PC-Compounds ::= { { id { id cid 70563337 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23 }, aid2 { 11, 21, 15, 41, 11, 15, 22, 45, 22, 8, 9, 11, 15, 12, 13, 16, 24, 25, 14, 17, 18, 17, 26, 18, 27, 19, 28, 29, 30, 31, 32, 33, 34, 20, 35, 36, 22, 37, 38, 23, 39, 40, 42, 43, 44 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 15, 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 }, conformers { { x { { 21829, 10, -4 }, { 31611, 10, -4 }, { 35599, 10, -4 }, { 40942, 10, -4 }, { -76576, 10, -4 }, { -59739, 10, -4 }, { 26606, 10, -4 }, { 11491, 10, -4 }, { 3278, 10, -3 }, { -15838, 10, -4 }, { 28749, 10, -4 }, { 4452, 10, -4 }, { 4866, 10, -4 }, { -30451, 10, -4 }, { 3393, 10, -3 }, { 4775, 10, -3 }, { -9212, 10, -4 }, { -8799, 10, -4 }, { -39625, 10, -4 }, { -54556, 10, -4 }, { 22952, 10, -4 }, { -63533, 10, -4 }, { 14774, 10, -4 }, { 31308, 10, -4 }, { 27757, 10, -4 }, { 9119, 10, -4 }, { 10189, 10, -4 }, { -33027, 10, -4 }, { -32714, 10, -4 }, { 49984, 10, -4 }, { 53574, 10, -4 }, { 51227, 10, -4 }, { -14596, 10, -4 }, { -13852, 10, -4 }, { -37052, 10, -4 }, { -37613, 10, -4 }, { -5729, 10, -3 }, { -56564, 10, -4 }, { 19202, 10, -4 }, { 33464, 10, -4 }, { 36212, 10, -4 }, { 18289, 10, -4 }, { 4265, 10, -4 }, { 15406, 10, -4 }, { -82392, 10, -4 } }, y { { -19851, 10, -4 }, { 27067, 10, -4 }, { -11875, 10, -4 }, { 14309, 10, -4 }, { -2431, 10, -4 }, { -17498, 10, -4 }, { 36, 10, -2 }, { 6722, 10, -4 }, { 2272, 10, -4 }, { 12306, 10, -4 }, { -10061, 10, -4 }, { 7934, 10, -4 }, { 8301, 10, -4 }, { 15284, 10, -4 }, { 15215, 10, -4 }, { -819, 10, -4 }, { 10726, 10, -4 }, { 11092, 10, -4 }, { 2898, 10, -4 }, { 6285, 10, -4 }, { -33019, 10, -4 }, { -5877, 10, -4 }, { -42581, 10, -4 }, { 11557, 10, -4 }, { -567, 10, -3 }, { 6791, 10, -4 }, { 7365, 10, -4 }, { 21397, 10, -4 }, { 21643, 10, -4 }, { -10356, 10, -4 }, { 7036, 10, -4 }, { -1519, 10, -4 }, { 11624, 10, -4 }, { 12273, 10, -4 }, { -3272, 10, -4 }, { -3347, 10, -4 }, { 12042, 10, -4 }, { 12383, 10, -4 }, { -33016, 10, -4 }, { -36108, 10, -4 }, { 34503, 10, -4 }, { -42555, 10, -4 }, { -3951, 10, -3 }, { -5277, 10, -3 }, { -10308, 10, -4 } }, z { { 1304, 10, -4 }, { 855, 10, -4 }, { -15296, 10, -4 }, { -15391, 10, -4 }, { -2188, 10, -4 }, { -164, 10, -4 }, { 1612, 10, -4 }, { 1397, 10, -4 }, { 15902, 10, -4 }, { 1014, 10, -4 }, { -531, 10, -3 }, { 13379, 10, -4 }, { -10775, 10, -4 }, { 814, 10, -4 }, { -5412, 10, -4 }, { 16122, 10, -4 }, { 13186, 10, -4 }, { -10967, 10, -4 }, { 476, 10, -4 }, { -6, 10, -4 }, { -4181, 10, -4 }, { -609, 10, -4 }, { 4237, 10, -4 }, { 21576, 10, -4 }, { 21578, 10, -4 }, { 23097, 10, -4 }, { -20203, 10, -4 }, { 9567, 10, -4 }, { -785, 10, -3 }, { 11251, 10, -4 }, { 11219, 10, -4 }, { 26484, 10, -4 }, { 22585, 10, -4 }, { -20516, 10, -4 }, { -8234, 10, -4 }, { 9278, 10, -4 }, { 8906, 10, -4 }, { -8888, 10, -4 }, { -14475, 10, -4 }, { -4131, 10, -4 }, { -3589, 10, -4 }, { 14607, 10, -4 }, { 4438, 10, -4 }, { 316, 10, -4 }, { -2782, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434B60900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 469449, 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 { 45799, 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 { "10763959 59 7925636639414911219", "11796584 16 18409160005536670155", "12236239 1 17821444673786816801", "12596602 18 16988844986605298739", "13150687 139 17970092087504854220", "13167823 11 18272654520019496861", "13533116 47 18342740689777316131", "13583140 156 17916565567245754329", "13878862 14 10735594614767887819", "14863182 85 18342453712810648014", "15183329 4 12324232850919996693", "15348495 7 11167931486240058997", "15537594 2 18060136570417467439", "17492 89 18196933271301215531", "17844677 252 18410297987055342525", "20645477 70 18260266321892075129", "21033648 29 13614240322758626243", "212847 35 11095887072544177753", "21285901 2 17603302635760403549", "21503847 285 9367337146126050851", "22224240 67 18271513287026536944", "22289505 5 8790887406145031322", "235170 7 17894905214195667719", "23559900 14 18195521493754339673", "239999 70 18130793347464611582", "25222932 49 17845644971621087023", "3004659 81 18260831488328202453", "3060560 45 18335150791144277612", "33382 64 18412831257550063259", "4340502 62 18201430398275461280", "5104073 3 17631451168571250665", "6433294 58 18339360760785002703", "7495541 125 18272365425655284993", "7970288 3 17548703975948636423" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43811, 10, -2 }, { 1318, 10, -2 }, { 313, 10, -2 }, { 131, 10, -2 }, { 2995, 10, -2 }, { 435, 10, -2 }, { 13, 10, -2 }, { 248, 10, -2 }, { -5, 10, -2 }, { -313, 10, -2 }, { -16, 10, -2 }, { -161, 10, -2 }, { -28, 10, -2 }, { -12, 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 { 894113, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2524, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 51, 76, 47, 70, 27, 38, 69, 63, 14, 34, 74, 77, 40, 30, 56, 57, 72, 23, 28, 60, 54, 75, 41, 68, 44, 58, 33, 61, 39, 52, 12, 53, 59, 17, 55, 66, 73, 46, 25, 62, 43, 71, 48, 19, 16, 67, 49, 42, 50, 65, 36, 45, 37, 32, 64, 6, 21, 13, 35, 11, 24, 31, 2, 18, 15, 8, 22, 20, 26, 10, 7, 3, 4, 29, 9, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.43", "10 -0.14", "11 0.66", "12 -0.15", "13 -0.15", "14 0.14", "15 0.66", "17 -0.15", "18 -0.15", "2 -0.65", "20 0.06", "21 0.28", "22 0.66", "26 0.15", "27 0.15", "3 -0.57", "33 0.15", "34 0.15", "4 -0.57", "41 0.5", "45 0.5", "5 -0.65", "6 -0.57", "7 0.27", "8 -0.14" } }, { 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 { 1, 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 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 2 4 15 anion", "3 5 6 22 anion", "6 8 10 12 13 17 18 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }