PC-Compounds ::= { { id { id cid 60611266 }, 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 }, element { s, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 16, 19, 10, 15, 28, 15, 8, 9, 12, 10, 13, 39, 16, 22, 10, 11, 30, 15, 31, 32, 33, 34, 35, 36, 37, 38, 17, 18, 16, 20, 21, 20, 40, 21, 41, 22, 23, 42, 43, 25, 24, 44, 26, 27, 26, 45, 46, 47, 48, 49, 29, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, 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 }, conformers { { x { { 4004, 10, -3 }, { -27575, 10, -4 }, { -61734, 10, -4 }, { -44747, 10, -4 }, { -49073, 10, -4 }, { -21681, 10, -4 }, { 40875, 10, -4 }, { -4452, 10, -3 }, { -53133, 10, -4 }, { -304, 10, -2 }, { -54032, 10, -4 }, { -6013, 10, -3 }, { -8138, 10, -4 }, { 18946, 10, -4 }, { -52402, 10, -4 }, { 32962, 10, -4 }, { -1665, 10, -4 }, { -107, 10, -3 }, { 55171, 10, -4 }, { 11877, 10, -4 }, { 12472, 10, -4 }, { 53649, 10, -4 }, { 67499, 10, -4 }, { 78453, 10, -4 }, { 64881, 10, -4 }, { 77184, 10, -4 }, { 91684, 10, -4 }, { -62323, 10, -4 }, { -7307, 10, -3 }, { -43755, 10, -4 }, { -46257, 10, -4 }, { -63297, 10, -4 }, { -53598, 10, -4 }, { -51206, 10, -4 }, { -64444, 10, -4 }, { -57093, 10, -4 }, { -69138, 10, -4 }, { -62921, 10, -4 }, { -25683, 10, -4 }, { -6445, 10, -4 }, { -5985, 10, -4 }, { 16708, 10, -4 }, { 1744, 10, -3 }, { 68446, 10, -4 }, { 63999, 10, -4 }, { 85738, 10, -4 }, { 92635, 10, -4 }, { 92853, 10, -4 }, { 9992, 10, -3 }, { -647, 10, -2 }, { -52626, 10, -4 }, { -73795, 10, -4 }, { -828, 10, -2 }, { -70926, 10, -4 } }, y { { 8402, 10, -4 }, { -21955, 10, -4 }, { 21487, 10, -4 }, { 18782, 10, -4 }, { -8731, 10, -4 }, { -14636, 10, -4 }, { -6607, 10, -4 }, { -21683, 10, -4 }, { -96, 10, -4 }, { -19574, 10, -4 }, { -26657, 10, -4 }, { -10472, 10, -4 }, { -11521, 10, -4 }, { -5304, 10, -4 }, { 14292, 10, -4 }, { -2082, 10, -4 }, { -13249, 10, -4 }, { -6684, 10, -4 }, { 697, 10, -3 }, { -10138, 10, -4 }, { -3575, 10, -4 }, { -1503, 10, -4 }, { 12916, 10, -4 }, { 10182, 10, -4 }, { -4098, 10, -4 }, { 1789, 10, -4 }, { 16366, 10, -4 }, { 35446, 10, -4 }, { 41934, 10, -4 }, { -29082, 10, -4 }, { -589, 10, -4 }, { -2289, 10, -4 }, { -21043, 10, -4 }, { -3692, 10, -3 }, { -27196, 10, -4 }, { -16908, 10, -4 }, { -14757, 10, -4 }, { -87, 10, -3 }, { -13108, 10, -4 }, { -16938, 10, -4 }, { -5346, 10, -4 }, { -11535, 10, -4 }, { -114, 10, -4 }, { 19482, 10, -4 }, { -10636, 10, -4 }, { -289, 10, -4 }, { 25971, 10, -4 }, { 18035, 10, -4 }, { 986, 10, -3 }, { 36719, 10, -4 }, { 40076, 10, -4 }, { 52636, 10, -4 }, { 37283, 10, -4 }, { 40584, 10, -4 } }, z { { 12941, 10, -4 }, { -1519, 10, -3 }, { -6629, 10, -4 }, { 8732, 10, -4 }, { 693, 10, -3 }, { 6371, 10, -4 }, { -8016, 10, -4 }, { 1933, 10, -4 }, { -4159, 10, -4 }, { -348, 10, -3 }, { -8889, 10, -4 }, { 1635, 10, -3 }, { 5143, 10, -4 }, { 2695, 10, -4 }, { 308, 10, -4 }, { 1427, 10, -4 }, { -7091, 10, -4 }, { 16154, 10, -4 }, { 4801, 10, -4 }, { -8315, 10, -4 }, { 14929, 10, -4 }, { -6218, 10, -4 }, { 7937, 10, -4 }, { -292, 10, -4 }, { -1437, 10, -3 }, { -11305, 10, -4 }, { 2801, 10, -4 }, { -3517, 10, -4 }, { -11979, 10, -4 }, { 10005, 10, -4 }, { -12694, 10, -4 }, { -767, 10, -3 }, { -18286, 10, -4 }, { -11578, 10, -4 }, { -5568, 10, -4 }, { 24687, 10, -4 }, { 11836, 10, -4 }, { 20836, 10, -4 }, { 15605, 10, -4 }, { -16055, 10, -4 }, { 25758, 10, -4 }, { -17957, 10, -4 }, { 2394, 10, -3 }, { 16538, 10, -4 }, { -23001, 10, -4 }, { -17687, 10, -4 }, { -2361, 10, -4 }, { 13563, 10, -4 }, { -336, 10, -4 }, { 7103, 10, -4 }, { -5658, 10, -4 }, { -985, 10, -3 }, { -10081, 10, -4 }, { -22632, 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 "039CDAC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 775967, 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 { 40668, 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 { "10165383 225 17846788408417715963", "10906281 52 17241058664639865170", "11135926 11 16558758905186470951", "11181472 205 18186522082483328468", "11273773 118 18339933640796939899", "11315181 36 17458624570919987427", "11475781 23 18341055134051402084", "12082328 90 18409448119789703990", "12664476 115 18271807951805739057", "12838862 33 16916778597107000106", "12895837 130 18260270725041097325", "13690498 29 17559384954561106447", "13726171 33 18266182717696966313", "13782708 43 10231758881621662390", "13914758 101 18409450298028602498", "14118638 360 18260539039916591083", "14251764 18 15140958508861942282", "14400156 413 17775001307267781872", "14647877 103 18260269616396125405", "14671636 106 10303803298932183936", "14849402 71 16733840825068076660", "14856354 85 17240768431834818307", "14904525 67 18336263561062679660", "14919807 6 18267315244420991100", "15183329 4 17988926664999714290", "15328684 2 17676751115907245112", "15419008 91 17917415576092073856", "1577012 14 18186798058741169336", "15803439 3 17130971089727277031", "16120349 189 18043802101590862509", "16728433 281 18200320918124713104", "16994733 274 18260265248646357536", "21223535 225 18335697256364539204", "21424621 283 18259987058865986642", "21756936 100 18186240641428766547", "21781055 127 17458351811143446644", "21927370 108 18122350336243709259", "23081809 10 18041270028547413938", "23522609 53 16806188634420205854", "23559900 14 16773231911634020442", "23569914 2 17340355563639059241", "3178227 256 13767929018506531414", "4073 2 18057324110153402310", "4098825 35 18201720704227236912", "444735 82 18268148850735659864", "44802255 64 18131069342559386343", "44880568 143 18410862096449220668", "4938544 92 18334013883267643781", "54039377 194 12607396733420606133", "58083652 198 15430319182333713543", "59567204 34 18411981364863325993", "5969126 39 14764355916060982442", "6201320 215 18337384946958582352", "6327066 14 18264765464377685861", "636775 72 18335137635121898972", "6376802 90 18341339937370311287" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5681, 10, -1 }, { 2639, 10, -2 }, { 323, 10, -2 }, { 14, 10, -1 }, { 2291, 10, -2 }, { 333, 10, -2 }, { 15, 10, -2 }, { 1919, 10, -2 }, { -42, 10, -1 }, { -1118, 10, -2 }, { -115, 10, -2 }, { -1, 10, -2 }, { -19, 10, -2 }, { 211, 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 { 1197832, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3222, 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, 40, 72, 38, 30, 4, 22, 33, 20, 49, 43, 26, 68, 65, 56, 46, 69, 14, 15, 36, 58, 41, 61, 53, 17, 13, 31, 42, 9, 32, 44, 57, 3, 55, 10, 34, 47, 6, 63, 11, 45, 7, 67, 18, 62, 21, 27, 2, 16, 50, 64, 75, 12, 23, 28, 51, 74, 71, 19, 52, 8, 54, 24, 66, 25, 37, 48, 29, 35, 73, 60, 70, 39, 5, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 0.57", "12 0.27", "13 0.12", "14 0.05", "15 0.66", "16 0.33", "17 -0.15", "18 -0.15", "19 0.04", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.23", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.14", "28 0.28", "3 -0.43", "39 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.81", "6 -0.55", "7 -0.57", "8 0.33", "9 0.33" } }, { 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 { 9, 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 { "8", "1 2 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 16 19 22 rings", "6 13 14 17 18 20 21 rings", "6 19 22 23 24 25 26 rings" } } }, count { heavy-atom 29, 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 7 } } }