PC-Compounds ::= { { id { id cid 24825429 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 2, 13, 41, 3, 4, 7, 5, 6, 32, 8, 33, 34, 8, 35, 36, 9, 37, 38, 9, 11, 39, 40, 10, 12, 14, 42, 16, 17, 15, 43, 44, 18, 19, 45, 46, 47, 20, 48, 49, 21, 50, 22, 51, 25, 52, 26, 53, 23, 54, 55, 24, 56, 24, 57, 28, 58, 59, 60, 27, 61, 27, 62, 63, 29, 64, 65, 30, 66, 67, 31, 68, 69, 70, 71, 72 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 4, bottom 3, below 7, parity counterclockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 6, bottom 5, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 14, below 42, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -30246, 10, -4 }, { -16114, 10, -4 }, { -1058, 10, -3 }, { -13568, 10, -4 }, { -1752, 10, -4 }, { -3025, 10, -4 }, { -8211, 10, -4 }, { -9332, 10, -4 }, { -1121, 10, -4 }, { 7619, 10, -4 }, { -8377, 10, -4 }, { 22042, 10, -4 }, { -40202, 10, -4 }, { 1962, 10, -4 }, { 27846, 10, -4 }, { 794, 10, -4 }, { -17705, 10, -4 }, { -4093, 10, -3 }, { -49505, 10, -4 }, { 41919, 10, -4 }, { 636, 10, -4 }, { -17861, 10, -4 }, { 47835, 10, -4 }, { -8692, 10, -4 }, { -5096, 10, -3 }, { -59534, 10, -4 }, { -60262, 10, -4 }, { 61842, 10, -4 }, { 67455, 10, -4 }, { 81118, 10, -4 }, { 86905, 10, -4 }, { -18407, 10, -4 }, { -5044, 10, -4 }, { -2169, 10, -3 }, { 8218, 10, -4 }, { -499, 10, -4 }, { -9159, 10, -4 }, { 6348, 10, -4 }, { -17684, 10, -4 }, { -2849, 10, -4 }, { -32942, 10, -4 }, { 7769, 10, -4 }, { 22691, 10, -4 }, { 28368, 10, -4 }, { 2463, 10, -4 }, { -8475, 10, -4 }, { 7709, 10, -4 }, { 21557, 10, -4 }, { 28172, 10, -4 }, { 8244, 10, -4 }, { -24898, 10, -4 }, { -34344, 10, -4 }, { -49032, 10, -4 }, { 48457, 10, -4 }, { 41542, 10, -4 }, { 7801, 10, -4 }, { -25117, 10, -4 }, { 41147, 10, -4 }, { 4824, 10, -3 }, { -8806, 10, -4 }, { -51635, 10, -4 }, { -66779, 10, -4 }, { -68095, 10, -4 }, { 68657, 10, -4 }, { 61483, 10, -4 }, { 60486, 10, -4 }, { 68316, 10, -4 }, { 88077, 10, -4 }, { 80212, 10, -4 }, { 96664, 10, -4 }, { 80331, 10, -4 }, { 88252, 10, -4 } }, y { { 1759, 10, -4 }, { 4242, 10, -4 }, { 11944, 10, -4 }, { 13321, 10, -4 }, { 22905, 10, -4 }, { 1781, 10, -4 }, { -8621, 10, -4 }, { 26772, 10, -4 }, { -9935, 10, -4 }, { -21173, 10, -4 }, { -18097, 10, -4 }, { -16109, 10, -4 }, { 9732, 10, -4 }, { -27426, 10, -4 }, { -9844, 10, -4 }, { -1673, 10, -3 }, { -28465, 10, -4 }, { 23235, 10, -4 }, { 427, 10, -3 }, { -4322, 10, -4 }, { -25732, 10, -4 }, { -37467, 10, -4 }, { 1656, 10, -4 }, { -36101, 10, -4 }, { 31273, 10, -4 }, { 12309, 10, -4 }, { 25809, 10, -4 }, { 7537, 10, -4 }, { 1417, 10, -3 }, { 2049, 10, -3 }, { 2682, 10, -3 }, { 16643, 10, -4 }, { 969, 10, -3 }, { 14334, 10, -4 }, { 19138, 10, -4 }, { 31363, 10, -4 }, { -117, 10, -3 }, { 5995, 10, -4 }, { 33394, 10, -4 }, { 32196, 10, -4 }, { -7916, 10, -4 }, { -29042, 10, -4 }, { -8969, 10, -4 }, { -246, 10, -2 }, { -20575, 10, -4 }, { -3048, 10, -3 }, { -36361, 10, -4 }, { -163, 10, -3 }, { -17391, 10, -4 }, { -8815, 10, -4 }, { -29698, 10, -4 }, { 27621, 10, -4 }, { -6235, 10, -4 }, { -12336, 10, -4 }, { 3368, 10, -4 }, { -24691, 10, -4 }, { -45548, 10, -4 }, { 9528, 10, -4 }, { -6063, 10, -4 }, { -43117, 10, -4 }, { 41745, 10, -4 }, { 8055, 10, -4 }, { 3206, 10, -3 }, { -409, 10, -4 }, { 14938, 10, -4 }, { 21871, 10, -4 }, { 6696, 10, -4 }, { 12875, 10, -4 }, { 28137, 10, -4 }, { 31282, 10, -4 }, { 34701, 10, -4 }, { 19355, 10, -4 } }, z { { 6313, 10, -4 }, { 444, 10, -3 }, { 16664, 10, -4 }, { -7739, 10, -4 }, { 10666, 10, -4 }, { 25222, 10, -4 }, { 4661, 10, -4 }, { -1915, 10, -4 }, { 16023, 10, -4 }, { 20456, 10, -4 }, { -6558, 10, -4 }, { 22191, 10, -4 }, { 941, 10, -4 }, { 33208, 10, -4 }, { 947, 10, -3 }, { -1698, 10, -3 }, { -6793, 10, -4 }, { 4368, 10, -4 }, { -7901, 10, -4 }, { 11932, 10, -4 }, { -27634, 10, -4 }, { -17447, 10, -4 }, { -854, 10, -4 }, { -27867, 10, -4 }, { -1049, 10, -4 }, { -1332, 10, -3 }, { -9893, 10, -4 }, { 1086, 10, -4 }, { -1151, 10, -3 }, { -8813, 10, -4 }, { -21369, 10, -4 }, { 22738, 10, -4 }, { -13585, 10, -4 }, { -14984, 10, -4 }, { 8092, 10, -4 }, { 17492, 10, -4 }, { 33809, 10, -4 }, { 28945, 10, -4 }, { 316, 10, -4 }, { -8883, 10, -4 }, { 7861, 10, -4 }, { 1281, 10, -3 }, { 30492, 10, -4 }, { 25105, 10, -4 }, { 4174, 10, -3 }, { 3186, 10, -3 }, { 35889, 10, -4 }, { 5899, 10, -4 }, { 1521, 10, -4 }, { -16922, 10, -4 }, { 1266, 10, -4 }, { 11777, 10, -4 }, { -10661, 10, -4 }, { 15578, 10, -4 }, { 19742, 10, -4 }, { -3573, 10, -3 }, { -17623, 10, -4 }, { -4554, 10, -4 }, { -8638, 10, -4 }, { -36156, 10, -4 }, { 175, 10, -3 }, { -20202, 10, -4 }, { -1408, 10, -3 }, { 4368, 10, -4 }, { 918, 10, -3 }, { -15028, 10, -4 }, { -19489, 10, -4 }, { -5104, 10, -4 }, { -1012, 10, -4 }, { -19212, 10, -4 }, { -25175, 10, -4 }, { -29262, 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 "017ACE5500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 923474, 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 { 40931, 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 { "10906281 52 18196370326228460897", "11578080 2 17410772459106112001", "12895836 83 18272081704204371800", "12895837 130 18263934387936910500", "13257819 37 18059851757649917327", "13383665 225 17987518101360415661", "13692115 46 17845651589569715270", "13726171 33 18340496560807175905", "13757389 114 18273495693321990253", "13911987 19 18202280265145818149", "14790565 3 18129082460470400569", "14930077 153 18195252341724694764", "15064981 113 17845098372977498020", "15131766 46 17240751930875902280", "15444296 8 18052263091530613438", "15840311 113 17314510323499660549", "17492 54 18271802402180400289", "19309040 13 18260270763811938478", "19319366 153 18115013105217405458", "19958102 18 17560529417637725222", "20691028 202 17749959994127001988", "20771845 171 18054774101853429791", "229495 10 17390195192985516919", "22956985 138 17122523374214535287", "23522609 53 18124877855281978985", "23559900 14 16980664383939794363", "255183 451 17122531542477441927", "3552219 110 16229163970054231106", "44249763 50 18130496553257804432", "44802255 64 18201167649820918174", "484985 159 16127272133288265678", "58260988 647 13829839266570406903", "7288768 16 17313108570759810426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63298, 10, -2 }, { 1543, 10, -2 }, { 45, 10, -1 }, { 286, 10, -2 }, { 3438, 10, -2 }, { 185, 10, -2 }, { -52, 10, -2 }, { -2201, 10, -2 }, { 1067, 10, -2 }, { -216, 10, -2 }, { 231, 10, -2 }, { 125, 10, -2 }, { 285, 10, -2 }, { -308, 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 { 1333054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3585, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 59, 28, 23, 20, 53, 42, 31, 14, 60, 12, 10, 63, 41, 8, 26, 38, 49, 25, 57, 37, 65, 66, 35, 61, 62, 39, 16, 24, 30, 48, 43, 46, 34, 33, 51, 55, 1, 13, 21, 9, 6, 58, 40, 29, 17, 64, 54, 15, 36, 50, 32, 52, 19, 56, 45, 22, 7, 44, 18, 3, 11, 4, 47, 27, 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 { "29", "1 -0.87", "10 0.14", "11 0.03", "13 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.51", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "41 0.4", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "6 0.14", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.17", "9 -0.28" } }, { 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 { 118, 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 { "8", "1 1 cation", "1 1 donor", "1 14 hydrophobe", "1 31 hydrophobe", "5 2 3 4 5 8 rings", "5 2 3 6 7 9 rings", "6 11 16 17 21 22 24 rings", "6 13 18 19 25 26 27 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }