PC-Compounds ::= { { id { id cid 24871412 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { o, o, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 8, 22, 12, 13, 12, 16, 22, 31, 32, 30, 31, 32, 9, 10, 11, 13, 39, 40, 14, 41, 42, 15, 43, 44, 19, 20, 17, 18, 45, 46, 18, 47, 48, 17, 21, 49, 22, 50, 51, 23, 52, 53, 24, 54, 55, 23, 25, 26, 27, 56, 57, 28, 58, 29, 61, 30, 59, 60, 29, 62, 65, 63, 64, 33, 34, 34, 35, 36, 37, 66, 38, 67, 38, 68, 69 }, order { single, single, single, single, single, single, double, double, double, 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, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 2, top 19, bottom 3, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 17, bottom 21, below 49, parity any, type tetrahedral } }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 32839, 10, -4 }, { 14567, 10, -4 }, { -569, 10, -4 }, { 199, 10, -2 }, { -5371, 10, -3 }, { -3668, 10, -3 }, { -43292, 10, -4 }, { 39287, 10, -4 }, { 28472, 10, -4 }, { 50156, 10, -4 }, { 46065, 10, -4 }, { 5851, 10, -4 }, { 19802, 10, -4 }, { 59431, 10, -4 }, { 55209, 10, -4 }, { 9242, 10, -4 }, { 17775, 10, -4 }, { 65705, 10, -4 }, { 13466, 10, -4 }, { -528, 10, -3 }, { 17574, 10, -4 }, { 23508, 10, -4 }, { 20064, 10, -4 }, { -15695, 10, -4 }, { 23437, 10, -4 }, { 28278, 10, -4 }, { -26957, 10, -4 }, { 31624, 10, -4 }, { 34048, 10, -4 }, { -37218, 10, -4 }, { -50799, 10, -4 }, { -42356, 10, -4 }, { -54919, 10, -4 }, { -49814, 10, -4 }, { -62493, 10, -4 }, { -52014, 10, -4 }, { -64847, 10, -4 }, { -5966, 10, -3 }, { 32938, 10, -4 }, { 22017, 10, -4 }, { 56152, 10, -4 }, { 45715, 10, -4 }, { 51916, 10, -4 }, { 38489, 10, -4 }, { 53905, 10, -4 }, { 6736, 10, -3 }, { 60201, 10, -4 }, { 49277, 10, -4 }, { 3589, 10, -4 }, { 71604, 10, -4 }, { 72673, 10, -4 }, { 20999, 10, -4 }, { 6459, 10, -4 }, { -10496, 10, -4 }, { -1133, 10, -4 }, { -10972, 10, -4 }, { -20015, 10, -4 }, { 21715, 10, -4 }, { -31697, 10, -4 }, { -2277, 10, -3 }, { 30179, 10, -4 }, { 36145, 10, -4 }, { -32611, 10, -4 }, { -45177, 10, -4 }, { 40419, 10, -4 }, { -66485, 10, -4 }, { -48031, 10, -4 }, { -70762, 10, -4 }, { -61648, 10, -4 } }, y { { 1551, 10, -3 }, { 3709, 10, -4 }, { -10075, 10, -4 }, { 124, 10, -3 }, { -7527, 10, -4 }, { 28049, 10, -4 }, { 11836, 10, -4 }, { 18789, 10, -4 }, { 19688, 10, -4 }, { 8159, 10, -4 }, { 3248, 10, -3 }, { -7797, 10, -4 }, { 7544, 10, -4 }, { 11965, 10, -4 }, { 36435, 10, -4 }, { -11617, 10, -4 }, { 726, 10, -4 }, { 25708, 10, -4 }, { -20507, 10, -4 }, { -4764, 10, -4 }, { -23943, 10, -4 }, { 5661, 10, -4 }, { -27813, 10, -4 }, { 4626, 10, -4 }, { -31072, 10, -4 }, { -38866, 10, -4 }, { 7385, 10, -4 }, { -42044, 10, -4 }, { -45929, 10, -4 }, { 17065, 10, -4 }, { 198, 10, -4 }, { 17818, 10, -4 }, { -1434, 10, -4 }, { 9221, 10, -4 }, { -1134, 10, -3 }, { 10531, 10, -4 }, { -10223, 10, -4 }, { 607, 10, -4 }, { 20855, 10, -4 }, { 28405, 10, -4 }, { 6717, 10, -4 }, { -1655, 10, -4 }, { 32248, 10, -4 }, { 40259, 10, -4 }, { 11845, 10, -4 }, { 4453, 10, -4 }, { 45902, 10, -4 }, { 3819, 10, -3 }, { -1276, 10, -3 }, { 2847, 10, -3 }, { 25234, 10, -4 }, { -1796, 10, -3 }, { -27708, 10, -4 }, { -14029, 10, -4 }, { -484, 10, -4 }, { 14086, 10, -4 }, { 204, 10, -4 }, { -28083, 10, -4 }, { -2046, 10, -4 }, { 11767, 10, -4 }, { -42048, 10, -4 }, { -47545, 10, -4 }, { 26778, 10, -4 }, { 18594, 10, -4 }, { -54484, 10, -4 }, { -19662, 10, -4 }, { 18854, 10, -4 }, { -17798, 10, -4 }, { 1227, 10, -4 } }, z { { 19428, 10, -4 }, { -15859, 10, -4 }, { -2873, 10, -4 }, { 31244, 10, -4 }, { -20334, 10, -4 }, { 3977, 10, -4 }, { -11836, 10, -4 }, { 6786, 10, -4 }, { -4092, 10, -4 }, { 3964, 10, -4 }, { 8854, 10, -4 }, { -15509, 10, -4 }, { -3689, 10, -4 }, { -7556, 10, -4 }, { -2709, 10, -4 }, { 751, 10, -3 }, { 7681, 10, -4 }, { -5444, 10, -4 }, { -19882, 10, -4 }, { -25562, 10, -4 }, { 4868, 10, -4 }, { 20392, 10, -4 }, { -8418, 10, -4 }, { -19574, 10, -4 }, { 15401, 10, -4 }, { -10966, 10, -4 }, { -29535, 10, -4 }, { 12748, 10, -4 }, { -413, 10, -4 }, { -23769, 10, -4 }, { -11392, 10, -4 }, { 627, 10, -4 }, { 2545, 10, -4 }, { 9813, 10, -4 }, { 8451, 10, -4 }, { 2337, 10, -3 }, { 22183, 10, -4 }, { 29571, 10, -4 }, { -1402, 10, -3 }, { -2417, 10, -4 }, { 13058, 10, -4 }, { 1938, 10, -4 }, { 18151, 10, -4 }, { 10445, 10, -4 }, { -17019, 10, -4 }, { -8482, 10, -4 }, { -346, 10, -4 }, { -11758, 10, -4 }, { 1682, 10, -3 }, { -14256, 10, -4 }, { 3017, 10, -4 }, { -27433, 10, -4 }, { -24301, 10, -4 }, { -28288, 10, -4 }, { -34771, 10, -4 }, { -16657, 10, -4 }, { -10537, 10, -4 }, { 25706, 10, -4 }, { -32477, 10, -4 }, { -38678, 10, -4 }, { -21184, 10, -4 }, { 2095, 10, -3 }, { -2167, 10, -3 }, { -31146, 10, -4 }, { -2458, 10, -4 }, { 2775, 10, -4 }, { 29051, 10, -4 }, { 27261, 10, -4 }, { 40239, 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 "017B81F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 933537, 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 { 62439, 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 17968104066364091123", "10369192 42 18262241143955857148", "10670039 82 15841551890663751141", "10794284 68 16228605384092978270", "11049842 53 16271922666955311086", "11445158 3 18198044890637284254", "11488393 25 18263355902880758522", "11578080 2 18336840744125788874", "11607047 403 17968386735694786730", "1200032 147 16844474694551442867", "12758862 65 17242191243136737041", "13636023 51 18189886518390311589", "13782708 43 17531527547412690170", "14950920 106 18199759059730385259", "15183329 4 15913330216774026724", "15328829 1 17489311828729117218", "15444296 121 17479464438828064672", "16114785 44 17764867292596993194", "16992727 255 15913065234561351656", "17809404 112 16733250284608650871", "17913733 40 18409445916465543554", "19311894 1 15554160480348944405", "21223535 225 10015324403220238195", "21365058 27 18339083808392180102", "21458453 9 15792293838000544724", "21927370 108 17837495142587130462", "22121540 332 18187093857824877462", "2260408 40 18187942650889444557", "23559900 14 17532373059137827151", "24941158 1 18335424517277384290", "38570 142 17560807670597757549", "42626532 9 17753054890807435525", "437795 51 18336274461942332502", "469060 322 18266442382575935733", "4756261 7 16301212771903830508", "552612 73 18334018310978687642", "563151 40 18268713990520606590", "6371380 46 17466216436817146021", "6703917 75 18194975260346540580", "6823239 73 17386293060641315583" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74183, 10, -2 }, { 1612, 10, -2 }, { 462, 10, -2 }, { 29, 10, -1 }, { 161, 10, -1 }, { 42, 10, -1 }, { 1, 10, -2 }, { -89, 10, -1 }, { 574, 10, -2 }, { -962, 10, -2 }, { 37, 10, -2 }, { 355, 10, -2 }, { -3, 10, -2 }, { 91, 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 { 1654921, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3903, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 15, 61, 7, 24, 35, 64, 46, 27, 63, 59, 21, 17, 6, 67, 55, 65, 58, 20, 18, 19, 37, 57, 22, 43, 32, 14, 13, 36, 52, 45, 9, 62, 10, 5, 48, 8, 56, 12, 29, 39, 2, 47, 34, 26, 53, 41, 3, 11, 40, 23, 68, 25, 44, 4, 38, 60, 33, 66, 42, 16, 49, 54, 51, 31, 28, 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 { "38", "1 -0.43", "12 0.56", "13 -0.06", "16 0.56", "17 -0.12", "19 0.14", "2 -0.36", "21 -0.14", "22 0.71", "23 -0.14", "25 -0.15", "26 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "30 0.3", "31 0.54", "32 0.54", "33 0.09", "34 0.09", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.57", "5 -0.57", "58 0.15", "6 -0.57", "61 0.15", "62 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.42", "8 0.28", "9 0.14" } }, { 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 { 72, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 31 32 33 34 rings", "6 1 8 9 13 17 22 rings", "6 2 3 12 13 16 17 rings", "6 21 23 25 26 28 29 rings", "6 3 12 16 19 21 23 rings", "6 33 34 35 36 37 38 rings", "6 8 10 11 14 15 18 rings" } } }, count { heavy-atom 38, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }