PC-Compounds ::= { { id { id cid 6218879 }, 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 { cl, cl, s, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 27, 28, 15, 18, 10, 20, 11, 32, 24, 16, 18, 23, 24, 42, 12, 13, 17, 11, 14, 12, 33, 14, 34, 35, 16, 21, 22, 19, 36, 19, 37, 24, 38, 39, 25, 40, 26, 41, 27, 28, 26, 43, 44, 29, 30, 31, 45, 31, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 9, lbottom 36, right 19, rtop 37, rbottom 18, parity opposite, type planar } }, 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 { { -72493, 10, -4 }, { -54537, 10, -4 }, { 60829, 10, -4 }, { -22156, 10, -4 }, { -7627, 10, -4 }, { -46535, 10, -4 }, { 62319, 10, -4 }, { -51419, 10, -4 }, { 18701, 10, -4 }, { -8684, 10, -4 }, { -1391, 10, -4 }, { 12399, 10, -4 }, { 11606, 10, -4 }, { -2185, 10, -4 }, { 76413, 10, -4 }, { 75209, 10, -4 }, { 33279, 10, -4 }, { 5401, 10, -3 }, { 40057, 10, -4 }, { -2975, 10, -3 }, { 88811, 10, -4 }, { 86841, 10, -4 }, { -64784, 10, -4 }, { -43531, 10, -4 }, { 100165, 10, -4 }, { 99216, 10, -4 }, { -75212, 10, -4 }, { -6727, 10, -3 }, { -88385, 10, -4 }, { -80444, 10, -4 }, { -91001, 10, -4 }, { -12452, 10, -4 }, { 1801, 10, -3 }, { 16267, 10, -4 }, { -7425, 10, -4 }, { 38673, 10, -4 }, { 34576, 10, -4 }, { -25321, 10, -4 }, { -30734, 10, -4 }, { 89629, 10, -4 }, { 86213, 10, -4 }, { -47787, 10, -4 }, { 10986, 10, -3 }, { 108156, 10, -4 }, { -96729, 10, -4 }, { -82659, 10, -4 }, { -101258, 10, -4 }, { -4177, 10, -4 }, { -17222, 10, -4 }, { -19873, 10, -4 } }, y { { -379, 10, -4 }, { -1837, 10, -3 }, { -21088, 10, -4 }, { 13451, 10, -4 }, { 31772, 10, -4 }, { 14301, 10, -4 }, { 4072, 10, -4 }, { -7774, 10, -4 }, { 9036, 10, -4 }, { 1207, 10, -3 }, { 21262, 10, -4 }, { 19734, 10, -4 }, { -177, 10, -4 }, { 135, 10, -3 }, { -14657, 10, -4 }, { -988, 10, -4 }, { 7421, 10, -4 }, { -5564, 10, -4 }, { -4141, 10, -4 }, { 1499, 10, -4 }, { -21235, 10, -4 }, { 6334, 10, -4 }, { -9525, 10, -4 }, { 3585, 10, -4 }, { -13757, 10, -4 }, { -15, 10, -3 }, { -6387, 10, -4 }, { -14338, 10, -4 }, { -8095, 10, -4 }, { -16048, 10, -4 }, { -12926, 10, -4 }, { 29713, 10, -4 }, { 26939, 10, -4 }, { -8484, 10, -4 }, { -5829, 10, -4 }, { 16351, 10, -4 }, { -13108, 10, -4 }, { -7013, 10, -4 }, { -714, 10, -4 }, { -31856, 10, -4 }, { 16968, 10, -4 }, { -1543, 10, -3 }, { -18655, 10, -4 }, { 5504, 10, -4 }, { -5712, 10, -4 }, { -19805, 10, -4 }, { -14256, 10, -4 }, { 27359, 10, -4 }, { 38951, 10, -4 }, { 21668, 10, -4 } }, z { { 25059, 10, -4 }, { -2328, 10, -3 }, { 437, 10, -3 }, { 7652, 10, -4 }, { -7376, 10, -4 }, { -1707, 10, -4 }, { -1103, 10, -4 }, { 4778, 10, -4 }, { 3355, 10, -4 }, { 6188, 10, -4 }, { -1356, 10, -4 }, { -2781, 10, -4 }, { 1088, 10, -3 }, { 12306, 10, -4 }, { 754, 10, -4 }, { -1925, 10, -4 }, { 185, 10, -3 }, { 2121, 10, -4 }, { 385, 10, -3 }, { 9359, 10, -4 }, { 318, 10, -4 }, { -5151, 10, -4 }, { 472, 10, -4 }, { 3469, 10, -4 }, { -29, 10, -2 }, { -5602, 10, -4 }, { 908, 10, -3 }, { -12307, 10, -4 }, { 4824, 10, -4 }, { -16562, 10, -4 }, { -7997, 10, -4 }, { -20639, 10, -4 }, { -8683, 10, -4 }, { 1608, 10, -3 }, { 18548, 10, -4 }, { -1247, 10, -4 }, { 6611, 10, -4 }, { 4024, 10, -4 }, { 20042, 10, -4 }, { 2416, 10, -4 }, { -728, 10, -3 }, { 10413, 10, -4 }, { -3292, 10, -4 }, { -8086, 10, -4 }, { 11371, 10, -4 }, { -2652, 10, -3 }, { -11311, 10, -4 }, { -27408, 10, -4 }, { -24023, 10, -4 }, { -20834, 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 "005EE47F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1220108, 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 { 45759, 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 12751242497606938507", "10076449 9 18040714770785038821", "10162869 55 18259705606566437332", "10190206 1 16298381327978392741", "10299344 5 18131915965937363986", "10533779 47 13182754657632356772", "11061554 47 11530480060900648974", "11135609 99 17774718779153080039", "11135926 11 17603874377374795011", "11181472 205 11097855160932383786", "11273773 42 10881399846899756297", "11497681 19 18410573942913967198", "11672396 167 17969216752028161938", "12082328 90 17821445729783912063", "12522641 24 17774718770996078488", "12539745 222 17560805394634551313", "13974486 27 16410724894925325615", "14068700 675 18060422434745688529", "14118638 360 17168422659045351352", "14344974 52 14418423230002895011", "14428016 86 8935003672278686432", "150020 25 16660647379610123252", "15198563 99 17386001724251376684", "15247644 1 17346599681609365359", "155225 1 11530476732152826791", "15690457 1 18273495667884424082", "15706992 2 8358257085432822803", "15776043 110 13901909990656122786", "1818759 1 18131072636398219070", "18603816 31 17703782670228521375", "2026 5 18340769226621923822", "21267235 1 18261115184077597985", "21792938 703 18192991737207291739", "21792961 116 17095243614085559793", "22224240 67 11600008756492443081", "232437 2 18202003235054051178", "23389318 12 18333734633200147460", "23576562 1 16298959791248036063", "249057 3 16009039409963489826", "306946 40 15936692666644238156", "3178227 256 13470689260903439994", "3711267 37 9007061296113334539", "397638 26 12895067435797754351", "3991529 128 12751232658349047746", "4339292 15 18334008368651097882", "44389302 135 17774723053268876262", "44802255 64 15357693098721022611", "4516262 110 8646501695691742409", "5219985 9 18341895199189367137", "54039377 194 18410856590585788639", "5470011 282 17312828190799552710", "57303763 39 16916778661167714574", "5758199 1 9439407930303904969", "5937810 71 15574984028335976031", "59682541 35 14117519843868841282", "5969126 39 18261107452524886317", "6081469 158 17530683208813887742", "9953998 17 12895348902585664797", "9962374 69 18272647978705092776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63856, 10, -2 }, { 3711, 10, -2 }, { 246, 10, -2 }, { 156, 10, -2 }, { 2794, 10, -2 }, { 114, 10, -2 }, { -22, 10, -2 }, { -2629, 10, -2 }, { -399, 10, -2 }, { 5, 10, -2 }, { -122, 10, -2 }, { -408, 10, -2 }, { -3, 10, -2 }, { -2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1361736, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3567, 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 { 2, 86, 143, 73, 94, 134, 153, 141, 17, 113, 85, 138, 139, 37, 118, 29, 137, 13, 122, 34, 144, 117, 61, 105, 131, 18, 66, 33, 14, 123, 116, 67, 124, 107, 3, 74, 92, 125, 78, 101, 72, 57, 70, 154, 38, 106, 102, 27, 147, 47, 150, 136, 9, 114, 12, 22, 21, 129, 35, 99, 80, 120, 140, 15, 87, 146, 82, 55, 133, 48, 142, 32, 132, 46, 1, 145, 52, 88, 60, 79, 54, 51, 103, 96, 19, 26, 127, 71, 128, 119, 64, 77, 130, 121, 109, 62, 56, 108, 83, 68, 69, 75, 104, 84, 63, 50, 45, 23, 6, 148, 43, 30, 10, 100, 42, 81, 49, 11, 151, 149, 89, 98, 44, 152, 16, 110, 76, 53, 25, 115, 111, 5, 39, 90, 28, 58, 8, 31, 40, 7, 97, 93, 155, 36, 91, 135, 95, 20, 41, 59, 65, 112, 24, 4, 126 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.18", "10 0.08", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.04", "16 0.23", "17 -0.18", "18 0.33", "19 -0.11", "2 -0.18", "20 0.34", "21 -0.15", "22 -0.15", "23 0.12", "24 0.57", "25 -0.15", "26 -0.15", "27 0.18", "28 0.18", "29 -0.15", "3 -0.08", "30 -0.15", "31 -0.15", "32 0.28", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.36", "6 -0.57", "7 -0.57", "8 -0.55", "9 0.03" } }, { 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 { 8, 10, 0 } }, { 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "5 3 7 15 16 18 rings", "6 15 16 21 22 25 26 rings", "6 23 27 28 29 30 31 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }