PC-Compounds ::= { { id { id cid 70577817 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 7, 8, 14, 21, 18, 22, 15, 44, 10, 7, 10, 13, 12, 9, 11, 15, 16, 11, 31, 14, 32, 17, 33, 17, 19, 20, 34, 35, 19, 20, 36, 37, 23, 38, 39, 25, 40, 41, 24, 42, 27, 28, 26, 43, 29, 30, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -8622, 10, -4 }, { -55404, 10, -4 }, { 52167, 10, -4 }, { 8799, 10, -4 }, { -13422, 10, -4 }, { -23558, 10, -4 }, { -21205, 10, -4 }, { 2216, 10, -4 }, { 15265, 10, -4 }, { -12091, 10, -4 }, { 1237, 10, -4 }, { -31907, 10, -4 }, { -36593, 10, -4 }, { -44943, 10, -4 }, { 18033, 10, -4 }, { 24897, 10, -4 }, { -47278, 10, -4 }, { 40064, 10, -4 }, { 30434, 10, -4 }, { 37296, 10, -4 }, { -53857, 10, -4 }, { 63343, 10, -4 }, { -67185, 10, -4 }, { -73506, 10, -4 }, { 75705, 10, -4 }, { 87094, 10, -4 }, { -86982, 10, -4 }, { -68283, 10, -4 }, { 89725, 10, -4 }, { 98561, 10, -4 }, { 9856, 10, -4 }, { -29712, 10, -4 }, { -38605, 10, -4 }, { 22899, 10, -4 }, { -57426, 10, -4 }, { 32681, 10, -4 }, { 44394, 10, -4 }, { -47515, 10, -4 }, { -49137, 10, -4 }, { 62199, 10, -4 }, { 64039, 10, -4 }, { -72114, 10, -4 }, { 75151, 10, -4 }, { 12537, 10, -4 }, { -90516, 10, -4 }, { -94444, 10, -4 }, { -86511, 10, -4 }, { -58497, 10, -4 }, { -67368, 10, -4 }, { -7522, 10, -3 }, { 91837, 10, -4 }, { 98435, 10, -4 }, { 81412, 10, -4 }, { 107458, 10, -4 }, { 100944, 10, -4 }, { 96333, 10, -4 } }, y { { -5332, 10, -4 }, { 1613, 10, -4 }, { 12078, 10, -4 }, { 6212, 10, -4 }, { -45614, 10, -4 }, { -24469, 10, -4 }, { -10785, 10, -4 }, { -13836, 10, -4 }, { -6929, 10, -4 }, { -3351, 10, -3 }, { -27157, 10, -4 }, { -1993, 10, -4 }, { -29465, 10, -4 }, { -6944, 10, -4 }, { 2776, 10, -4 }, { -10248, 10, -4 }, { -20649, 10, -4 }, { 5848, 10, -4 }, { 9163, 10, -4 }, { -3858, 10, -4 }, { 14819, 10, -4 }, { 4623, 10, -4 }, { 20072, 10, -4 }, { 31193, 10, -4 }, { 8939, 10, -4 }, { 13892, 10, -4 }, { 34865, 10, -4 }, { 40843, 10, -4 }, { 162, 10, -2 }, { 17652, 10, -4 }, { -33597, 10, -4 }, { 8578, 10, -4 }, { -40099, 10, -4 }, { -17702, 10, -4 }, { -24522, 10, -4 }, { 16738, 10, -4 }, { -6532, 10, -4 }, { 14895, 10, -4 }, { 21003, 10, -4 }, { -61, 10, -2 }, { 6022, 10, -4 }, { 13963, 10, -4 }, { 7738, 10, -4 }, { 13089, 10, -4 }, { 27642, 10, -4 }, { 35305, 10, -4 }, { 44665, 10, -4 }, { 3817, 10, -3 }, { 50838, 10, -4 }, { 41433, 10, -4 }, { 26796, 10, -4 }, { 10381, 10, -4 }, { 13409, 10, -4 }, { 11799, 10, -4 }, { 28279, 10, -4 }, { 15867, 10, -4 } }, z { { -123, 10, -3 }, { -5371, 10, -4 }, { 962, 10, -4 }, { 19723, 10, -4 }, { 2552, 10, -4 }, { -375, 10, -4 }, { -1599, 10, -4 }, { 348, 10, -4 }, { 665, 10, -4 }, { 1393, 10, -4 }, { 1697, 10, -4 }, { -3275, 10, -4 }, { -818, 10, -4 }, { -3727, 10, -4 }, { 10296, 10, -4 }, { -8862, 10, -4 }, { -2502, 10, -4 }, { 864, 10, -4 }, { 10394, 10, -4 }, { -8765, 10, -4 }, { -199, 10, -4 }, { -3845, 10, -4 }, { 413, 10, -3 }, { -72, 10, -4 }, { 3398, 10, -4 }, { -1805, 10, -4 }, { 5566, 10, -4 }, { -10336, 10, -4 }, { -16416, 10, -4 }, { 7207, 10, -4 }, { 3047, 10, -4 }, { -4471, 10, -4 }, { 121, 10, -4 }, { -16525, 10, -4 }, { -285, 10, -3 }, { 17864, 10, -4 }, { -16537, 10, -4 }, { 8766, 10, -4 }, { -7864, 10, -4 }, { -1767, 10, -4 }, { -14654, 10, -4 }, { 11687, 10, -4 }, { 14214, 10, -4 }, { 25494, 10, -4 }, { 13001, 10, -4 }, { -2435, 10, -4 }, { 10429, 10, -4 }, { -14354, 10, -4 }, { -5951, 10, -4 }, { -18791, 10, -4 }, { -18211, 10, -4 }, { -19615, 10, -4 }, { -22909, 10, -4 }, { 4661, 10, -4 }, { 6072, 10, -4 }, { 1778, 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 "0434EE9900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 894225, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50775, 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 18409727370331512079", "10190206 1 18342161294790193519", "10411042 1 17689154934899981551", "10670039 82 18336538413056452879", "11181472 205 18187368732238311508", "11315181 36 17750511952293585998", "11408170 132 18410302398460886396", "11421887 45 18269259210971472857", "11475781 23 18271816713702345444", "1200032 147 18261396590239555363", "12522641 68 18201997712570576367", "13248334 5 17977946787556902075", "13530399 1 18041006185155889092", "13878862 14 17830994855860591901", "14359421 15 12247672743724221797", "14671636 106 9151168758249159412", "14919807 6 18341626884767554788", "14931854 50 17703229508136204657", "15152005 290 18410573968683862045", "15183329 4 17968366970898608586", "15297060 5 18413107243284698313", "15419008 91 17845644989191456800", "15439362 3 18339644425804670447", "15890870 6 18411135797841346713", "16992727 255 18408888447202187032", "19302320 297 18114188518599431557", "21033648 29 18341885308295993753", "21792965 20 16773225177848110162", "23516275 100 17753601348868442941", "23522609 53 17459482216122863086", "23523787 8 15840974582787368613", "23523788 1 13118285811508737137", "23559900 14 18199465640370541954", "4144715 1 17976257156327906752", "44575985 74 18410847768886467125", "44802255 64 17418373614711050999", "44880568 143 18267026236225129964", "4516262 110 18265890269072922077", "4760202 70 11743831492071664824", "5104073 3 18113898218187361139", "57527295 17 18131055048702691359", "5776283 40 18343300353712362097", "58260988 521 12901544633523213896", "59521270 166 18412265065328759404", "636775 72 18411698803006870165", "9896288 288 18115311206234890091", "9980921 7 18114175316940472597" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58804, 10, -2 }, { 2768, 10, -2 }, { 459, 10, -2 }, { 103, 10, -2 }, { 3447, 10, -2 }, { 97, 10, -2 }, { -5, 10, -2 }, { -3921, 10, -2 }, { 264, 10, -2 }, { -1156, 10, -2 }, { 18, 10, -2 }, { 104, 10, -2 }, { -44, 10, -2 }, { 3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 125334, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3273, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 72, 47, 4, 120, 40, 84, 73, 107, 60, 116, 86, 121, 42, 67, 37, 92, 43, 117, 46, 5, 53, 96, 31, 106, 123, 6, 52, 50, 101, 11, 70, 12, 98, 115, 119, 62, 29, 99, 54, 32, 28, 66, 17, 100, 61, 114, 83, 33, 85, 23, 109, 97, 65, 88, 25, 45, 59, 94, 22, 105, 76, 48, 102, 111, 112, 19, 68, 104, 91, 3, 14, 9, 7, 35, 69, 2, 51, 113, 82, 118, 93, 34, 103, 27, 39, 21, 89, 36, 20, 79, 81, 30, 77, 56, 8, 49, 44, 122, 18, 63, 110, 26, 71, 74, 108, 55, 15, 125, 58, 78, 64, 38, 13, 24, 41, 95, 57, 80, 124, 90, 10, 87, 16, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "40", "1 -0.16", "10 0.47", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.08", "15 0.08", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.42", "22 0.42", "23 -0.29", "24 -0.28", "25 -0.29", "26 -0.28", "27 0.14", "28 0.14", "29 0.14", "3 -0.36", "30 0.14", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.53", "42 0.15", "43 0.15", "44 0.45", "5 -0.57", "6 0.09", "7 0.08", "8 0.05", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "3 24 27 28 hydrophobe", "3 26 29 30 hydrophobe", "6 1 6 7 8 10 11 rings", "6 6 7 12 13 14 17 rings", "6 9 15 16 18 19 20 rings" } } }, count { heavy-atom 30, 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 } } }