PC-Compounds ::= { { id { id cid 55782735 }, 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 }, element { o, o, o, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 12, 15, 24, 9, 12, 16, 15, 19, 40, 24, 26, 47, 27, 30, 9, 10, 13, 14, 11, 15, 12, 32, 17, 33, 18, 34, 35, 36, 37, 18, 38, 39, 21, 22, 21, 23, 24, 41, 25, 42, 25, 43, 44, 27, 45, 46, 28, 29, 48, 31, 49, 31, 50, 51 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, 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, 47, 48, 49, 50, 51 }, conformers { { x { { -43879, 10, -4 }, { -26523, 10, -4 }, { 49106, 10, -4 }, { -50304, 10, -4 }, { -98, 10, -2 }, { 38022, 10, -4 }, { 65149, 10, -4 }, { -39949, 10, -4 }, { -4888, 10, -3 }, { -32304, 10, -4 }, { -338, 10, -2 }, { -43101, 10, -4 }, { -38616, 10, -4 }, { -56217, 10, -4 }, { -22665, 10, -4 }, { -59575, 10, -4 }, { -45966, 10, -4 }, { -5476, 10, -3 }, { 1919, 10, -4 }, { 25684, 10, -4 }, { 14142, 10, -4 }, { 124, 10, -3 }, { 25004, 10, -4 }, { 38429, 10, -4 }, { 12782, 10, -4 }, { 49823, 10, -4 }, { 54281, 10, -4 }, { 47236, 10, -4 }, { 51629, 10, -4 }, { 69122, 10, -4 }, { 62774, 10, -4 }, { -28273, 10, -4 }, { -31808, 10, -4 }, { -63218, 10, -4 }, { -69719, 10, -4 }, { -56493, 10, -4 }, { -59653, 10, -4 }, { -448, 10, -2 }, { -60502, 10, -4 }, { -842, 10, -3 }, { 14415, 10, -4 }, { -7851, 10, -4 }, { 3387, 10, -3 }, { 12262, 10, -4 }, { 47505, 10, -4 }, { 57852, 10, -4 }, { 29148, 10, -4 }, { 38553, 10, -4 }, { 46378, 10, -4 }, { 77857, 10, -4 }, { 66375, 10, -4 } }, y { { -21472, 10, -4 }, { 2556, 10, -3 }, { 1971, 10, -3 }, { -18355, 10, -4 }, { 10573, 10, -4 }, { 4087, 10, -4 }, { -1119, 10, -3 }, { 163, 10, -4 }, { -10738, 10, -4 }, { 3458, 10, -4 }, { -3786, 10, -4 }, { -15329, 10, -4 }, { 7567, 10, -4 }, { -13903, 10, -4 }, { 14492, 10, -4 }, { -29643, 10, -4 }, { 4289, 10, -4 }, { -6437, 10, -4 }, { 18525, 10, -4 }, { 20769, 10, -4 }, { 12937, 10, -4 }, { 31948, 10, -4 }, { 34191, 10, -4 }, { 14955, 10, -4 }, { 3978, 10, -3 }, { -2613, 10, -4 }, { -13664, 10, -4 }, { -25595, 10, -4 }, { -35632, 10, -4 }, { -21182, 10, -4 }, { -33465, 10, -4 }, { -1554, 10, -4 }, { 16033, 10, -4 }, { -22204, 10, -4 }, { -26083, 10, -4 }, { -37065, 10, -4 }, { -34528, 10, -4 }, { 10132, 10, -4 }, { -9022, 10, -4 }, { 902, 10, -4 }, { 2375, 10, -4 }, { 36965, 10, -4 }, { 40479, 10, -4 }, { 50235, 10, -4 }, { -6592, 10, -4 }, { 475, 10, -3 }, { 835, 10, -4 }, { -27185, 10, -4 }, { -45127, 10, -4 }, { -18989, 10, -4 }, { -41146, 10, -4 } }, z { { -28941, 10, -4 }, { -11352, 10, -4 }, { -873, 10, -4 }, { -6742, 10, -4 }, { -4258, 10, -4 }, { 12195, 10, -4 }, { 387, 10, -4 }, { 5632, 10, -4 }, { 5325, 10, -4 }, { -6462, 10, -4 }, { -17604, 10, -4 }, { -18294, 10, -4 }, { 17504, 10, -4 }, { 1691, 10, -3 }, { -7666, 10, -4 }, { -6993, 10, -4 }, { 28894, 10, -4 }, { 28597, 10, -4 }, { -4253, 10, -4 }, { -519, 10, -4 }, { -517, 10, -4 }, { -7991, 10, -4 }, { -4257, 10, -4 }, { 3381, 10, -4 }, { -7996, 10, -4 }, { 17171, 10, -4 }, { 8037, 10, -4 }, { 7881, 10, -4 }, { -678, 10, -4 }, { -7808, 10, -4 }, { -8705, 10, -4 }, { -2669, 10, -3 }, { 18047, 10, -4 }, { 17164, 10, -4 }, { -494, 10, -3 }, { 436, 10, -4 }, { -16779, 10, -4 }, { 37974, 10, -4 }, { 37445, 10, -4 }, { -1386, 10, -4 }, { 2029, 10, -4 }, { -10998, 10, -4 }, { -4283, 10, -4 }, { -10895, 10, -4 }, { 27112, 10, -4 }, { 18374, 10, -4 }, { 15878, 10, -4 }, { 14185, 10, -4 }, { -1093, 10, -4 }, { -13859, 10, -4 }, { -15452, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03532D4F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 977708, 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 { 50772, 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 { "10169797 241 18333726906648947658", "10319926 262 16200163100587444005", "10622 236 17770481343028764103", "10928967 22 18336259055557031170", "11059845 2 17487353555143276937", "11135926 11 18116718619904666508", "11200772 71 12901551268973334131", "11227688 84 18115583725877084434", "117089 54 18410859845812764286", "11991303 11 17535461522296342917", "12107183 9 18269565953076372369", "12120059 20 18262235642598149002", "12422481 6 17845934022635004622", "13553639 21 18262239915485467474", "1361 87 17531253884954675483", "13690498 29 18041280954806928524", "14289278 72 16916801664627267694", "14950920 106 17132103658842772528", "15320294 125 17774173305495166659", "15361156 5 18114186297969009565", "15448158 91 18263070060280965256", "15799311 1 18339372945443132734", "16989378 47 17749401351661145422", "19301676 85 17688014324159483687", "19303781 99 18115585925612807782", "19841028 212 18339355396645234639", "20715895 44 9151166559515924590", "20775530 9 18336541617281443024", "21599406 157 16226051037882415482", "23569914 2 12965739499610471763", "25269216 80 14057011537729002577", "314194 84 18336261344684993988", "34797466 226 15792010155431177861", "393628 179 11820150810264757430", "437795 150 17905057958923642510", "4408954 87 15739991405416882337", "474113 269 18130780205830283911", "50009960 94 17679553707587157946", "513202 73 18334860489651187645", "6201320 221 17694764621913589871", "6636798 310 16987409053988724743", "7918774 8 18261116231938484512", "7970288 3 18338791312097052870", "86090 222 17386007320635415584", "9555976 147 17275116015698104659" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60043, 10, -2 }, { 1909, 10, -2 }, { 468, 10, -2 }, { 22, 10, -1 }, { 1193, 10, -2 }, { 108, 10, -2 }, { 72, 10, -2 }, { -2074, 10, -2 }, { 346, 10, -2 }, { 557, 10, -2 }, { -199, 10, -2 }, { -465, 10, -2 }, { -89, 10, -2 }, { -69, 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 { 1315998, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3217, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 107, 28, 150, 175, 26, 51, 120, 14, 181, 171, 24, 178, 52, 180, 118, 185, 16, 50, 133, 139, 47, 58, 43, 163, 103, 97, 63, 152, 176, 94, 54, 91, 182, 184, 86, 76, 46, 113, 82, 22, 173, 114, 153, 137, 121, 11, 60, 6, 105, 69, 108, 186, 170, 166, 138, 72, 64, 8, 111, 99, 161, 106, 165, 122, 98, 4, 44, 115, 149, 179, 87, 48, 30, 109, 157, 1, 131, 13, 130, 174, 90, 15, 85, 140, 45, 80, 95, 154, 83, 110, 135, 17, 123, 25, 159, 32, 177, 104, 70, 146, 129, 124, 61, 29, 89, 164, 156, 53, 19, 27, 167, 66, 75, 23, 142, 187, 158, 145, 143, 172, 127, 126, 160, 147, 73, 148, 57, 10, 40, 183, 162, 116, 56, 168, 59, 125, 132, 119, 37, 169, 12, 88, 144, 84, 117, 18, 7, 5, 74, 67, 100, 78, 93, 141, 55, 9, 96, 3, 49, 41, 71, 42, 155, 101, 102, 136, 112, 21, 38, 151, 35, 79, 81, 128, 77, 65, 31, 20, 62, 92, 68, 134, 34, 33, 36, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 -0.01", "11 -0.14", "12 0.62", "13 -0.15", "14 -0.15", "15 0.62", "16 0.3", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.54", "25 -0.15", "26 0.44", "27 0.17", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.16", "31 -0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "6 -0.73", "7 -0.62", "8 0.03", "9 0.12" } }, { 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 { 7, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 19 20 21 22 23 25 rings", "6 4 8 9 10 11 12 rings", "6 7 27 28 29 30 31 rings", "6 8 9 13 14 17 18 rings" } } }, count { heavy-atom 31, 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 4 } } }