PC-Compounds ::= { { id { id cid 53383378 }, 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 }, element { o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 35, 36, 36, 37, 38, 39, 39, 39, 40, 40 }, aid2 { 12, 17, 31, 39, 33, 40, 10, 11, 12, 13, 15, 16, 19, 43, 17, 25, 45, 34, 35, 14, 17, 41, 15, 18, 13, 16, 23, 24, 22, 21, 26, 42, 20, 28, 21, 29, 44, 27, 46, 34, 47, 35, 48, 30, 32, 27, 49, 50, 36, 51, 37, 52, 31, 53, 33, 38, 54, 38, 55, 56, 37, 57, 58, 59, 40, 60, 61, 62, 63 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 14, bottom 17, below 41, 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 }, conformers { { x { { 18345, 10, -4 }, { -11127, 10, -4 }, { -76189, 10, -4 }, { -73932, 10, -4 }, { 5728, 10, -4 }, { 274, 10, -2 }, { 43382, 10, -4 }, { -28389, 10, -4 }, { 72, 10, -2 }, { -5496, 10, -4 }, { 4846, 10, -4 }, { 17006, 10, -4 }, { 2841, 10, -3 }, { -1041, 10, -4 }, { 15695, 10, -4 }, { 41144, 10, -4 }, { -15144, 10, -4 }, { -6499, 10, -4 }, { 56108, 10, -4 }, { 62117, 10, -4 }, { 52559, 10, -4 }, { 15068, 10, -4 }, { 8033, 10, -4 }, { -6, 10, -1 }, { -40059, 10, -4 }, { -7013, 10, -4 }, { 3767, 10, -4 }, { 62694, 10, -4 }, { 75344, 10, -4 }, { -5264, 10, -3 }, { -64128, 10, -4 }, { -38967, 10, -4 }, { -63033, 10, -4 }, { 11801, 10, -4 }, { -1605, 10, -4 }, { 75808, 10, -4 }, { 82056, 10, -4 }, { -50449, 10, -4 }, { -86891, 10, -4 }, { -85908, 10, -4 }, { -10484, 10, -4 }, { -15327, 10, -4 }, { 36742, 10, -4 }, { 53982, 10, -4 }, { -30102, 10, -4 }, { 2347, 10, -3 }, { 12061, 10, -4 }, { -13074, 10, -4 }, { -15866, 10, -4 }, { 3392, 10, -4 }, { 57837, 10, -4 }, { 80334, 10, -4 }, { -53542, 10, -4 }, { -29592, 10, -4 }, { 18842, 10, -4 }, { -5166, 10, -4 }, { 81208, 10, -4 }, { 9226, 10, -3 }, { -4952, 10, -3 }, { -8649, 10, -3 }, { -96297, 10, -4 }, { -85884, 10, -4 }, { -94377, 10, -4 } }, y { { -10245, 10, -4 }, { -2682, 10, -4 }, { -2399, 10, -4 }, { -5091, 10, -4 }, { 7915, 10, -4 }, { 23829, 10, -4 }, { -8316, 10, -4 }, { -1381, 10, -4 }, { -38716, 10, -4 }, { -297, 10, -4 }, { 2208, 10, -3 }, { 1766, 10, -4 }, { 10941, 10, -4 }, { -13781, 10, -4 }, { 2968, 10, -3 }, { 5134, 10, -4 }, { -1752, 10, -4 }, { 2865, 10, -3 }, { -10597, 10, -4 }, { 1878, 10, -4 }, { 11709, 10, -4 }, { 43678, 10, -4 }, { -14571, 10, -4 }, { -25443, 10, -4 }, { -241, 10, -3 }, { 42592, 10, -4 }, { 50116, 10, -4 }, { -22627, 10, -4 }, { 2399, 10, -4 }, { -1783, 10, -4 }, { -2879, 10, -4 }, { -4099, 10, -4 }, { -4296, 10, -4 }, { -27165, 10, -4 }, { -37551, 10, -4 }, { -21864, 10, -4 }, { -9554, 10, -4 }, { -506, 10, -3 }, { -7012, 10, -4 }, { -791, 10, -4 }, { 4367, 10, -4 }, { 234, 10, -2 }, { -15602, 10, -4 }, { 22433, 10, -4 }, { -339, 10, -4 }, { 49657, 10, -4 }, { -5695, 10, -4 }, { -25688, 10, -4 }, { 47558, 10, -4 }, { 60961, 10, -4 }, { -32214, 10, -4 }, { 11926, 10, -4 }, { -552, 10, -4 }, { -4763, 10, -4 }, { -28325, 10, -4 }, { -4694, 10, -3 }, { -31024, 10, -4 }, { -9213, 10, -4 }, { -63, 10, -2 }, { -17965, 10, -4 }, { -414, 10, -3 }, { 10168, 10, -4 }, { -3911, 10, -4 } }, z { { 1478, 10, -4 }, { -10063, 10, -4 }, { 2503, 10, -4 }, { -26109, 10, -4 }, { 888, 10, -3 }, { 305, 10, -4 }, { -6469, 10, -4 }, { 5793, 10, -4 }, { 28034, 10, -4 }, { 13273, 10, -4 }, { 9732, 10, -4 }, { 3502, 10, -4 }, { -385, 10, -4 }, { 18457, 10, -4 }, { 5227, 10, -4 }, { -523, 10, -3 }, { 1503, 10, -4 }, { 14764, 10, -4 }, { -11198, 10, -4 }, { -13009, 10, -4 }, { -9202, 10, -4 }, { 5775, 10, -4 }, { 28963, 10, -4 }, { 12734, 10, -4 }, { -2142, 10, -4 }, { 15269, 10, -4 }, { 10761, 10, -4 }, { -13984, 10, -4 }, { -17836, 10, -4 }, { 3857, 10, -4 }, { -3984, 10, -4 }, { -15948, 10, -4 }, { -17839, 10, -4 }, { 33344, 10, -4 }, { 17841, 10, -4 }, { -18758, 10, -4 }, { -20662, 10, -4 }, { -23812, 10, -4 }, { -5785, 10, -4 }, { -19578, 10, -4 }, { 21828, 10, -4 }, { 18236, 10, -4 }, { -4251, 10, -4 }, { -9387, 10, -4 }, { 15768, 10, -4 }, { 2314, 10, -4 }, { 33721, 10, -4 }, { 4541, 10, -4 }, { 19135, 10, -4 }, { 11132, 10, -4 }, { -12504, 10, -4 }, { -19367, 10, -4 }, { 14624, 10, -4 }, { -21283, 10, -4 }, { 41518, 10, -4 }, { 13729, 10, -4 }, { -21018, 10, -4 }, { -24385, 10, -4 }, { -34569, 10, -4 }, { -6253, 10, -4 }, { -982, 10, -4 }, { -19077, 10, -4 }, { -25767, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E90D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1357765, 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 { 81366, 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 { "10165383 225 17676487263339182295", "10190206 1 18187088312547137077", "10369192 42 16515401885049612583", "10483366 6 18272091586634528318", "10693767 8 18202277026370939399", "11115154 58 18060142046205857913", "11297750 10 17539433306514943554", "11607047 403 17058346318766331288", "11720765 8 17987795344718108953", "12202916 173 18342462530653119022", "12539745 222 16199880457901517560", "12788726 201 18337400340500348032", "13383668 362 11095008584713757623", "13540713 4 17974858576994095752", "13636023 51 14763201532226334067", "13911987 19 18187090533177059082", "14068700 675 17203334403268337328", "14931854 50 18334013869596953148", "15160629 131 18057337097564884574", "15198563 99 18341338777565734588", "15324884 4 17607534819319838545", "15351339 4 18188205399602555648", "15439362 3 18055347200224455201", "15629462 23 18341629087394518513", "15773216 30 17749666268954419955", "15775530 1 17542223905569726320", "15927050 60 17691140240397404648", "15968369 26 17977949317746040920", "16090146 7 17678483942527884946", "16992610 120 10881692265727651658", "19301676 85 18341060653027459590", "20105231 36 18340772624579131207", "20465049 17 18336260228156702747", "20775438 99 17912343618424398934", "21033648 29 17751912764799426729", "23536364 44 18337668611867376060", "249057 3 18201437021389566095", "3388396 114 18264498299878421298", "4015057 19 18268724964272525160", "44802255 64 16371593465471672706", "45266715 3 18409161135076126610", "5219985 9 17918277541025057268", "5758199 1 11891332058336111389", "58902169 19 17775279513441590261", "6086070 43 18336545023143192339" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7748, 10, -1 }, { 2138, 10, -2 }, { 458, 10, -2 }, { 279, 10, -2 }, { 1491, 10, -2 }, { 529, 10, -2 }, { -103, 10, -2 }, { -1125, 10, -2 }, { 2528, 10, -2 }, { -362, 10, -2 }, { -41, 10, -1 }, { 29, 10, -2 }, { -248, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1755984, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3977, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 85, 46, 96, 81, 89, 97, 76, 91, 48, 80, 49, 98, 63, 32, 74, 31, 40, 87, 50, 60, 75, 99, 56, 92, 62, 84, 28, 58, 54, 103, 45, 61, 24, 27, 53, 82, 47, 100, 59, 86, 64, 77, 67, 95, 93, 101, 52, 102, 104, 29, 51, 42, 44, 41, 55, 57, 90, 78, 43, 16, 35, 70, 72, 65, 21, 23, 71, 37, 19, 6, 11, 94, 88, 39, 17, 18, 13, 66, 34, 73, 7, 36, 4, 83, 38, 22, 26, 30, 69, 68, 3, 12, 79, 25, 5, 10, 33, 2, 14, 15, 8, 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 { "57", "1 -0.57", "10 0.5", "11 0.12", "12 0.63", "13 0.53", "14 -0.14", "15 0.18", "16 -0.24", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.12", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 0.08", "34 0.16", "35 0.16", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.28", "4 -0.36", "40 0.28", "42 0.15", "43 0.27", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.63", "7 0.03", "8 -0.55", "9 -0.62" } }, { 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 { 68, 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 { "16", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 7 16 19 20 21 rings", "6 11 15 18 22 26 27 rings", "6 19 20 28 29 36 37 rings", "6 25 30 31 32 33 38 rings", "6 3 4 31 33 39 40 rings", "6 5 6 11 12 13 15 rings", "6 9 14 23 24 34 35 rings" } } }, count { heavy-atom 40, 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 30 } } }