PC-Compounds ::= { { id { id cid 67238149 }, 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 { s, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 4, 7, 23, 26, 5, 7, 5, 9, 10, 7, 12, 13, 9, 14, 18, 27, 14, 28, 15, 16, 17, 15, 29, 16, 30, 31, 32, 33, 20, 34, 35, 36, 37, 20, 21, 22, 38, 23, 39, 24, 40, 25, 25, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 11, lbottom 34, right 20, rtop 19, rbottom 38, parity any, 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 }, conformers { { x { { 37387, 10, -4 }, { -79439, 10, -4 }, { 40052, 10, -4 }, { 53427, 10, -4 }, { 52842, 10, -4 }, { 16902, 10, -4 }, { 31215, 10, -4 }, { 77464, 10, -4 }, { 65649, 10, -4 }, { 64931, 10, -4 }, { -10753, 10, -4 }, { 1138, 10, -3 }, { 8595, 10, -4 }, { 77133, 10, -4 }, { -2446, 10, -4 }, { -5232, 10, -4 }, { -25171, 10, -4 }, { 90605, 10, -4 }, { -48958, 10, -4 }, { -34346, 10, -4 }, { -57384, 10, -4 }, { -54359, 10, -4 }, { -71214, 10, -4 }, { -68189, 10, -4 }, { -76616, 10, -4 }, { -93476, 10, -4 }, { 65866, 10, -4 }, { 64786, 10, -4 }, { 17646, 10, -4 }, { 12264, 10, -4 }, { 86359, 10, -4 }, { -6565, 10, -4 }, { -11273, 10, -4 }, { -28346, 10, -4 }, { 93753, 10, -4 }, { 89995, 10, -4 }, { 98337, 10, -4 }, { -31258, 10, -4 }, { -53293, 10, -4 }, { -48208, 10, -4 }, { -72394, 10, -4 }, { -87255, 10, -4 }, { -98497, 10, -4 }, { -9695, 10, -3 }, { -96303, 10, -4 } }, y { { -14379, 10, -4 }, { -18367, 10, -4 }, { 11153, 10, -4 }, { -8124, 10, -4 }, { 5783, 10, -4 }, { 341, 10, -3 }, { 1512, 10, -4 }, { -7633, 10, -4 }, { -15027, 10, -4 }, { 13013, 10, -4 }, { 7069, 10, -4 }, { 15128, 10, -4 }, { -6478, 10, -4 }, { 6206, 10, -4 }, { 16958, 10, -4 }, { -4649, 10, -4 }, { 8976, 10, -4 }, { -14704, 10, -4 }, { 996, 10, -4 }, { -919, 10, -4 }, { -9724, 10, -4 }, { 13533, 10, -4 }, { -7908, 10, -4 }, { 15348, 10, -4 }, { 4628, 10, -4 }, { -15804, 10, -4 }, { -2584, 10, -3 }, { 23826, 10, -4 }, { 22961, 10, -4 }, { -15671, 10, -4 }, { 11909, 10, -4 }, { 26149, 10, -4 }, { -12495, 10, -4 }, { 1929, 10, -3 }, { -17352, 10, -4 }, { -23858, 10, -4 }, { -8421, 10, -4 }, { -11311, 10, -4 }, { -19546, 10, -4 }, { 2211, 10, -3 }, { 25101, 10, -4 }, { 6736, 10, -4 }, { -25211, 10, -4 }, { -12865, 10, -4 }, { -854, 10, -3 } }, z { { -1376, 10, -4 }, { 4434, 10, -4 }, { 1124, 10, -4 }, { -444, 10, -4 }, { 877, 10, -4 }, { -84, 10, -4 }, { 18, 10, -4 }, { 106, 10, -4 }, { -851, 10, -4 }, { 1824, 10, -4 }, { -279, 10, -4 }, { 5092, 10, -4 }, { -5355, 10, -4 }, { 1427, 10, -4 }, { 4994, 10, -4 }, { -5453, 10, -4 }, { -377, 10, -4 }, { -295, 10, -4 }, { -1436, 10, -4 }, { -1511, 10, -4 }, { 1502, 10, -4 }, { -4303, 10, -4 }, { 1573, 10, -4 }, { -4234, 10, -4 }, { -1297, 10, -4 }, { 4321, 10, -4 }, { -1864, 10, -4 }, { 2862, 10, -4 }, { 9288, 10, -4 }, { -9818, 10, -4 }, { 2188, 10, -4 }, { 9092, 10, -4 }, { -9913, 10, -4 }, { 887, 10, -4 }, { 9848, 10, -4 }, { -6281, 10, -4 }, { -4848, 10, -4 }, { -2237, 10, -4 }, { 3768, 10, -4 }, { -6854, 10, -4 }, { -6516, 10, -4 }, { -1431, 10, -4 }, { 6809, 10, -4 }, { -5642, 10, -4 }, { 12016, 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 "0401F90500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 853052, 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 { 3052, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18052258388704083508", "100830 39 18338515232243428573", "102385 1 15478693399041217068", "10299344 5 18410575084673634933", "10625338 86 14189577408005704699", "106641 1 17917991693961244602", "11135926 11 18131059412151724087", "11315181 36 18341896286702121281", "11524674 6 16917064477929178359", "11719270 70 18272931601044632542", "12082328 90 18409445865501111749", "13533116 47 13614252443040538108", "13685833 64 18411983572491801137", "13885169 127 18335983091102339509", "14118638 360 15068890928481459085", "14150022 121 16917077616471721761", "14178184 131 18129662049486452871", "14202775 3 18410298007739362398", "14251764 18 18060420218025098097", "14251764 46 18410292501590087151", "14933364 13 18410291406516215349", "15183329 4 15647052664048875833", "15419008 91 18264187210380349901", "15510794 2 18411700972471217839", "15840311 113 18186804720927087820", "15849732 13 18410855464602666148", "1754911 235 11674878900778278763", "18335252 98 18413110554324590758", "18608769 82 18411134753699563431", "19841028 212 18189332369289551770", "20105231 36 18060144223886100582", "21049683 271 18411983593920184776", "21095086 128 17894910724422663866", "21150785 3 16298387954658937502", "21267235 1 18272090470849749316", "21315763 28 18407760334906996188", "21362267 20 18342174514236378135", "21792934 111 17988350504265084552", "21792961 116 18342168917265126597", "22224240 67 17312820485390639226", "232437 2 18409168809460328754", "23569917 315 18341338786857165414", "23576562 1 12902129638060275339", "246663 6 18411421713001305903", "249057 3 15791738524250132890", "3004659 81 18187081754342890544", "3178227 256 17704074014121653427", "335352 9 18343862229643630660", "4073 2 18041283265726213050", "4325135 7 18413388718398162700", "58083652 198 16773506738149011361", "59520757 100 16443357523985214034", "59682541 35 18130784581457465802", "6691757 9 15339116867313171335", "67123 10 18335139804005880868" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52807, 10, -2 }, { 3105, 10, -2 }, { 177, 10, -2 }, { 69, 10, -2 }, { 1278, 10, -2 }, { 9, 10, -2 }, { -1, 10, -2 }, { 1171, 10, -2 }, { 172, 10, -2 }, { 59, 10, -2 }, { 13, 10, -2 }, { 19, 10, -2 }, { -1, 10, -2 }, { 107, 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 { 1153138, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2888, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 5, 3, 4, 1 } } } } }, 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", "10 -0.15", "11 0.03", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.18", "18 0.14", "19 0.03", "2 -0.36", "20 -0.18", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 0.28", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 0.04", "40 0.15", "41 0.15", "42 0.15", "5 0.23", "6 0.05", "7 0.33", "8 -0.14", "9 -0.15" } }, { 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 { 4, 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 { "6", "1 2 acceptor", "1 3 acceptor", "5 1 3 4 5 7 rings", "6 19 21 22 23 24 25 rings", "6 4 5 8 9 10 14 rings", "6 6 11 12 13 15 16 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }