PC-Compounds ::= { { id { id cid 123692 }, 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 }, element { s, n, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 11, 17, 3, 9, 10, 4, 5, 11, 6, 22, 23, 7, 24, 25, 8, 26, 27, 8, 28, 29, 30, 31, 12, 32, 33, 13, 34, 35, 15, 14, 36, 37, 14, 38, 39, 40, 41, 16, 42, 17, 18, 19, 20, 43, 21, 44, 21, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, double, double, single, single, 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, 44, 45, 46 }, conformers { { x { { 11541, 10, -4 }, { -18436, 10, -4 }, { -11919, 10, -4 }, { -17327, 10, -4 }, { -16234, 10, -4 }, { -3232, 10, -3 }, { -31199, 10, -4 }, { -35936, 10, -4 }, { -14624, 10, -4 }, { -15155, 10, -4 }, { 3383, 10, -4 }, { -21739, 10, -4 }, { -22289, 10, -4 }, { -19079, 10, -4 }, { 11843, 10, -4 }, { 25546, 10, -4 }, { 26834, 10, -4 }, { 37261, 10, -4 }, { 39381, 10, -4 }, { 49721, 10, -4 }, { 50746, 10, -4 }, { -15063, 10, -4 }, { -12127, 10, -4 }, { -10934, 10, -4 }, { -13105, 10, -4 }, { -38119, 10, -4 }, { -35146, 10, -4 }, { -33224, 10, -4 }, { -3698, 10, -3 }, { -31384, 10, -4 }, { -46784, 10, -4 }, { -4032, 10, -4 }, { -1732, 10, -3 }, { -18572, 10, -4 }, { -4467, 10, -4 }, { -1841, 10, -3 }, { -32543, 10, -4 }, { -33134, 10, -4 }, { -19351, 10, -4 }, { -25085, 10, -4 }, { -8545, 10, -4 }, { 8704, 10, -4 }, { 36617, 10, -4 }, { 40278, 10, -4 }, { 58636, 10, -4 }, { 60478, 10, -4 } }, y { { 408, 10, -3 }, { -5768, 10, -4 }, { 7325, 10, -4 }, { 1486, 10, -3 }, { 15271, 10, -4 }, { 17923, 10, -4 }, { 18475, 10, -4 }, { 25687, 10, -4 }, { -13577, 10, -4 }, { -12967, 10, -4 }, { 5445, 10, -4 }, { -27114, 10, -4 }, { -26484, 10, -4 }, { -34978, 10, -4 }, { 4672, 10, -4 }, { 2898, 10, -4 }, { 2397, 10, -4 }, { 1655, 10, -4 }, { 709, 10, -4 }, { -21, 10, -4 }, { -488, 10, -4 }, { 10263, 10, -4 }, { 24557, 10, -4 }, { 24926, 10, -4 }, { 10895, 10, -4 }, { 8632, 10, -4 }, { 23822, 10, -4 }, { 24765, 10, -4 }, { 9263, 10, -4 }, { 3566, 10, -3 }, { 27165, 10, -4 }, { -16211, 10, -4 }, { -8867, 10, -4 }, { -7773, 10, -4 }, { -15037, 10, -4 }, { -32951, 10, -4 }, { -25567, 10, -4 }, { -24897, 10, -4 }, { -31864, 10, -4 }, { -44139, 10, -4 }, { -38024, 10, -4 }, { 5304, 10, -4 }, { 2, 10, -1 }, { 333, 10, -4 }, { -963, 10, -4 }, { -1794, 10, -4 } }, z { { -15167, 10, -4 }, { -71, 10, -4 }, { -258, 10, -4 }, { -12746, 10, -4 }, { 124, 10, -2 }, { -12177, 10, -4 }, { 12953, 10, -4 }, { 411, 10, -4 }, { -11924, 10, -4 }, { 12315, 10, -4 }, { -314, 10, -4 }, { -12134, 10, -4 }, { 12896, 10, -4 }, { 652, 10, -4 }, { 10422, 10, -4 }, { 6535, 10, -4 }, { -738, 10, -3 }, { 14391, 10, -4 }, { -13559, 10, -4 }, { 8292, 10, -4 }, { -5538, 10, -4 }, { -22401, 10, -4 }, { -13258, 10, -4 }, { 12197, 10, -4 }, { 21925, 10, -4 }, { -12643, 10, -4 }, { -20976, 10, -4 }, { 217, 10, -2 }, { 14331, 10, -4 }, { -8, 10, -4 }, { 862, 10, -4 }, { -12105, 10, -4 }, { -2139, 10, -3 }, { 21292, 10, -4 }, { 13416, 10, -4 }, { -20795, 10, -4 }, { -13291, 10, -4 }, { 13492, 10, -4 }, { 21983, 10, -4 }, { 751, 10, -4 }, { 963, 10, -4 }, { 20764, 10, -4 }, { 25239, 10, -4 }, { -24378, 10, -4 }, { 14428, 10, -4 }, { -10191, 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 "0001E32C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 495453, 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 { 25434, 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 { "107951 10 18115323167217317386", "11405975 8 18412541003728888408", "11796584 16 18341900633240959254", "121448 382 18271515413014495949", "12346177 29 18410569600269481846", "12363563 72 18052535770450919342", "12500047 106 18412543176496913260", "12553582 1 18047761673841256026", "12616971 3 17240203223461146556", "12633257 1 16987180406946062354", "12643181 29 18196945379627050054", "12714826 92 18341622571755231898", "12788726 201 18190470530900132259", "13004483 165 18123472945313435743", "13135754 10 17970938689129232651", "13149001 5 18270662264784707449", "13224815 77 15770060557893307288", "133893 2 17543905703462889993", "13583140 156 17917421047858893522", "13681431 1 17472697409063710783", "13931106 250 18201713007113437039", "14178342 30 18410289216494227706", "14289901 80 18200312242759097232", "14468879 13 16770660136207767536", "15163728 17 17901670358628218597", "15309172 13 18190181191938724261", "15375358 24 17632572717681632804", "16752209 62 18335687386513978859", "16945 1 18410579526281690223", "1813 80 17908432698736222823", "20645476 183 18335137553458920037", "20645477 70 16056599795130925100", "20681677 76 17774145933674227552", "21033648 29 18265601096687492600", "21452121 199 17761207017712958311", "21731516 1 18120942972951898818", "22224240 67 18341060614836445049", "22907989 373 18338802333120187429", "2306618 200 13686295760042612633", "23419403 2 15479542209529000095", "23557571 272 18272079556789529528", "23559900 14 18202006483082873150", "23598288 3 18043271182569402807", "23728640 28 18334857220933149123", "3027735 51 18341325665135860095", "312423 11 18042978747142244572", "3380486 145 17412448509773474935", "3759504 43 18337675217906449801", "4015057 19 17417797436232178400", "4340502 62 18198075681590046961", "463206 1 17758664929867085874", "4921388 177 18411983572275542854", "559249 180 18262792965786125306", "59755656 520 18269554953548575637", "6049 1 17917433198015594368", "7615 1 17822573923287868860", "81228 2 18337948021454680427", "9709674 26 17418088811087127740", "9981440 41 17346021286974080358" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43104, 10, -2 }, { 812, 10, -2 }, { 298, 10, -2 }, { 167, 10, -2 }, { 1099, 10, -2 }, { 245, 10, -2 }, { 5, 10, -2 }, { -189, 10, -2 }, { -33, 10, -2 }, { -543, 10, -2 }, { -8, 10, -2 }, { -1, 10, -2 }, { -2, 10, -2 }, { 2, 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 { 916054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 242, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 7, 10, 8, 1, 9, 5, 3, 6, 4, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.08", "10 0.27", "11 -0.14", "15 -0.15", "17 0.04", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "3 0.45", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "9 0.27" } }, { 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 { 44, 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 { "5", "1 2 cation", "5 1 11 15 16 17 rings", "6 16 17 18 19 20 21 rings", "6 2 9 10 12 13 14 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 21, 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 1 } } }