PC-Compounds ::= { { id { id cid 162056 }, 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 { o, 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 14, 6, 8, 9, 4, 13, 14, 5, 7, 28, 8, 10, 29, 7, 11, 30, 31, 32, 33, 34, 12, 35, 36, 37, 38, 39, 40, 41, 42, 15, 43, 44, 17, 18, 16, 20, 21, 19, 45, 46, 22, 47, 23, 48, 49, 50, 51, 25, 52, 26, 53, 24, 54, 24, 55, 56, 27, 57, 27, 58, 59 }, 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, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 7, below 28, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 10, below 29, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 7, bottom 11, below 30, 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 { { -37899, 10, -4 }, { 12944, 10, -4 }, { -28807, 10, -4 }, { -14982, 10, -4 }, { -9541, 10, -4 }, { 8561, 10, -4 }, { -6472, 10, -4 }, { 5641, 10, -4 }, { 27377, 10, -4 }, { -166, 10, -2 }, { 1186, 10, -3 }, { 34973, 10, -4 }, { -32207, 10, -4 }, { -39262, 10, -4 }, { 49893, 10, -4 }, { -53235, 10, -4 }, { -3187, 10, -3 }, { -35483, 10, -4 }, { -63964, 10, -4 }, { 5688, 10, -3 }, { 5638, 10, -3 }, { -35114, 10, -4 }, { -38726, 10, -4 }, { -38541, 10, -4 }, { 70681, 10, -4 }, { 7018, 10, -3 }, { 77331, 10, -4 }, { -14376, 10, -4 }, { -10954, 10, -4 }, { 13104, 10, -4 }, { -7504, 10, -4 }, { -9951, 10, -4 }, { 7729, 10, -4 }, { 9122, 10, -4 }, { 30078, 10, -4 }, { 30539, 10, -4 }, { -27462, 10, -4 }, { -13183, 10, -4 }, { -14391, 10, -4 }, { 22658, 10, -4 }, { 7944, 10, -4 }, { 7519, 10, -4 }, { 32984, 10, -4 }, { 31959, 10, -4 }, { -55758, 10, -4 }, { -53459, 10, -4 }, { -29368, 10, -4 }, { -35938, 10, -4 }, { -7379, 10, -3 }, { -61995, 10, -4 }, { -64385, 10, -4 }, { 51795, 10, -4 }, { 50896, 10, -4 }, { -35009, 10, -4 }, { -41456, 10, -4 }, { -41089, 10, -4 }, { 76248, 10, -4 }, { 75359, 10, -4 }, { 88076, 10, -4 } }, y { { -27758, 10, -4 }, { -1227, 10, -4 }, { -592, 10, -3 }, { -9611, 10, -4 }, { -4098, 10, -4 }, { -7134, 10, -4 }, { -4515, 10, -4 }, { -6461, 10, -4 }, { -2122, 10, -4 }, { -10305, 10, -4 }, { -2202, 10, -3 }, { 3772, 10, -4 }, { 8263, 10, -4 }, { -15502, 10, -4 }, { 3113, 10, -4 }, { -9609, 10, -4 }, { 14261, 10, -4 }, { 14559, 10, -4 }, { -20263, 10, -4 }, { -8072, 10, -4 }, { 13699, 10, -4 }, { 2781, 10, -3 }, { 28109, 10, -4 }, { 34735, 10, -4 }, { -8683, 10, -4 }, { 13086, 10, -4 }, { 1894, 10, -4 }, { -2056, 10, -3 }, { 6764, 10, -4 }, { -1718, 10, -4 }, { 6338, 10, -4 }, { -8976, 10, -4 }, { -17135, 10, -4 }, { -1347, 10, -4 }, { 3537, 10, -4 }, { -12477, 10, -4 }, { -9292, 10, -4 }, { -5578, 10, -4 }, { -21015, 10, -4 }, { -23786, 10, -4 }, { -25587, 10, -4 }, { -28311, 10, -4 }, { -1536, 10, -4 }, { 14194, 10, -4 }, { -3635, 10, -4 }, { -3233, 10, -4 }, { 8885, 10, -4 }, { 9535, 10, -4 }, { -15607, 10, -4 }, { -26487, 10, -4 }, { -26831, 10, -4 }, { -16378, 10, -4 }, { 22449, 10, -4 }, { 32959, 10, -4 }, { 33488, 10, -4 }, { 4528, 10, -3 }, { -174, 10, -2 }, { 21318, 10, -4 }, { 1416, 10, -4 } }, z { { 1832, 10, -4 }, { -4364, 10, -4 }, { 722, 10, -4 }, { -1418, 10, -4 }, { -14749, 10, -4 }, { 8396, 10, -4 }, { 10282, 10, -4 }, { -15952, 10, -4 }, { -6412, 10, -4 }, { -26859, 10, -4 }, { 10269, 10, -4 }, { 5479, 10, -4 }, { 1411, 10, -4 }, { 2189, 10, -4 }, { 339, 10, -3 }, { 3895, 10, -4 }, { 13653, 10, -4 }, { -10233, 10, -4 }, { 5564, 10, -4 }, { 7677, 10, -4 }, { -2787, 10, -4 }, { 14314, 10, -4 }, { -9573, 10, -4 }, { 2702, 10, -4 }, { 5745, 10, -4 }, { -472, 10, -3 }, { -454, 10, -4 }, { -1647, 10, -4 }, { -15221, 10, -4 }, { 16763, 10, -4 }, { 11434, 10, -4 }, { 19689, 10, -4 }, { -17417, 10, -4 }, { -25025, 10, -4 }, { -15428, 10, -4 }, { -8226, 10, -4 }, { -26417, 10, -4 }, { -3613, 10, -3 }, { -27575, 10, -4 }, { 10394, 10, -4 }, { 19863, 10, -4 }, { 2445, 10, -4 }, { 14847, 10, -4 }, { 7181, 10, -4 }, { -492, 10, -3 }, { 12784, 10, -4 }, { 22738, 10, -4 }, { -19806, 10, -4 }, { 6807, 10, -4 }, { 14357, 10, -4 }, { -3188, 10, -4 }, { 12488, 10, -4 }, { -616, 10, -3 }, { 23877, 10, -4 }, { -18604, 10, -4 }, { 322, 10, -3 }, { 9058, 10, -4 }, { -9553, 10, -4 }, { -1963, 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 "0002790800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 913047, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "100830 39 18410292476290334032", "10290309 65 17632024052299387254", "10369192 42 17060631000980904701", "105312 117 17346877823701548580", "11101153 10 18263365956793147829", "11135926 11 14692295006587993540", "11315181 36 17821729450727799285", "12107183 9 17902785263497333266", "12107698 1 18341612667460582913", "12166972 35 18188211004577769380", "12596602 18 18259983777811535864", "12616971 3 14189574178290199792", "13073987 5 18335135402239422114", "13583140 156 18271798008465961239", "13631057 29 18409444826050584147", "14068700 675 18188492518467297991", "14856354 85 18339647853067051983", "15183329 4 17203604874918409532", "15876981 60 18334860540922017293", "17844677 252 18409735092809356328", "20281389 69 18341894100268401008", "21033648 144 18195244421536164029", "21033648 29 17346306086091805552", "21130935 74 18334005078944104730", "21236236 1 18334294266557951952", "21756936 100 18343014476018794495", "22956985 138 17255968295763220179", "23081809 10 17748828510624673058", "23198884 109 18187365450112826338", "23522609 53 17677635102714745500", "249057 25 18041290940721936356", "2838139 119 18059285466613255952", "497634 4 18040990756572135391", "5104073 3 18042410135957924762", "9996256 80 18335138704816181898" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 53982, 10, -2 }, { 1793, 10, -2 }, { 286, 10, -2 }, { 15, 10, -1 }, { 3173, 10, -2 }, { 171, 10, -2 }, { -75, 10, -2 }, { 184, 10, -2 }, { 264, 10, -2 }, { -568, 10, -2 }, { 48, 10, -2 }, { -97, 10, -2 }, { -1, 10, -1 }, { -58, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1130509, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3028, 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, 34, 108, 60, 3, 42, 115, 61, 19, 103, 47, 110, 23, 53, 109, 95, 13, 105, 10, 101, 9, 122, 80, 84, 106, 79, 43, 89, 14, 11, 54, 91, 63, 72, 100, 26, 97, 117, 64, 113, 88, 25, 58, 44, 94, 104, 40, 50, 2, 107, 48, 8, 85, 45, 93, 83, 6, 99, 16, 12, 65, 96, 49, 82, 7, 75, 81, 73, 30, 20, 68, 70, 15, 92, 32, 18, 28, 62, 77, 120, 78, 5, 66, 118, 36, 52, 76, 102, 56, 112, 90, 27, 38, 17, 55, 57, 69, 74, 35, 41, 4, 71, 29, 22, 37, 121, 119, 24, 98, 111, 21, 87, 51, 114, 67, 59, 46, 31, 39, 33, 116, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "12 0.14", "13 0.12", "14 0.57", "15 -0.14", "16 0.06", "17 -0.15", "18 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.48", "4 0.3", "47 0.15", "48 0.15", "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 0.27", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 82, 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 { "6", "1 1 acceptor", "1 19 hydrophobe", "1 2 cation", "6 13 17 18 22 23 24 rings", "6 15 20 21 25 26 27 rings", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }