PC-Compounds ::= { { id { id cid 70232210 }, 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 }, element { o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27 }, aid2 { 20, 9, 17, 18, 10, 21, 34, 14, 20, 37, 13, 18, 11, 23, 24, 27, 24, 43, 44, 12, 15, 11, 28, 29, 16, 13, 30, 20, 16, 22, 19, 31, 32, 19, 33, 35, 36, 24, 25, 23, 38, 39, 26, 40, 27, 41, 42 }, order { double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -29666, 10, -4 }, { -5551, 10, -3 }, { 39506, 10, -4 }, { -14017, 10, -4 }, { -32985, 10, -4 }, { 22365, 10, -4 }, { 67548, 10, -4 }, { 47966, 10, -4 }, { -59624, 10, -4 }, { 34535, 10, -4 }, { 21702, 10, -4 }, { -4953, 10, -3 }, { -36952, 10, -4 }, { -1781, 10, -4 }, { -73221, 10, -4 }, { 9999, 10, -4 }, { -66315, 10, -4 }, { -42247, 10, -4 }, { -77444, 10, -4 }, { -26606, 10, -4 }, { 51448, 10, -4 }, { -1502, 10, -4 }, { 10715, 10, -4 }, { 55952, 10, -4 }, { 59352, 10, -4 }, { 7135, 10, -3 }, { 74965, 10, -4 }, { 32919, 10, -4 }, { 41853, 10, -4 }, { -52319, 10, -4 }, { -7944, 10, -3 }, { 10019, 10, -4 }, { -65231, 10, -4 }, { 33705, 10, -4 }, { -3974, 10, -3 }, { -87518, 10, -4 }, { -13276, 10, -4 }, { -10102, 10, -4 }, { 11481, 10, -4 }, { 56569, 10, -4 }, { 77674, 10, -4 }, { 84227, 10, -4 }, { 42732, 10, -4 }, { 51505, 10, -4 } }, y { { -23369, 10, -4 }, { 16433, 10, -4 }, { -743, 10, -4 }, { -7736, 10, -4 }, { 10207, 10, -4 }, { -28918, 10, -4 }, { 21753, 10, -4 }, { 16619, 10, -4 }, { 4263, 10, -4 }, { -988, 10, -3 }, { -16131, 10, -4 }, { -549, 10, -3 }, { -2053, 10, -4 }, { -14856, 10, -4 }, { 4877, 10, -4 }, { -8735, 10, -4 }, { 24803, 10, -4 }, { 19185, 10, -4 }, { 17876, 10, -4 }, { -12281, 10, -4 }, { 6162, 10, -4 }, { -27999, 10, -4 }, { -34534, 10, -4 }, { 14844, 10, -4 }, { 4463, 10, -4 }, { 11398, 10, -4 }, { 19845, 10, -4 }, { -4692, 10, -4 }, { -17858, 10, -4 }, { -15229, 10, -4 }, { -3097, 10, -4 }, { 1517, 10, -4 }, { 34909, 10, -4 }, { 1163, 10, -4 }, { 2918, 10, -3 }, { 21781, 10, -4 }, { 1813, 10, -4 }, { -33567, 10, -4 }, { -44796, 10, -4 }, { -2126, 10, -4 }, { 10236, 10, -4 }, { 25482, 10, -4 }, { 8674, 10, -4 }, { 23149, 10, -4 } }, z { { -6512, 10, -4 }, { 2983, 10, -4 }, { -99, 10, -3 }, { 1572, 10, -4 }, { 4621, 10, -4 }, { 37, 10, -3 }, { -8901, 10, -4 }, { -21229, 10, -4 }, { -1948, 10, -4 }, { 9063, 10, -4 }, { 471, 10, -3 }, { -3637, 10, -4 }, { -317, 10, -4 }, { 1159, 10, -4 }, { -4035, 10, -4 }, { 5294, 10, -4 }, { 407, 10, -3 }, { 6182, 10, -4 }, { -226, 10, -4 }, { -2136, 10, -4 }, { 164, 10, -4 }, { -3371, 10, -4 }, { -3568, 10, -4 }, { -965, 10, -3 }, { 11478, 10, -4 }, { 12612, 10, -4 }, { 2241, 10, -4 }, { 18597, 10, -4 }, { 10861, 10, -4 }, { -75, 10, -2 }, { -7863, 10, -4 }, { 8869, 10, -4 }, { 7771, 10, -4 }, { -9078, 10, -4 }, { 10085, 10, -4 }, { -573, 10, -4 }, { 5025, 10, -4 }, { -6772, 10, -4 }, { -7011, 10, -4 }, { 19644, 10, -4 }, { 21339, 10, -4 }, { 2641, 10, -4 }, { -24687, 10, -4 }, { -2812, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042FA89200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 89526, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66085, 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 { "10 15 17821730537444267393", "10554248 39 18198043799589042095", "10673678 19 18342461417739533358", "10753850 27 10231756682387442566", "11297750 10 17390500797484603534", "11475781 23 17988929994295337124", "12838862 33 18339624698987971433", "13248334 5 18194401087628815562", "13540713 4 18338255815765511322", "13540713 5 18268408235746417078", "13685833 64 8862940584845834962", "13782708 43 10951758669476119651", "14257110 125 18412261735553029787", "14556957 393 15051184496570572168", "14565420 104 18187080620498333930", "14931854 50 17632579331440678392", "15183329 4 15913335684377644238", "15198563 99 17626373881309560079", "1577012 14 18261388992711524306", "15840311 113 18334296422541974534", "15961568 22 18334858281916912261", "16126227 98 18413390939044084187", "16989713 51 17487889224140044135", "18393751 57 17894351064614794483", "19302320 297 18113343028775723652", "19427546 20 18270956960108553343", "19611394 137 18042699467094588211", "20526848 3 18410011039498382417", "20554085 129 17917698116263008314", "20691028 202 18265049318381487660", "20715895 44 18411140264590769636", "21298829 104 18410575089016685708", "21585482 111 18262235495852823637", "23559900 14 8934413222114379671", "24204213 133 17827624869538344938", "25269216 80 16844993728564418621", "270888 7 18410854360685398178", "2748736 6 18409725175334244092", "3411729 13 18408602531203009626", "3918712 181 18343013411337268080", "397830 11 17385737910385453755", "4073 2 18335140874160360315", "4366758 26 18410300206768139544", "44249763 50 17416950880997857818", "445580 126 18409160000904027848", "45377200 153 15410313578074615023", "465052 167 7853571327326001370", "474113 269 10881689052970996945", "5219985 13 18413105065530700390", "543368 44 18341892983523779465", "54583773 228 18413100664370474341", "5718773 13 8934997070945600937", "5911458 16 18334296483077996912", "5937810 71 17275111604935860809", "59682541 52 16988571169750280326", "6327066 14 18412261748416930150", "6438161 24 10159692482473418629", "7970288 3 9367354717106563356", "9961470 85 18054780956010142736" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51491, 10, -2 }, { 2386, 10, -2 }, { 334, 10, -2 }, { 103, 10, -2 }, { 71, 10, -2 }, { 182, 10, -2 }, { -23, 10, -2 }, { -245, 10, -1 }, { 17, 10, -2 }, { -67, 10, -2 }, { -39, 10, -2 }, { -171, 10, -2 }, { -41, 10, -2 }, { -159, 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 { 1138951, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2729, 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 { 1, 187, 194, 113, 122, 78, 120, 127, 209, 177, 134, 52, 19, 116, 33, 140, 171, 201, 222, 89, 219, 193, 198, 25, 129, 44, 119, 170, 66, 208, 225, 109, 102, 176, 197, 143, 156, 188, 125, 138, 159, 167, 199, 220, 178, 227, 185, 215, 133, 135, 142, 30, 62, 123, 202, 104, 153, 148, 221, 164, 47, 141, 121, 103, 190, 22, 160, 205, 226, 212, 115, 181, 211, 223, 216, 29, 151, 161, 23, 11, 214, 81, 217, 158, 84, 118, 155, 21, 189, 92, 112, 87, 203, 207, 24, 71, 191, 204, 45, 195, 157, 117, 169, 43, 111, 61, 14, 37, 168, 126, 95, 98, 228, 8, 218, 49, 101, 144, 152, 77, 224, 64, 183, 145, 173, 54, 128, 200, 79, 69, 179, 180, 137, 96, 213, 36, 63, 41, 97, 106, 57, 162, 72, 28, 166, 110, 42, 82, 59, 76, 99, 48, 149, 172, 184, 83, 100, 186, 70, 206, 94, 93, 50, 130, 154, 16, 51, 18, 132, 53, 107, 73, 75, 55, 7, 139, 74, 12, 210, 39, 46, 65, 91, 60, 35, 67, 32, 147, 6, 17, 131, 27, 34, 38, 80, 26, 68, 10, 15, 108, 85, 196, 174, 105, 13, 136, 192, 5, 114, 31, 86, 182, 150, 3, 9, 163, 88, 90, 40, 58, 175, 2, 165, 20, 146, 124, 56, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 0.51", "11 0.17", "12 -0.11", "13 0.19", "14 0.12", "15 -0.15", "16 -0.15", "17 -0.3", "18 0.4", "19 -0.15", "2 0.29", "20 0.62", "21 0.1", "22 -0.15", "23 0.16", "24 0.41", "25 -0.15", "26 -0.15", "27 0.16", "3 -0.87", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.06", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "44 0.4", "5 -0.62", "6 -0.62", "7 -0.62", "8 -0.9", "9 -0.2" } }, { 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 { 6, 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 { "13", "1 1 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "3 2 5 18 cation", "5 2 9 15 17 19 rings", "6 2 5 9 12 13 18 rings", "6 6 11 14 16 22 23 rings", "6 7 21 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 6 } } }