PC-Compounds ::= { { id { id cid 24983202 }, 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 }, element { s, o, o, o, o, o, 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, 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, 1, 1, 4, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 2, 3, 8, 15, 22, 24, 21, 24, 30, 10, 11, 26, 30, 52, 12, 32, 33, 13, 34, 35, 14, 36, 37, 14, 38, 39, 40, 41, 16, 17, 18, 42, 19, 43, 20, 44, 20, 45, 21, 22, 46, 47, 24, 25, 27, 26, 48, 28, 29, 49, 29, 50, 51, 31, 53, 54, 55 }, order { double, double, single, single, single, single, double, double, double, 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, single, single, single, single, double, single, single, single, double, double, single, single, 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 }, conformers { { x { { -61706, 10, -4 }, { -67814, 10, -4 }, { -62833, 10, -4 }, { 19982, 10, -4 }, { 808, 10, -4 }, { 28165, 10, -4 }, { 95969, 10, -4 }, { -66744, 10, -4 }, { 78504, 10, -4 }, { -64632, 10, -4 }, { -62368, 10, -4 }, { -72526, 10, -4 }, { -7024, 10, -3 }, { -68762, 10, -4 }, { -44554, 10, -4 }, { -35372, 10, -4 }, { -40185, 10, -4 }, { -2182, 10, -3 }, { -26631, 10, -4 }, { -17449, 10, -4 }, { -3319, 10, -4 }, { 6775, 10, -4 }, { 43135, 10, -4 }, { 29812, 10, -4 }, { 5456, 10, -3 }, { 67074, 10, -4 }, { 44224, 10, -4 }, { 68162, 10, -4 }, { 56736, 10, -4 }, { 91792, 10, -4 }, { 101256, 10, -4 }, { -68105, 10, -4 }, { -54027, 10, -4 }, { -51662, 10, -4 }, { -64253, 10, -4 }, { -83265, 10, -4 }, { -70707, 10, -4 }, { -66801, 10, -4 }, { -80857, 10, -4 }, { -58402, 10, -4 }, { -75113, 10, -4 }, { -3856, 10, -3 }, { -47153, 10, -4 }, { -1504, 10, -3 }, { -23475, 10, -4 }, { 6238, 10, -4 }, { 4219, 10, -4 }, { 53775, 10, -4 }, { 35596, 10, -4 }, { 77487, 10, -4 }, { 57577, 10, -4 }, { 76882, 10, -4 }, { 100447, 10, -4 }, { 98811, 10, -4 }, { 111539, 10, -4 } }, y { { -8139, 10, -4 }, { -20469, 10, -4 }, { -3804, 10, -4 }, { -405, 10, -3 }, { -17662, 10, -4 }, { 10941, 10, -4 }, { 348, 10, -4 }, { 4627, 10, -4 }, { 9332, 10, -4 }, { 2275, 10, -4 }, { 18272, 10, -4 }, { 12554, 10, -4 }, { 28774, 10, -4 }, { 26799, 10, -4 }, { -8798, 10, -4 }, { -1077, 10, -4 }, { -17035, 10, -4 }, { -1595, 10, -4 }, { -17552, 10, -4 }, { -9831, 10, -4 }, { -10376, 10, -4 }, { -1885, 10, -4 }, { -128, 10, -4 }, { 3018, 10, -4 }, { 608, 10, -3 }, { 3116, 10, -4 }, { -93, 10, -2 }, { -6056, 10, -4 }, { -12263, 10, -4 }, { 7652, 10, -4 }, { 16232, 10, -4 }, { -773, 10, -3 }, { 3194, 10, -4 }, { 19585, 10, -4 }, { 19772, 10, -4 }, { 11057, 10, -4 }, { 11096, 10, -4 }, { 38799, 10, -4 }, { 28133, 10, -4 }, { 28832, 10, -4 }, { 33957, 10, -4 }, { 543, 10, -3 }, { -23125, 10, -4 }, { 4596, 10, -4 }, { -24043, 10, -4 }, { -474, 10, -3 }, { 8678, 10, -4 }, { 13241, 10, -4 }, { -14363, 10, -4 }, { -8862, 10, -4 }, { -19408, 10, -4 }, { 1589, 10, -3 }, { 1373, 10, -3 }, { 26789, 10, -4 }, { 14472, 10, -4 } }, z { { 1082, 10, -3 }, { 6349, 10, -4 }, { 24576, 10, -4 }, { 27, 10, -4 }, { -12453, 10, -4 }, { 15463, 10, -4 }, { -7787, 10, -4 }, { 549, 10, -4 }, { 5256, 10, -4 }, { -1404, 10, -3 }, { 4732, 10, -4 }, { -22078, 10, -4 }, { -3037, 10, -4 }, { -18098, 10, -4 }, { 6705, 10, -4 }, { 13821, 10, -4 }, { -3671, 10, -4 }, { 10563, 10, -4 }, { -6928, 10, -4 }, { 189, 10, -4 }, { -3203, 10, -4 }, { 4638, 10, -4 }, { 567, 10, -4 }, { 6317, 10, -4 }, { 5619, 10, -4 }, { 215, 10, -4 }, { -9885, 10, -4 }, { -10237, 10, -4 }, { -15287, 10, -4 }, { 1141, 10, -4 }, { 9159, 10, -4 }, { -16809, 10, -4 }, { -16593, 10, -4 }, { 2848, 10, -4 }, { 15407, 10, -4 }, { -20391, 10, -4 }, { -32784, 10, -4 }, { -262, 10, -4 }, { -339, 10, -4 }, { -21074, 10, -4 }, { -23434, 10, -4 }, { 21915, 10, -4 }, { -9359, 10, -4 }, { 16351, 10, -4 }, { -15052, 10, -4 }, { 15202, 10, -4 }, { 3248, 10, -4 }, { 13768, 10, -4 }, { -14116, 10, -4 }, { -14929, 10, -4 }, { -23427, 10, -4 }, { 12871, 10, -4 }, { 19774, 10, -4 }, { 7692, 10, -4 }, { 5879, 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 "017D36A200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 670853, 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 { 45692, 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 { "10299344 5 14851606600510574402", "10533779 1 17243003572441385949", "10554248 39 17418098715171105148", "10625338 86 18334579040344216173", "10763959 59 18411981360378363509", "11181472 205 18187927219356650056", "11315181 36 17418098740840694995", "11456790 92 14634867544597898172", "11578821 258 18342179998677214176", "12089408 11 16588025728144803138", "12664476 115 18409731773132050193", "12838862 33 17561072610957875450", "13553643 46 18343018918081557488", "13782708 43 12103554278418662111", "14150023 24 18409726258051838938", "14251764 18 16845577513367443858", "14251764 46 15719388464567437795", "14856354 85 16588032333678456307", "15142383 8 18408602553162480076", "15152005 1 11237702126258549533", "15183329 4 17417809522006145023", "15350500 55 18410571765049102374", "15461852 350 13901907821391117928", "15554971 5 16588027948005020854", "15604295 49 18337103566640242844", "16728433 281 18268431230879935649", "17093844 174 18187085066284830835", "1818759 1 10737282425488710536", "20982279 24 10881953914840691480", "22288116 15 15339112451606885493", "23522609 53 14924814228019455111", "23559900 14 17417807387333689323", "3525247 18 16957298683740334485", "4015057 19 16630236013821347787", "4073 2 18200599228353759790", "4169191 19 17917716781631388491", "437795 83 17845935130985285905", "44802255 64 18413101750501718055", "5104073 3 11819538308560484709", "59682541 35 11386369257906371302", "6009941 240 18411703222781237210", "6201320 215 17896023370293157196", "636775 8 14476951329662217805", "6691757 9 15051737533376035591", "9953998 17 8214146283478562023" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59664, 10, -2 }, { 3309, 10, -2 }, { 21, 10, -1 }, { 164, 10, -2 }, { 5016, 10, -2 }, { 101, 10, -2 }, { -11, 10, -2 }, { 1664, 10, -2 }, { -2, 10, 0 }, { -478, 10, -2 }, { -54, 10, -2 }, { -216, 10, -2 }, { 16, 10, -2 }, { 372, 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 { 1250201, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3355, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 31, 87, 130, 21, 26, 76, 143, 44, 75, 90, 19, 61, 39, 63, 138, 142, 53, 144, 82, 99, 58, 60, 47, 101, 78, 25, 123, 4, 111, 118, 110, 113, 65, 115, 133, 119, 72, 24, 77, 52, 104, 81, 20, 129, 109, 43, 108, 13, 36, 89, 94, 59, 66, 3, 62, 64, 40, 5, 107, 135, 96, 79, 91, 56, 9, 116, 23, 121, 68, 49, 7, 51, 29, 95, 92, 140, 15, 18, 88, 14, 55, 85, 84, 10, 48, 11, 69, 114, 80, 73, 1, 105, 27, 12, 38, 42, 22, 67, 33, 120, 106, 100, 124, 102, 35, 50, 34, 41, 70, 125, 131, 136, 57, 128, 54, 86, 45, 126, 74, 71, 16, 97, 122, 132, 117, 37, 98, 93, 112, 141, 28, 139, 32, 127, 17, 137, 83, 103, 46, 6, 30, 134 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.45", "10 0.36", "11 0.36", "15 -0.01", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.09", "21 0.42", "22 0.34", "23 0.09", "24 0.63", "25 -0.15", "26 0.12", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.57", "31 0.06", "4 -0.43", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.37", "6 -0.57", "7 -0.57", "8 -0.85", "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 { 102, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "6 15 16 17 18 19 20 rings", "6 23 25 26 27 28 29 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 31, 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 4 } } }