PC-Compounds ::= { { id { id cid 1242618 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 18, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 11, 14, 17, 20, 14, 19, 23, 19, 21, 25, 20, 9, 10, 15, 11, 13, 12, 14, 16, 19, 26, 27, 18, 28, 29, 30, 31, 17, 32, 18, 33, 21, 22, 24, 34, 35, 36, 37, 25, 38, 39 }, order { single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -12557, 10, -4 }, { 31718, 10, -4 }, { -3339, 10, -3 }, { -66483, 10, -4 }, { -46387, 10, -4 }, { 59143, 10, -4 }, { 31801, 10, -4 }, { -24311, 10, -4 }, { -9628, 10, -4 }, { -32187, 10, -4 }, { -4258, 10, -4 }, { -47255, 10, -4 }, { -573, 10, -4 }, { -26363, 10, -4 }, { -29628, 10, -4 }, { 9505, 10, -4 }, { 18287, 10, -4 }, { 1325, 10, -3 }, { -52842, 10, -4 }, { 37935, 10, -4 }, { 52353, 10, -4 }, { 60127, 10, -4 }, { -73504, 10, -4 }, { 73188, 10, -4 }, { 72059, 10, -4 }, { -51196, 10, -4 }, { -50957, 10, -4 }, { -3995, 10, -4 }, { -40455, 10, -4 }, { -27256, 10, -4 }, { -25309, 10, -4 }, { 13301, 10, -4 }, { 20013, 10, -4 }, { 57136, 10, -4 }, { -84226, 10, -4 }, { -71162, 10, -4 }, { -70961, 10, -4 }, { 82287, 10, -4 }, { 7912, 10, -3 } }, y { { 13224, 10, -4 }, { -3877, 10, -4 }, { 21939, 10, -4 }, { 2611, 10, -4 }, { 5708, 10, -4 }, { 672, 10, -3 }, { 2645, 10, -4 }, { -11359, 10, -4 }, { -9916, 10, -4 }, { -911, 10, -4 }, { 2346, 10, -4 }, { -1221, 10, -4 }, { -20267, 10, -4 }, { 12248, 10, -4 }, { -24671, 10, -4 }, { 4555, 10, -4 }, { -5824, 10, -4 }, { -18236, 10, -4 }, { 2733, 10, -4 }, { 6, 10, -2 }, { 2458, 10, -4 }, { 56, 10, -3 }, { 6339, 10, -4 }, { 3957, 10, -4 }, { 7639, 10, -4 }, { 5574, 10, -4 }, { -11191, 10, -4 }, { -30152, 10, -4 }, { -24785, 10, -4 }, { -3254, 10, -3 }, { -2735, 10, -3 }, { 14284, 10, -4 }, { -26443, 10, -4 }, { -2807, 10, -4 }, { 5828, 10, -4 }, { -619, 10, -4 }, { 16595, 10, -4 }, { 375, 10, -3 }, { 10986, 10, -4 } }, z { { 10791, 10, -4 }, { 6661, 10, -4 }, { 13084, 10, -4 }, { -5759, 10, -4 }, { -1664, 10, -3 }, { -14177, 10, -4 }, { -1562, 10, -3 }, { 312, 10, -3 }, { 3872, 10, -4 }, { 6455, 10, -4 }, { 7682, 10, -4 }, { 6733, 10, -4 }, { 1058, 10, -4 }, { 10377, 10, -4 }, { -1586, 10, -4 }, { 8657, 10, -4 }, { 5768, 10, -4 }, { 1981, 10, -4 }, { -6682, 10, -4 }, { -5189, 10, -4 }, { -344, 10, -3 }, { 7415, 10, -4 }, { -17661, 10, -4 }, { 3152, 10, -4 }, { -10052, 10, -4 }, { 14376, 10, -4 }, { 9335, 10, -4 }, { -1894, 10, -4 }, { -3045, 10, -4 }, { 5656, 10, -4 }, { -11296, 10, -4 }, { 11659, 10, -4 }, { -27, 10, -3 }, { 17237, 10, -4 }, { -15585, 10, -4 }, { -25774, 10, -4 }, { -20501, 10, -4 }, { 8975, 10, -4 }, { -17512, 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 "0012F5FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 661251, 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 { 35554, 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 { "10299344 5 13901910024471983452", "10670039 82 18341335505127111256", "11315181 36 18409174337067336824", "12011746 2 18202279208646783731", "12236239 1 17967533502055476602", "12390115 104 17773612532821522601", "12516196 113 14117800211208246058", "12633257 1 11530773595670116547", "13288520 33 14979955878908425289", "13533116 47 18130793301090837638", "13540713 4 17912351324202513371", "13540713 5 17912645705550680219", "13583140 156 17240773895011483689", "13668630 136 14405191664219621836", "13673619 4 14261627344338307411", "13685833 64 13326853340069616110", "13885169 127 14117525320505967043", "13911987 19 18411129218045855871", "13914758 101 17095799941093882576", "13968360 50 18335979783714245210", "14123256 10 18201719552717052469", "14251764 18 11458435638608655738", "14341114 176 11746938711483756494", "14767858 380 18272083890337411677", "14931854 50 18272930484289409549", "15048467 5 17894346683194037063", "15131766 46 16879929680045543340", "15183329 4 18413394233204670906", "15238133 3 14996290184273761207", "1813 80 12607137235437868272", "18335252 114 17967523580211407884", "18335252 98 17968100828997576971", "19489759 90 18272377481728068298", "19958102 18 18342748377568777702", "200 152 13830140464506400266", "2026 5 16342316666427145958", "20281389 69 17676487263692590796", "20511986 3 18261104232158594290", "21033648 29 15213300893617655268", "21150785 3 16989122071555369334", "21267235 1 17561360721611403663", "21298829 104 18260551074272400029", "21403212 168 11386361531413270693", "21792961 116 18407761439367738755", "22122407 14 16588319284116101100", "22224240 67 13334735739156164785", "23402539 116 18342459279161960870", "23559900 14 18058724835725500880", "23576562 1 18264199387440023789", "25147074 1 18127974109462182979", "2838139 119 17095517409871579725", "300161 21 18259983790912786938", "3009799 131 18272086110656239964", "3103668 31 18054782056065310567", "335352 9 18272087219506726281", "34797466 226 16845575340261691928", "351380 3 11095884848072683476", "3633792 109 18115019689217646723", "4093350 32 15719661070531589464", "4325135 7 17275384309404358948", "465052 167 11383828294380716787", "484989 97 18196647613749532287", "5104073 3 11098443437331769997", "5207 217 18410855468971440547", "5385378 56 13118270443652066960", "59755656 215 18202845444055221910", "59755656 520 15574711426038992531", "6058803 2 17768530483104594979", "8863177 126 12103260751468183797", "999808 66 12679460915384452309" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4734, 10, -1 }, { 1895, 10, -2 }, { 166, 10, -2 }, { 134, 10, -2 }, { 1206, 10, -2 }, { 73, 10, -2 }, { 33, 10, -2 }, { -732, 10, -2 }, { 799, 10, -2 }, { -142, 10, -2 }, { -17, 10, -2 }, { -82, 10, -2 }, { -53, 10, -2 }, { -39, 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 { 1033509, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2563, 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 { 1, 182, 56, 218, 132, 245, 246, 236, 23, 258, 96, 259, 215, 260, 179, 139, 196, 217, 240, 181, 257, 247, 100, 188, 256, 155, 126, 142, 249, 115, 234, 206, 89, 242, 167, 244, 252, 224, 116, 250, 163, 176, 201, 138, 150, 237, 262, 141, 152, 187, 113, 49, 33, 189, 184, 248, 210, 229, 261, 99, 170, 231, 144, 157, 147, 108, 158, 207, 214, 111, 235, 105, 264, 107, 222, 123, 44, 134, 101, 69, 233, 109, 200, 133, 198, 243, 183, 203, 124, 208, 145, 205, 84, 263, 94, 228, 169, 185, 186, 104, 255, 211, 149, 204, 42, 82, 120, 162, 221, 40, 72, 168, 80, 136, 223, 77, 172, 164, 135, 202, 146, 61, 118, 156, 160, 125, 241, 216, 97, 227, 130, 27, 159, 197, 92, 153, 129, 20, 95, 68, 85, 194, 90, 190, 71, 51, 154, 93, 29, 225, 226, 28, 238, 73, 230, 65, 13, 251, 128, 174, 7, 191, 165, 140, 161, 98, 67, 119, 25, 14, 195, 239, 166, 253, 81, 74, 37, 10, 87, 102, 148, 58, 199, 15, 5, 232, 209, 88, 47, 75, 32, 63, 52, 17, 26, 122, 54, 46, 254, 121, 175, 64, 220, 76, 173, 193, 59, 79, 36, 143, 180, 60, 70, 131, 31, 91, 50, 86, 62, 110, 178, 66, 18, 4, 35, 213, 212, 34, 38, 192, 19, 78, 103, 106, 39, 53, 137, 43, 112, 171, 117, 16, 48, 83, 177, 219, 3, 55, 24, 151, 8, 114, 30, 12, 127, 11, 22, 21, 41, 6, 2, 45, 57, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.23", "10 -0.12", "11 0.08", "12 0.2", "13 -0.15", "14 0.71", "15 0.14", "16 -0.15", "17 0.08", "18 -0.15", "19 0.66", "2 -0.23", "20 0.81", "21 0.05", "22 -0.15", "23 0.28", "24 -0.15", "25 -0.01", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.43", "5 -0.57", "6 -0.28", "7 -0.57", "8 -0.17", "9 0.03" } }, { 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 { "7", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 6 21 22 24 25 rings", "6 1 8 9 10 11 14 rings", "6 9 11 13 16 17 18 rings" } } }, count { heavy-atom 25, 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 1 } } }