PC-Compounds ::= { { id { id cid 24794246 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30 }, aid2 { 13, 6, 21, 22, 23, 7, 9, 13, 8, 10, 12, 14, 8, 11, 31, 32, 33, 10, 34, 35, 36, 37, 38, 39, 40, 15, 16, 14, 17, 18, 41, 19, 42, 21, 43, 20, 44, 20, 45, 46, 22, 47, 48, 24, 25, 26, 28, 27, 29, 30, 49, 30, 50, 51, 52, 53, 54, 55, 56, 57 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 31, 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 }, conformers { { x { { 12969, 10, -4 }, { -23423, 10, -4 }, { -3859, 10, -3 }, { 20185, 10, -4 }, { 40927, 10, -4 }, { -10733, 10, -4 }, { 34303, 10, -4 }, { 42325, 10, -4 }, { 17033, 10, -4 }, { 28433, 10, -4 }, { 40646, 10, -4 }, { 51015, 10, -4 }, { 10584, 10, -4 }, { -3569, 10, -4 }, { 59563, 10, -4 }, { 52559, 10, -4 }, { -11133, 10, -4 }, { 69655, 10, -4 }, { 62652, 10, -4 }, { 71199, 10, -4 }, { -23536, 10, -4 }, { -36258, 10, -4 }, { -49821, 10, -4 }, { -49231, 10, -4 }, { -61868, 10, -4 }, { -60688, 10, -4 }, { -73325, 10, -4 }, { -3643, 10, -3 }, { -62707, 10, -4 }, { -72735, 10, -4 }, { 34579, 10, -4 }, { 38713, 10, -4 }, { 52828, 10, -4 }, { 8059, 10, -4 }, { 14841, 10, -4 }, { 25516, 10, -4 }, { 29802, 10, -4 }, { 40455, 10, -4 }, { 35306, 10, -4 }, { 51071, 10, -4 }, { 58535, 10, -4 }, { 46174, 10, -4 }, { -8086, 10, -4 }, { 76288, 10, -4 }, { 63878, 10, -4 }, { 79056, 10, -4 }, { -44449, 10, -4 }, { -36036, 10, -4 }, { -6039, 10, -3 }, { -82788, 10, -4 }, { -36625, 10, -4 }, { -27944, 10, -4 }, { -34683, 10, -4 }, { -71369, 10, -4 }, { -63659, 10, -4 }, { -53862, 10, -4 }, { -81659, 10, -4 } }, y { { -39417, 10, -4 }, { -2398, 10, -3 }, { 1747, 10, -4 }, { -17395, 10, -4 }, { 277, 10, -3 }, { -29506, 10, -4 }, { -20719, 10, -4 }, { -8491, 10, -4 }, { -3324, 10, -4 }, { 4091, 10, -4 }, { -27255, 10, -4 }, { 12288, 10, -4 }, { -27559, 10, -4 }, { -2395, 10, -3 }, { 1494, 10, -3 }, { 19172, 10, -4 }, { -1493, 10, -3 }, { 24476, 10, -4 }, { 28707, 10, -4 }, { 31359, 10, -4 }, { -15317, 10, -4 }, { -8526, 10, -4 }, { 9332, 10, -4 }, { 20984, 10, -4 }, { 5431, 10, -4 }, { 28736, 10, -4 }, { 13181, 10, -4 }, { 25325, 10, -4 }, { -7005, 10, -4 }, { 24834, 10, -4 }, { -28196, 10, -4 }, { -5375, 10, -4 }, { -11473, 10, -4 }, { -2569, 10, -4 }, { 1341, 10, -4 }, { 14632, 10, -4 }, { 137, 10, -4 }, { -20657, 10, -4 }, { -36408, 10, -4 }, { -29956, 10, -4 }, { 9898, 10, -4 }, { 17251, 10, -4 }, { -9031, 10, -4 }, { 26573, 10, -4 }, { 34047, 10, -4 }, { 38785, 10, -4 }, { -15805, 10, -4 }, { -418, 10, -3 }, { 37827, 10, -4 }, { 1026, 10, -3 }, { 35995, 10, -4 }, { 23837, 10, -4 }, { 19727, 10, -4 }, { -6773, 10, -4 }, { -15777, 10, -4 }, { -817, 10, -3 }, { 30863, 10, -4 } }, z { { 5735, 10, -4 }, { -6804, 10, -4 }, { -3269, 10, -4 }, { 2504, 10, -4 }, { 391, 10, -4 }, { -8044, 10, -4 }, { 491, 10, -3 }, { 9661, 10, -4 }, { -201, 10, -4 }, { -7129, 10, -4 }, { -7431, 10, -4 }, { -943, 10, -4 }, { 3478, 10, -4 }, { 177, 10, -3 }, { 9755, 10, -4 }, { -12976, 10, -4 }, { 945, 10, -3 }, { 842, 10, -3 }, { -14312, 10, -4 }, { -3613, 10, -4 }, { 3647, 10, -4 }, { 6404, 10, -4 }, { -1513, 10, -4 }, { 6131, 10, -4 }, { -736, 10, -3 }, { 7928, 10, -4 }, { -5565, 10, -4 }, { 1248, 10, -3 }, { -15587, 10, -4 }, { 208, 10, -3 }, { 12945, 10, -4 }, { 19545, 10, -4 }, { 10758, 10, -4 }, { -6409, 10, -4 }, { 9479, 10, -4 }, { -8009, 10, -4 }, { -17262, 10, -4 }, { -16154, 10, -4 }, { -10194, 10, -4 }, { -5451, 10, -4 }, { 19324, 10, -4 }, { -21553, 10, -4 }, { 17969, 10, -4 }, { 16761, 10, -4 }, { -2369, 10, -3 }, { -4651, 10, -4 }, { 6107, 10, -4 }, { 16467, 10, -4 }, { 13877, 10, -4 }, { -1004, 10, -3 }, { 14962, 10, -4 }, { 5718, 10, -4 }, { 21718, 10, -4 }, { -22292, 10, -4 }, { -9114, 10, -4 }, { -21938, 10, -4 }, { 3488, 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 "017A548600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 95898, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18410293627073128618", "10533779 1 18335972151578641324", "10595046 47 18341887460343939247", "10675989 125 18336830780265645418", "10816530 90 18335428924947915078", "11135609 187 18410290294700291905", "11273773 42 18341890810070069565", "1200032 147 18187366536892559128", "12107183 9 18261097579497444322", "12422481 6 17240196656013046612", "12821665 9 18412821392342649551", "13248334 5 18192710051746132322", "13540713 4 18263664964243475538", "1361 87 13254504414353285309", "14251764 75 18409452479048990792", "14294032 229 18198628924374547251", "14394314 77 18411986824099731185", "14565420 104 18113615660071640378", "14849402 71 18118966893107220042", "14931854 50 17917717906891883904", "15064981 113 17418106412284860054", "15198563 99 17698992213803987679", "15289351 153 18412256251844897360", "15347591 1 18410012165313629354", "15439362 3 18410859885116368294", "15684393 108 12319456623500717928", "15685185 35 18264208174442262733", "15803439 3 16917072191405703166", "15840311 113 18335424504935573917", "15980000 95 17761214311480907394", "16112460 7 18408604742984397440", "16126227 98 18411702114800467673", "17899979 129 18342464703531887990", "18393751 57 18114465566192126139", "19053607 189 18412254026197991144", "19302320 297 17968100858603814812", "19304671 126 17988374688977930188", "19438510 23 18187364354616584874", "20058555 10 18410012139253058057", "20691028 202 18336825389976096260", "21033648 144 18187358806115287903", "21033648 29 17895203207100211923", "21298829 104 18409448106751684853", "23522609 53 17630615514613372169", "23569914 152 17628661673728848662", "24204213 133 17898553295357378698", "245318 6 18187664504232658045", "270888 7 18408885161314302578", "2748736 6 18408880758920368952", "2835820 40 18196094335878495273", "2838139 119 18262515867375664967", "3610482 184 18202557393752574839", "3918712 181 18341041990972513376", "393628 179 18200019789635891344", "393628 194 18335142041811365661", "4073 2 18334579040776772299", "437795 171 18045780083427098317", "44249763 50 17488448853761016800", "44802255 64 17345480469255999486", "5104073 3 17894347791438453706", "5219985 13 18411138052044770198", "54583773 228 18412538801133767981", "5718773 13 9727638297470134076", "5776283 40 18270960270821691121", "6036956 94 18338525144896332505", "6327066 14 18410572911499324135", "636775 72 17979635960066980824", "636775 8 8790343161682059024", "6712543 237 14996283621922572337", "6898599 12 18271242824051321183", "7288768 16 18040718107816885658", "9849439 229 18407761451994034610" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58483, 10, -2 }, { 2248, 10, -2 }, { 466, 10, -2 }, { 118, 10, -2 }, { 69, 10, -1 }, { 112, 10, -2 }, { -16, 10, -2 }, { -2649, 10, -2 }, { -282, 10, -2 }, { -311, 10, -2 }, { 2, 10, -1 }, { -16, 10, -2 }, { -33, 10, -2 }, { -207, 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 { 1256661, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3236, 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, 252, 261, 156, 12, 267, 231, 26, 29, 249, 32, 200, 144, 97, 198, 208, 193, 178, 63, 44, 253, 241, 5, 240, 201, 234, 211, 183, 217, 212, 66, 159, 251, 136, 106, 244, 89, 25, 259, 67, 133, 243, 16, 123, 164, 194, 79, 204, 273, 80, 30, 39, 55, 137, 104, 8, 99, 158, 190, 237, 14, 49, 65, 152, 272, 271, 230, 209, 34, 157, 117, 216, 162, 74, 179, 83, 266, 43, 112, 46, 235, 47, 225, 108, 111, 110, 126, 35, 186, 109, 24, 213, 73, 102, 170, 250, 91, 180, 59, 57, 239, 165, 268, 130, 233, 191, 214, 146, 98, 56, 210, 195, 174, 160, 236, 143, 227, 189, 36, 96, 22, 258, 48, 224, 70, 248, 58, 116, 124, 149, 75, 76, 50, 222, 202, 269, 53, 177, 169, 103, 229, 197, 125, 140, 238, 132, 206, 18, 205, 52, 88, 215, 114, 218, 107, 121, 150, 226, 264, 173, 71, 232, 15, 242, 247, 4, 90, 221, 203, 175, 128, 135, 161, 141, 142, 86, 255, 119, 28, 171, 9, 257, 85, 94, 274, 188, 7, 167, 219, 182, 196, 153, 45, 163, 220, 105, 42, 64, 176, 13, 166, 113, 265, 270, 263, 168, 10, 246, 184, 185, 68, 129, 101, 192, 228, 120, 151, 77, 81, 262, 20, 3, 17, 223, 147, 145, 78, 51, 245, 27, 148, 41, 95, 187, 61, 127, 72, 260, 138, 33, 172, 254, 207, 23, 19, 154, 115, 122, 181, 40, 60, 37, 54, 100, 38, 256, 31, 199, 92, 11, 93, 134, 69, 118, 82, 139, 2, 21, 6, 131, 84, 87, 155, 62 } } } } }, 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 -0.57", "10 0.37", "12 0.1", "13 0.72", "14 0.2", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.02", "20 -0.15", "21 -0.04", "22 0.46", "23 0.08", "24 -0.14", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.14", "29 0.14", "3 -0.36", "30 -0.15", "4 -0.66", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.15", "5 -0.84", "50 0.15", "57 0.15", "6 -0.41", "7 0.3", "8 0.37", "9 0.3" } }, { 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 { "8", "1 1 acceptor", "1 3 acceptor", "1 5 cation", "1 6 acceptor", "5 2 6 14 17 21 rings", "6 12 15 16 18 19 20 rings", "6 23 24 25 26 27 30 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }