PC-Compounds ::= { { id { id cid 9324132 }, 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 }, element { s, o, o, n, n, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 22, 25, 13, 19, 6, 13, 27, 7, 19, 30, 7, 9, 11, 9, 12, 15, 26, 13, 14, 16, 12, 28, 29, 17, 18, 31, 32, 33, 20, 34, 21, 35, 36, 37, 38, 22, 21, 39, 40, 23, 24, 41, 25, 42, 43 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 19894, 10, -4 }, { -29908, 10, -4 }, { 41768, 10, -4 }, { -9411, 10, -4 }, { 1844, 10, -3 }, { 51, 10, -4 }, { 13621, 10, -4 }, { 4488, 10, -4 }, { -4639, 10, -4 }, { -3051, 10, -3 }, { 2275, 10, -3 }, { 18182, 10, -4 }, { -2339, 10, -3 }, { -34318, 10, -4 }, { -391, 10, -4 }, { -33502, 10, -4 }, { -41118, 10, -4 }, { -31241, 10, -4 }, { 31765, 10, -4 }, { -40303, 10, -4 }, { -44112, 10, -4 }, { 33711, 10, -4 }, { 45399, 10, -4 }, { 43102, 10, -4 }, { 29671, 10, -4 }, { -15048, 10, -4 }, { -5651, 10, -4 }, { 33488, 10, -4 }, { 254, 10, -2 }, { 11491, 10, -4 }, { -5301, 10, -4 }, { -7513, 10, -4 }, { 7796, 10, -4 }, { -30585, 10, -4 }, { -44155, 10, -4 }, { -20414, 10, -4 }, { -35343, 10, -4 }, { -35602, 10, -4 }, { -42632, 10, -4 }, { -49405, 10, -4 }, { 55208, 10, -4 }, { 50906, 10, -4 }, { 25133, 10, -4 } }, y { { -27181, 10, -4 }, { 18229, 10, -4 }, { 4271, 10, -4 }, { 6814, 10, -4 }, { 1453, 10, -4 }, { 17352, 10, -4 }, { 14577, 10, -4 }, { 40936, 10, -4 }, { 30392, 10, -4 }, { -5019, 10, -4 }, { 25119, 10, -4 }, { 38298, 10, -4 }, { 7675, 10, -4 }, { -11691, 10, -4 }, { 55029, 10, -4 }, { -10496, 10, -4 }, { -23842, 10, -4 }, { -6049, 10, -4 }, { -2815, 10, -4 }, { -22646, 10, -4 }, { -29319, 10, -4 }, { -1755, 10, -3 }, { -24121, 10, -4 }, { -38183, 10, -4 }, { -41235, 10, -4 }, { 33226, 10, -4 }, { -2605, 10, -4 }, { 23997, 10, -4 }, { 4642, 10, -3 }, { -5924, 10, -4 }, { 573, 10, -2 }, { 56632, 10, -4 }, { 62174, 10, -4 }, { -5394, 10, -4 }, { -29177, 10, -4 }, { -5464, 10, -4 }, { -12255, 10, -4 }, { 3936, 10, -4 }, { -26912, 10, -4 }, { -3878, 10, -3 }, { -19549, 10, -4 }, { -4568, 10, -3 }, { -51045, 10, -4 } }, z { { 138, 10, -4 }, { 1421, 10, -4 }, { -141, 10, -4 }, { 1066, 10, -4 }, { 458, 10, -4 }, { 735, 10, -4 }, { 439, 10, -4 }, { 371, 10, -4 }, { 706, 10, -4 }, { 1961, 10, -4 }, { 106, 10, -4 }, { 72, 10, -4 }, { 1381, 10, -4 }, { -9681, 10, -4 }, { 344, 10, -4 }, { 14435, 10, -4 }, { -8848, 10, -4 }, { -23171, 10, -4 }, { 178, 10, -4 }, { 15268, 10, -4 }, { 3627, 10, -4 }, { -8, 10, -4 }, { -282, 10, -4 }, { -39, 10, -3 }, { -183, 10, -4 }, { 912, 10, -4 }, { 1118, 10, -4 }, { -141, 10, -4 }, { -198, 10, -4 }, { 659, 10, -4 }, { -9174, 10, -4 }, { 8507, 10, -4 }, { 1714, 10, -4 }, { 23581, 10, -4 }, { -17816, 10, -4 }, { -24698, 10, -4 }, { -31212, 10, -4 }, { -2426, 10, -3 }, { 2498, 10, -3 }, { 4278, 10, -4 }, { -408, 10, -4 }, { -607, 10, -4 }, { -205, 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 "008E466400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 825559, 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 { 35525, 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 { "10622 236 17701518822831500871", "10940486 97 17614296464054428934", "11014199 57 18339084791528513170", "12107183 9 18269856254637443057", "12553582 1 18411421691726877558", "12788726 201 17832130637532309219", "1361 2 17545884188748718283", "138480 1 18410576218740374834", "13911987 19 17972904702420396276", "14251757 5 18046909268761005183", "14659021 117 17977082584259167474", "14844126 61 17831580877534425506", "14863182 85 18120659299463954028", "14866123 147 17762620586324662977", "16628084 112 17542217961740942919", "16719943 64 17328585020858275386", "17138139 8 16333553927556722103", "17859628 70 18121508113655120035", "17859628 97 16535671033909141058", "19427546 62 17257090896913542145", "19930381 70 18265615579422125099", "20028762 73 17767967893701572854", "20101258 96 18339371751146695434", "20645477 70 18046895254725901297", "20775438 99 17762848391538171869", "20775530 9 18334861588799006930", "21133410 171 17395804914312299379", "21133410 38 17333393679683025011", "21133665 82 16324284413375552062", "21315759 227 18186235151727663914", "21796203 349 18119559714721131226", "22440779 20 16952569877622700257", "22849339 104 17476942159676192910", "229767 44 17910128910318009041", "23559900 14 18265604558725778609", "23845131 108 16972515327345492921", "3421961 26 18339083790679469753", "3737641 26 18340780264666106438", "4015057 19 18337654379099722143", "4616759 239 17553741986494652834", "463206 1 18264211322315459506", "5265222 85 16825607886978589830", "5309563 4 18411140246683510854", "59025328 239 17698116847226984085", "613672 6 18265876026043847050", "6669772 16 17908433798770058108", "70251023 43 18339069523568420875", "86090 222 17242470527564134931" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49664, 10, -2 }, { 919, 10, -2 }, { 714, 10, -2 }, { 109, 10, -2 }, { 128, 10, -2 }, { 623, 10, -2 }, { 3, 10, -1 }, { -124, 10, -1 }, { -8, 10, -2 }, { -482, 10, -2 }, { -34, 10, -2 }, { 167, 10, -2 }, { -57, 10, -2 }, { 32, 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 { 1068171, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2746, 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 { 2, 49, 46, 38, 27, 18, 3, 47, 48, 6, 30, 29, 16, 4, 11, 45, 41, 43, 44, 1, 19, 39, 42, 17, 36, 32, 15, 5, 33, 35, 10, 8, 25, 40, 31, 9, 37, 7, 26, 22, 12, 13, 34, 28, 20, 21, 14, 24, 23 } } } } }, 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 -0.08", "10 0.09", "11 -0.15", "12 -0.15", "13 0.54", "14 -0.14", "15 0.14", "16 -0.15", "17 -0.15", "18 0.14", "19 0.71", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.05", "23 -0.15", "24 -0.15", "25 -0.11", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "34 0.15", "35 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.55", "6 0.12", "7 0.12", "8 -0.14", "9 -0.15" } }, { 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 { 6, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 1 22 23 24 25 rings", "6 10 14 16 17 20 21 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 25, 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 } } }