PC-Compounds ::= { { id { id cid 17413108 }, 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, 56, 57, 58, 59, 60, 61, 62 }, element { s, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 33, 34, 34, 34 }, aid2 { 24, 26, 15, 16, 14, 17, 28, 31, 62, 31, 12, 13, 14, 24, 27, 10, 11, 35, 36, 12, 37, 38, 13, 39, 40, 41, 42, 43, 44, 15, 45, 46, 17, 19, 20, 20, 21, 23, 21, 47, 48, 49, 23, 24, 25, 50, 31, 51, 52, 27, 29, 30, 34, 53, 54, 32, 55, 33, 56, 33, 57, 58, 59, 60, 61 }, order { single, single, single, single, double, 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, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 22, ltop 24, lbottom 25, right 23, rtop 50, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 5205, 10, -3 }, { -34226, 10, -4 }, { -57194, 10, -4 }, { -17972, 10, -4 }, { 1237, 10, -3 }, { 23841, 10, -4 }, { -65363, 10, -4 }, { 49467, 10, -4 }, { -81043, 10, -4 }, { -67258, 10, -4 }, { -82178, 10, -4 }, { -63883, 10, -4 }, { -78534, 10, -4 }, { -55578, 10, -4 }, { -42279, 10, -4 }, { -20595, 10, -4 }, { -12507, 10, -4 }, { 6998, 10, -4 }, { -14886, 10, -4 }, { 129, 10, -3 }, { -109, 10, -3 }, { 28452, 10, -4 }, { 21383, 10, -4 }, { 4279, 10, -3 }, { 20917, 10, -4 }, { 66452, 10, -4 }, { 63053, 10, -4 }, { -16006, 10, -4 }, { 79795, 10, -4 }, { 73396, 10, -4 }, { 19542, 10, -4 }, { 89837, 10, -4 }, { 86701, 10, -4 }, { -2774, 10, -3 }, { -82859, 10, -4 }, { -88772, 10, -4 }, { -6691, 10, -3 }, { -59705, 10, -4 }, { -75434, 10, -4 }, { -92359, 10, -4 }, { -70754, 10, -4 }, { -5382, 10, -3 }, { -78821, 10, -4 }, { -85798, 10, -4 }, { -38141, 10, -4 }, { -43728, 10, -4 }, { -208, 10, -2 }, { 7602, 10, -4 }, { 3221, 10, -4 }, { 26688, 10, -4 }, { 26123, 10, -4 }, { 10883, 10, -4 }, { -15211, 10, -4 }, { -6741, 10, -4 }, { 82318, 10, -4 }, { 71059, 10, -4 }, { 100231, 10, -4 }, { 94645, 10, -4 }, { -26506, 10, -4 }, { -37091, 10, -4 }, { -28763, 10, -4 }, { 11163, 10, -4 } }, y { { 679, 10, -4 }, { 4966, 10, -4 }, { 12435, 10, -4 }, { 2724, 10, -3 }, { 7886, 10, -4 }, { 19836, 10, -4 }, { -8686, 10, -4 }, { -9276, 10, -4 }, { -23659, 10, -4 }, { -28454, 10, -4 }, { -8464, 10, -4 }, { -2328, 10, -3 }, { -3675, 10, -4 }, { 232, 10, -4 }, { -5711, 10, -4 }, { 3591, 10, -4 }, { 1478, 10, -3 }, { 542, 10, -4 }, { -9122, 10, -4 }, { 13255, 10, -4 }, { -10647, 10, -4 }, { -3117, 10, -4 }, { -1047, 10, -4 }, { -4437, 10, -4 }, { -4313, 10, -4 }, { -3885, 10, -4 }, { -9025, 10, -4 }, { 34584, 10, -4 }, { -2982, 10, -4 }, { -1341, 10, -3 }, { 9166, 10, -4 }, { -739, 10, -3 }, { -12539, 10, -4 }, { 43926, 10, -4 }, { -26775, 10, -4 }, { -28374, 10, -4 }, { -39403, 10, -4 }, { -24892, 10, -4 }, { -3814, 10, -4 }, { -529, 10, -3 }, { -27546, 10, -4 }, { -26517, 10, -4 }, { 7261, 10, -4 }, { -7384, 10, -4 }, { -10599, 10, -4 }, { -12795, 10, -4 }, { -18056, 10, -4 }, { 21993, 10, -4 }, { -20615, 10, -4 }, { -242, 10, -4 }, { -11169, 10, -4 }, { -8456, 10, -4 }, { 27841, 10, -4 }, { 4037, 10, -3 }, { 1027, 10, -4 }, { -1745, 10, -3 }, { -6778, 10, -4 }, { -15919, 10, -4 }, { 49807, 10, -4 }, { 38266, 10, -4 }, { 5076, 10, -3 }, { 16502, 10, -4 } }, z { { 14787, 10, -4 }, { -14945, 10, -4 }, { -7487, 10, -4 }, { -10939, 10, -4 }, { 33436, 10, -4 }, { 17851, 10, -4 }, { -2299, 10, -4 }, { -8866, 10, -4 }, { 16833, 10, -4 }, { 12312, 10, -4 }, { 15713, 10, -4 }, { -1654, 10, -4 }, { 1688, 10, -4 }, { -6678, 10, -4 }, { -10576, 10, -4 }, { -13551, 10, -4 }, { -11563, 10, -4 }, { -10788, 10, -4 }, { -14158, 10, -4 }, { -1018, 10, -3 }, { -12778, 10, -4 }, { 2116, 10, -4 }, { -9351, 10, -4 }, { 1346, 10, -4 }, { 15253, 10, -4 }, { 6476, 10, -4 }, { -6075, 10, -4 }, { 1131, 10, -4 }, { 10754, 10, -4 }, { -14626, 10, -4 }, { 21968, 10, -4 }, { 2098, 10, -4 }, { -10432, 10, -4 }, { 3184, 10, -4 }, { 27179, 10, -4 }, { 1064, 10, -3 }, { 12414, 10, -4 }, { 19428, 10, -4 }, { 23014, 10, -4 }, { 18214, 10, -4 }, { -9059, 10, -4 }, { -4364, 10, -4 }, { 1334, 10, -4 }, { -5641, 10, -4 }, { -1671, 10, -4 }, { -18794, 10, -4 }, { -15935, 10, -4 }, { -8721, 10, -4 }, { -13327, 10, -4 }, { -18835, 10, -4 }, { 2204, 10, -3 }, { 13802, 10, -4 }, { 975, 10, -3 }, { 307, 10, -4 }, { 20523, 10, -4 }, { -24435, 10, -4 }, { 5215, 10, -4 }, { -1703, 10, -3 }, { 12321, 10, -4 }, { 3858, 10, -4 }, { -5308, 10, -4 }, { 37969, 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 "0109B3F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 881427, 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 { 55975, 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 { "10076449 9 18408608071356880222", "10299344 5 16950281806029841799", "10533779 1 13541646176048807483", "11050421 43 17417263018353407161", "11135926 11 13840266957644389697", "11181472 205 13686307889710907258", "11456790 92 16558752334029101538", "11497681 19 16950275174948600186", "12144603 126 16226041155668316311", "12373685 5 10809341174641291072", "12539747 363 18202284718599994256", "13540713 4 17771917025819835893", "13631057 29 17530681004888931765", "13673619 4 18273210902498605904", "13692114 37 16588021355836493754", "14040221 275 17487081993472805177", "14068700 675 17895195519324815653", "14150022 121 18060426772588817265", "1454969 45 14707204414061532306", "17686467 74 18261106396548487508", "18608769 82 18413103970287562278", "19611394 137 18411982477111980721", "20105231 36 18343585136167220982", "20721686 146 12607140482591743779", "21792961 116 17488737866837933372", "21927370 108 18409735045222273053", "23569917 315 17458621152532690034", "25269216 80 18337684036038480412", "2747138 104 18410853269795288552", "2838139 119 13398625078923886315", "3178227 256 17989490735997648142", "3552219 110 18271816738845297912", "4173938 188 17022900194791413240", "4173938 306 8070028856864998898", "54039377 194 16877950477575074667", "5937810 71 10953721306681545839", "636775 8 18187652392667840094", "6669772 16 10665219328949473041", "9896288 288 18267867190425885317", "999808 66 18131632279226478087" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66424, 10, -2 }, { 2746, 10, -2 }, { 292, 10, -2 }, { 206, 10, -2 }, { 431, 10, -2 }, { 328, 10, -2 }, { 121, 10, -2 }, { -2139, 10, -2 }, { 503, 10, -2 }, { -603, 10, -2 }, { 53, 10, -2 }, { 36, 10, -2 }, { 6, 10, -2 }, { 3, 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 { 1407764, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3717, 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 { 1, 34, 39, 24, 25, 31, 13, 21, 28, 4, 16, 36, 15, 17, 19, 33, 29, 40, 32, 35, 8, 30, 26, 6, 37, 12, 20, 5, 41, 38, 18, 22, 10, 23, 11, 9, 14, 7, 2, 27, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "12 0.3", "13 0.3", "14 0.57", "15 0.34", "16 0.08", "17 0.08", "18 0.03", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.09", "23 -0.18", "24 0.33", "25 0.2", "26 0.04", "27 0.23", "28 0.28", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.66", "32 -0.15", "33 -0.15", "4 -0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.57", "62 0.5", "7 -0.66", "8 -0.57" } }, { 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 { 112, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "3 5 6 31 anion", "5 1 8 24 26 27 rings", "6 16 17 18 19 20 21 rings", "6 26 27 29 30 32 33 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 34, 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 1 } } }