PC-Compounds ::= { { id { id cid 7177 }, 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 { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 7, 14, 14, 6, 10, 11, 20, 45, 46, 6, 7, 8, 9, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 39, 40, 15, 16, 17, 18, 41, 19, 42, 20, 43, 20, 44 }, order { single, single, double, 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, single, single, single, single, single, double, single, single, single, double, single, double, single, 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 { { -25, 10, -3 }, { -5332, 10, -4 }, { 28106, 10, -4 }, { -58494, 10, -4 }, { 22942, 10, -4 }, { 23576, 10, -4 }, { 12707, 10, -4 }, { 1878, 10, -3 }, { 3674, 10, -3 }, { 28986, 10, -4 }, { 41049, 10, -4 }, { 15632, 10, -4 }, { 45604, 10, -4 }, { -8277, 10, -4 }, { -21465, 10, -4 }, { -32599, 10, -4 }, { -2218, 10, -3 }, { -44987, 10, -4 }, { -34567, 10, -4 }, { -45972, 10, -4 }, { 13517, 10, -4 }, { 30155, 10, -4 }, { 16102, 10, -4 }, { 12037, 10, -4 }, { 9236, 10, -4 }, { 17612, 10, -4 }, { 26275, 10, -4 }, { 45322, 10, -4 }, { 37909, 10, -4 }, { 37548, 10, -4 }, { 31431, 10, -4 }, { 36735, 10, -4 }, { 4902, 10, -3 }, { 39848, 10, -4 }, { 1337, 10, -3 }, { 7387, 10, -4 }, { 15882, 10, -4 }, { 49357, 10, -4 }, { 37589, 10, -4 }, { 53895, 10, -4 }, { -31963, 10, -4 }, { -13434, 10, -4 }, { -53802, 10, -4 }, { -352, 10, -2 }, { -59215, 10, -4 }, { -66771, 10, -4 } }, y { { 11797, 10, -4 }, { 1066, 10, -3 }, { -9866, 10, -4 }, { -10463, 10, -4 }, { 12585, 10, -4 }, { -2848, 10, -4 }, { 16808, 10, -4 }, { 18561, 10, -4 }, { 18302, 10, -4 }, { -24254, 10, -4 }, { -4662, 10, -4 }, { -29853, 10, -4 }, { -11426, 10, -4 }, { 9133, 10, -4 }, { 4, 10, -1 }, { 6533, 10, -4 }, { -3157, 10, -4 }, { 17, 10, -2 }, { -7991, 10, -4 }, { -5562, 10, -4 }, { -6135, 10, -4 }, { -5267, 10, -4 }, { 13315, 10, -4 }, { 27748, 10, -4 }, { 14421, 10, -4 }, { 29442, 10, -4 }, { 1642, 10, -3 }, { 1313, 10, -3 }, { 21586, 10, -4 }, { 28135, 10, -4 }, { -29623, 10, -4 }, { -26665, 10, -4 }, { -5306, 10, -4 }, { 4958, 10, -4 }, { -27302, 10, -4 }, { -2649, 10, -3 }, { -40798, 10, -4 }, { -21553, 10, -4 }, { -1194, 10, -3 }, { -5819, 10, -4 }, { 12199, 10, -4 }, { -5303, 10, -4 }, { 3663, 10, -4 }, { -13667, 10, -4 }, { -15708, 10, -4 }, { -8686, 10, -4 } }, z { { 1234, 10, -4 }, { -21189, 10, -4 }, { -1389, 10, -4 }, { 7643, 10, -4 }, { 8984, 10, -4 }, { 1059, 10, -3 }, { -1798, 10, -4 }, { 22591, 10, -4 }, { 5214, 10, -4 }, { 1118, 10, -4 }, { -5802, 10, -4 }, { 5714, 10, -4 }, { -18621, 10, -4 }, { -9436, 10, -4 }, { -4945, 10, -4 }, { -12694, 10, -4 }, { 6833, 10, -4 }, { -848, 10, -3 }, { 11045, 10, -4 }, { 3389, 10, -4 }, { 13415, 10, -4 }, { 19065, 10, -4 }, { -11627, 10, -4 }, { -2257, 10, -4 }, { 26035, 10, -4 }, { 22, 10, -1 }, { 30297, 10, -4 }, { 9568, 10, -4 }, { -517, 10, -3 }, { 1016, 10, -3 }, { -8107, 10, -4 }, { 8504, 10, -4 }, { 1662, 10, -4 }, { -10399, 10, -4 }, { 16114, 10, -4 }, { -669, 10, -4 }, { 5194, 10, -4 }, { -16827, 10, -4 }, { -26084, 10, -4 }, { -23109, 10, -4 }, { -21936, 10, -4 }, { 129, 10, -2 }, { -14531, 10, -4 }, { 20295, 10, -4 }, { 1626, 10, -3 }, { 211, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00001C0900000030" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 855479, 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 { 30446, 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 { "10064457 181 18197777915174368626", "10366900 7 18335423447877986835", "10498660 4 17022900116706288255", "11140007 195 16128381415564810476", "12403259 327 12823285772329383966", "12553582 1 17988072288767403694", "12596599 1 17846773014162988374", "12596602 18 17560804389717477627", "12616999 72 17822013090626717222", "12633257 1 17917709084791869359", "12670546 177 16877670058088907807", "12670546 56 17846492639225114313", "12778500 126 17987817228187372857", "13402501 40 18260552216338009746", "13464513 79 18410859871571511734", "13533116 47 18201999950126587499", "13583140 156 17916571189742618245", "13911882 115 18191032394073632906", "14251764 30 17916600725943031118", "14252887 29 18187642535248267113", "14386348 63 18187363237909282451", "14573314 32 18333725802425886885", "14617045 38 18260840293101336827", "15142526 21 16696928127742617688", "15342816 4 16443336598656139457", "15635459 17 18259985959396660779", "15664445 248 17312827082402650308", "17492 54 17096677411945547894", "1813 80 17203059478406669540", "20645477 70 18202270399241800004", "20871999 31 16950569869834082861", "21521721 280 18341898537106618480", "21673915 165 18195802101517363295", "2215653 11 18334850590067769975", "22224240 67 18196641011788381616", "23557571 272 17313652777117690628", "23559900 14 18113893827875676861", "239999 70 18411703205653569710", "2871803 45 18409169874886251982", "3052486 1 17314514935888712298", "3323516 105 18335702723820840538", "33824 294 18409442609557101226", "345986 75 17631450064337673474", "474 4 17128432522778348184", "6823239 73 18041283256782564528", "8509985 295 12679184869114580094", "94968 8 18341050731615172710", "9709674 26 18041276664477146635" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38989, 10, -2 }, { 1032, 10, -2 }, { 237, 10, -2 }, { 167, 10, -2 }, { 895, 10, -2 }, { 99, 10, -2 }, { -2, 10, -1 }, { 334, 10, -2 }, { -62, 10, -2 }, { -299, 10, -2 }, { 72, 10, -2 }, { -46, 10, -2 }, { -4, 10, -1 }, { 166, 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 { 787335, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2294, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 48, 36, 49, 21, 38, 40, 18, 35, 39, 24, 42, 25, 10, 44, 23, 34, 47, 22, 9, 43, 15, 27, 2, 16, 12, 33, 32, 31, 28, 37, 26, 29, 17, 30, 45, 5, 6, 1, 13, 8, 20, 46, 19, 11, 4, 3, 14, 41, 7, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.43", "10 0.27", "11 0.27", "14 0.63", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.1", "3 -0.81", "4 -0.9", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.4", "46 0.4", "6 0.27", "7 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 { 8, 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 cation", "1 4 cation", "1 4 donor", "3 5 8 9 hydrophobe", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 2 } } }