PC-Compounds ::= { { id { id cid 9872117 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 14, 20, 12, 31, 15, 32, 16, 61, 17, 62, 21, 25, 66, 26, 67, 31, 32, 12, 13, 15, 40, 14, 20, 17, 21, 24, 18, 41, 16, 42, 19, 22, 18, 43, 44, 45, 23, 28, 29, 46, 47, 25, 26, 48, 49, 25, 27, 50, 51, 52, 53, 27, 54, 30, 55, 56, 57, 58, 59, 60, 63, 64, 65, 33, 34, 68, 69, 70, 35, 36, 37, 71, 38, 72, 39, 73, 39, 74, 75 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 11, above 12, top 15, bottom 13, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 14, bottom 11, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 17, bottom 21, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 18, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 11, bottom 16, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 19, bottom 15, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 13, bottom 18, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 7, top 21, bottom 23, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 8, top 22, bottom 27, below 54, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -7207, 10, -4 }, { 8598, 10, -4 }, { 14327, 10, -4 }, { 1009, 10, -3 }, { -44103, 10, -4 }, { -39806, 10, -4 }, { -441, 10, -2 }, { 1605, 10, -4 }, { 13518, 10, -4 }, { 21056, 10, -4 }, { -8863, 10, -4 }, { -1568, 10, -4 }, { -22421, 10, -4 }, { -10702, 10, -4 }, { 862, 10, -4 }, { 1128, 10, -4 }, { -29926, 10, -4 }, { -25525, 10, -4 }, { -12709, 10, -4 }, { 3107, 10, -4 }, { -32415, 10, -4 }, { 7237, 10, -4 }, { -21742, 10, -4 }, { -19756, 10, -4 }, { -34363, 10, -4 }, { -26, 10, -2 }, { -17263, 10, -4 }, { -11589, 10, -4 }, { -17844, 10, -4 }, { -25887, 10, -4 }, { 13017, 10, -4 }, { 23303, 10, -4 }, { 17383, 10, -4 }, { 36772, 10, -4 }, { 4559, 10, -3 }, { 40051, 10, -4 }, { 58242, 10, -4 }, { 52704, 10, -4 }, { 61799, 10, -4 }, { -12113, 10, -4 }, { -8595, 10, -4 }, { -1816, 10, -4 }, { -28135, 10, -4 }, { -31343, 10, -4 }, { -27775, 10, -4 }, { 13134, 10, -4 }, { 2095, 10, -4 }, { 12081, 10, -4 }, { 15586, 10, -4 }, { -16887, 10, -4 }, { -12022, 10, -4 }, { -28817, 10, -4 }, { -38668, 10, -4 }, { -1549, 10, -4 }, { -7594, 10, -4 }, { -526, 10, -3 }, { -21499, 10, -4 }, { -1112, 10, -3 }, { -18348, 10, -4 }, { -27661, 10, -4 }, { 11795, 10, -4 }, { -46453, 10, -4 }, { -36496, 10, -4 }, { -23114, 10, -4 }, { -24651, 10, -4 }, { -44395, 10, -4 }, { -936, 10, -4 }, { 24702, 10, -4 }, { 22441, 10, -4 }, { 8845, 10, -4 }, { 42918, 10, -4 }, { 33241, 10, -4 }, { 65321, 10, -4 }, { 55489, 10, -4 }, { 71652, 10, -4 } }, y { { 3867, 10, -3 }, { 17058, 10, -4 }, { -86, 10, -3 }, { -27809, 10, -4 }, { 18992, 10, -4 }, { -8886, 10, -4 }, { -21345, 10, -4 }, { -296, 10, -4 }, { 39487, 10, -4 }, { -19499, 10, -4 }, { 5995, 10, -4 }, { 19464, 10, -4 }, { 6969, 10, -4 }, { 31038, 10, -4 }, { -567, 10, -3 }, { -18813, 10, -4 }, { 20545, 10, -4 }, { 27847, 10, -4 }, { -26073, 10, -4 }, { 29101, 10, -4 }, { -4925, 10, -4 }, { -16963, 10, -4 }, { -1672, 10, -3 }, { 6512, 10, -4 }, { -11027, 10, -4 }, { -13062, 10, -4 }, { -12122, 10, -4 }, { -39575, 10, -4 }, { -30716, 10, -4 }, { -4737, 10, -4 }, { 27992, 10, -4 }, { -9998, 10, -4 }, { 23817, 10, -4 }, { -6911, 10, -4 }, { -17283, 10, -4 }, { 6232, 10, -4 }, { -14383, 10, -4 }, { 913, 10, -3 }, { -1179, 10, -4 }, { 4031, 10, -4 }, { 36761, 10, -4 }, { -8855, 10, -4 }, { 27299, 10, -4 }, { 37079, 10, -4 }, { 21827, 10, -4 }, { 33417, 10, -4 }, { 25603, 10, -4 }, { -26332, 10, -4 }, { -9861, 10, -4 }, { -3437, 10, -4 }, { 13491, 10, -4 }, { 9138, 10, -4 }, { -2977, 10, -4 }, { -20082, 10, -4 }, { -38557, 10, -4 }, { -46837, 10, -4 }, { -44186, 10, -4 }, { -38246, 10, -4 }, { -22784, 10, -4 }, { -35496, 10, -4 }, { -35577, 10, -4 }, { 15249, 10, -4 }, { -7209, 10, -4 }, { -7574, 10, -4 }, { 6083, 10, -4 }, { -25054, 10, -4 }, { 6362, 10, -4 }, { 31084, 10, -4 }, { 14134, 10, -4 }, { 23747, 10, -4 }, { -27606, 10, -4 }, { 14463, 10, -4 }, { -22409, 10, -4 }, { 19416, 10, -4 }, { 108, 10, -3 } }, z { { 1002, 10, -3 }, { -7301, 10, -4 }, { 998, 10, -3 }, { 6514, 10, -4 }, { 9587, 10, -4 }, { 19209, 10, -4 }, { -3477, 10, -4 }, { -30777, 10, -4 }, { -9805, 10, -4 }, { 21691, 10, -4 }, { 4529, 10, -4 }, { 2458, 10, -4 }, { 12735, 10, -4 }, { -1826, 10, -4 }, { 8525, 10, -4 }, { -405, 10, -4 }, { 10112, 10, -4 }, { -2517, 10, -4 }, { -1684, 10, -4 }, { 13437, 10, -4 }, { 10069, 10, -4 }, { -14561, 10, -4 }, { -9932, 10, -4 }, { 28089, 10, -4 }, { -393, 10, -3 }, { -25776, 10, -4 }, { -21932, 10, -4 }, { -9514, 10, -4 }, { 12205, 10, -4 }, { -31883, 10, -4 }, { -13966, 10, -4 }, { 14355, 10, -4 }, { -2768, 10, -3 }, { 8922, 10, -4 }, { 6667, 10, -4 }, { 6293, 10, -4 }, { 1561, 10, -4 }, { 1187, 10, -4 }, { -1179, 10, -4 }, { -5574, 10, -4 }, { -10903, 10, -4 }, { 18616, 10, -4 }, { 18569, 10, -4 }, { -3672, 10, -4 }, { -11402, 10, -4 }, { 12693, 10, -4 }, { 23712, 10, -4 }, { -17664, 10, -4 }, { -14131, 10, -4 }, { 31609, 10, -4 }, { 31242, 10, -4 }, { 33707, 10, -4 }, { -993, 10, -3 }, { -34127, 10, -4 }, { -19637, 10, -4 }, { -4292, 10, -4 }, { -1057, 10, -3 }, { 16515, 10, -4 }, { 19621, 10, -4 }, { 11565, 10, -4 }, { 947, 10, -4 }, { 933, 10, -4 }, { -30867, 10, -4 }, { -42097, 10, -4 }, { -30845, 10, -4 }, { 5491, 10, -4 }, { -24177, 10, -4 }, { -31352, 10, -4 }, { -27369, 10, -4 }, { -34476, 10, -4 }, { 872, 10, -3 }, { 8214, 10, -4 }, { -291, 10, -4 }, { -913, 10, -4 }, { -515, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0096A2F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 20877, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 87085, 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 { "10906281 52 18124885547357259761", "1100329 8 18263933313392954043", "11115154 58 17341208871051149879", "11513181 2 18058446504543817510", "11578080 2 16083051763560445940", "12156800 1 18121814748418232782", "12422481 6 17845396421489146611", "12788726 201 18268690776053234866", "13140716 1 18051982703580840667", "13642711 20 15874738144539061645", "14068700 675 17559655374307184205", "14840074 17 18336836285944259552", "14955137 171 18337964505038659066", "15297060 5 18131076982983848274", "17492 54 17913179015924475989", "22121540 332 16693357725945511571", "23419403 2 16734125611121570136", "2818148 4 17904212764376082539", "35225 105 17701797926621616612", "469060 322 18120907591163950946", "57527452 28 17917703574997129301", "70251023 43 17619331547735184150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74391, 10, -2 }, { 825, 10, -2 }, { 45, 10, -1 }, { 257, 10, -2 }, { 1199, 10, -2 }, { 178, 10, -2 }, { -154, 10, -2 }, { -186, 10, -2 }, { 213, 10, -2 }, { -169, 10, -2 }, { -44, 10, -2 }, { -123, 10, -2 }, { 0, 10, 0 }, { -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 { 1624908, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3956, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.52", "10 -0.57", "12 0.26", "13 0.06", "14 0.26", "15 0.28", "16 0.28", "17 0.28", "19 0.14", "2 -0.41", "20 0.26", "21 0.45", "23 -0.28", "25 0.48", "26 0.42", "27 -0.28", "3 -0.43", "30 0.14", "31 0.66", "32 0.63", "33 0.06", "34 0.09", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.68", "5 -0.68", "6 -0.57", "61 0.4", "62 0.4", "66 0.4", "67 0.4", "7 -0.68", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "8 -0.68", "9 -0.57" } }, { 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 { 68, 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 10 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "3 19 28 29 hydrophobe", "4 1 12 14 20 rings", "6 11 12 13 14 17 18 rings", "6 16 19 22 23 26 27 rings", "6 34 35 36 37 38 39 rings" } } }, count { heavy-atom 39, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }