569914 2 17759471769997398469", "23576562 1 16558169619590926977", "24771750 20 16700037495408035809", "25269216 80 15697142101938025357", "2838139 119 18413101771496506181", "312425 54 17676206887721288091", "3383291 50 14707214314246136489", "3472631 163 16773512282961994872", "34797466 226 18272380737619285807", "397830 11 18188222004125879115", "4073 2 17895762910142708394", "4144715 1 18335994068864467123", "4325135 7 18343865515842120875", "4340502 62 18409732829014113831", "5080951 261 17241597502626256051", "54039377 194 11025782190700852096", "57724786 102 18114463491559781924" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56456, 10, -2 }, { 2192, 10, -2 }, { 226, 10, -2 }, { 135, 10, -2 }, { 1449, 10, -2 }, { 162, 10, -2 }, { 47, 10, -2 }, { 834, 10, -2 }, { -625, 10, -2 }, { -34, 10, -1 }, { 29, 10, -2 }, { 5, 10, -2 }, { -42, 10, -2 }, { -85, 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 { 1235977, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3025, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 88, 16, 80, 2, 54, 90, 49, 18, 14, 19, 71, 35, 30, 62, 46, 78, 43, 32, 60, 22, 8, 33, 20, 52, 53, 7, 87, 84, 28, 58, 61, 65, 57, 34, 79, 5, 37, 70, 74, 55, 9, 39, 81, 11, 50, 21, 4, 38, 59, 82, 91, 26, 69, 12, 92, 85, 66, 24, 41, 23, 45, 6, 27, 29, 73, 42, 77, 89, 25, 44, 75, 83, 56, 72, 3, 10, 48, 64, 47, 17, 13, 31, 51, 36, 86, 15, 67, 68, 40, 63, 76 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.28", "14 0.56", "15 0.28", "16 0.08", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.09", "21 -0.15", "22 0.47", "23 -0.01", "24 -0.07", "25 0.03", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.08", "38 0.4", "39 0.4", "4 -0.68", "40 0.4", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.45", "6 -0.68", "7 -0.16", "8 -0.57", "9 -0.53" } }, { 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 { 52, 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 { "17", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "6 1 10 11 12 13 14 rings", "6 16 17 18 19 20 21 rings", "6 25 26 27 28 29 30 rings", "6 7 19 20 22 23 24 rings" } } }, count { heavy-atom 30, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }