PC-Compounds ::= { { id { id cid 57415502 }, 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 }, element { 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 6, 8, 34, 8, 24, 9, 24, 26, 29, 8, 9, 13, 7, 32, 33, 14, 15, 12, 12, 16, 17, 18, 19, 20, 35, 16, 36, 18, 37, 19, 38, 39, 22, 23, 40, 41, 21, 25, 26, 42, 27, 43, 28, 44, 45, 29, 46, 31, 30, 47, 30, 48, 49, 50, 51, 52, 53 }, order { single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 847, 10, -4 }, { 15794, 10, -4 }, { 39594, 10, -4 }, { -82907, 10, -4 }, { 24698, 10, -4 }, { -10458, 10, -4 }, { -23219, 10, -4 }, { 14173, 10, -4 }, { 37618, 10, -4 }, { 46554, 10, -4 }, { -4689, 10, -3 }, { 48407, 10, -4 }, { 22752, 10, -4 }, { -274, 10, -2 }, { -30873, 10, -4 }, { 33714, 10, -4 }, { 58018, 10, -4 }, { -39236, 10, -4 }, { -42708, 10, -4 }, { -5917, 10, -3 }, { -63539, 10, -4 }, { 63118, 10, -4 }, { 63965, 10, -4 }, { 28577, 10, -4 }, { -66655, 10, -4 }, { -75365, 10, -4 }, { 74168, 10, -4 }, { 75014, 10, -4 }, { -78343, 10, -4 }, { 80116, 10, -4 }, { -80365, 10, -4 }, { -10189, 10, -4 }, { -10397, 10, -4 }, { -665, 10, -4 }, { 58506, 10, -4 }, { 12916, 10, -4 }, { -21481, 10, -4 }, { -27754, 10, -4 }, { 32076, 10, -4 }, { -41943, 10, -4 }, { -48487, 10, -4 }, { -57968, 10, -4 }, { 58602, 10, -4 }, { 60115, 10, -4 }, { 30236, 10, -4 }, { -63983, 10, -4 }, { 78141, 10, -4 }, { 79647, 10, -4 }, { -84581, 10, -4 }, { 8872, 10, -3 }, { -82163, 10, -4 }, { -8978, 10, -3 }, { -73068, 10, -4 } }, y { { -16103, 10, -4 }, { -34166, 10, -4 }, { -30431, 10, -4 }, { 20139, 10, -4 }, { -11747, 10, -4 }, { -24798, 10, -4 }, { -1688, 10, -3 }, { -2085, 10, -3 }, { -1718, 10, -3 }, { 5426, 10, -4 }, { -2179, 10, -4 }, { -838, 10, -3 }, { 2123, 10, -4 }, { -11492, 10, -4 }, { -14918, 10, -4 }, { 10686, 10, -4 }, { 1425, 10, -3 }, { -4141, 10, -4 }, { -7569, 10, -4 }, { 5438, 10, -4 }, { 12676, 10, -4 }, { 19488, 10, -4 }, { 17521, 10, -4 }, { -38203, 10, -4 }, { 5543, 10, -4 }, { 19798, 10, -4 }, { 27996, 10, -4 }, { 26029, 10, -4 }, { 12984, 10, -4 }, { 31266, 10, -4 }, { 27676, 10, -4 }, { -31832, 10, -4 }, { -30876, 10, -4 }, { -6788, 10, -4 }, { -12421, 10, -4 }, { 6636, 10, -4 }, { -12905, 10, -4 }, { -19097, 10, -4 }, { 21391, 10, -4 }, { 11, 10, -3 }, { -6552, 10, -4 }, { 13185, 10, -4 }, { 1704, 10, -3 }, { 13527, 10, -4 }, { -48867, 10, -4 }, { -97, 10, -4 }, { 32074, 10, -4 }, { 28577, 10, -4 }, { 1334, 10, -3 }, { 37889, 10, -4 }, { 21093, 10, -4 }, { 32721, 10, -4 }, { 35327, 10, -4 } }, z { { -46, 10, -4 }, { -2043, 10, -4 }, { -2577, 10, -4 }, { 3775, 10, -4 }, { -533, 10, -4 }, { -355, 10, -4 }, { 372, 10, -4 }, { -903, 10, -4 }, { -1429, 10, -4 }, { 95, 10, -4 }, { 1717, 10, -4 }, { -1094, 10, -4 }, { 664, 10, -4 }, { 12541, 10, -4 }, { -11121, 10, -4 }, { 975, 10, -4 }, { 415, 10, -4 }, { 13213, 10, -4 }, { -10449, 10, -4 }, { 2417, 10, -4 }, { -8622, 10, -4 }, { -11464, 10, -4 }, { 12599, 10, -4 }, { -2822, 10, -4 }, { 14136, 10, -4 }, { -7441, 10, -4 }, { -1116, 10, -3 }, { 12906, 10, -4 }, { 14299, 10, -4 }, { 1026, 10, -4 }, { -19088, 10, -4 }, { 8068, 10, -4 }, { -9493, 10, -4 }, { -3771, 10, -4 }, { -1777, 10, -4 }, { 1514, 10, -4 }, { 21546, 10, -4 }, { -20657, 10, -4 }, { 1934, 10, -4 }, { 22839, 10, -4 }, { -19594, 10, -4 }, { -17921, 10, -4 }, { -2105, 10, -3 }, { 21953, 10, -4 }, { -3748, 10, -4 }, { 23005, 10, -4 }, { -20408, 10, -4 }, { 22393, 10, -4 }, { 2317, 10, -3 }, { 1265, 10, -4 }, { -27648, 10, -4 }, { -16677, 10, -4 }, { -21925, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036C174E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 115961, 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 { 45845, 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 { "10 15 17821730550266021521", "10006869 2 18343298150952372200", "10280341 67 18270667779733673496", "10411042 1 17763186839646953246", "10533779 1 18339912788103807960", "10554248 39 17845932906059994263", "10835480 77 18409729560738485465", "10930396 42 16805318912808121445", "11297750 10 17680422252853449430", "11421887 103 18267291200921345600", "11476731 118 18190458265107330685", "1200032 147 18408606980899567250", "12013929 29 17983864385212962025", "12124843 1 17632020874698619284", "12522641 68 18272932764612070351", "13008946 170 17774427288460938930", "13248334 5 18267868285965351526", "13668630 136 10592044648276671293", "13878862 14 18268133293456083511", "13944108 23 18412829093008384780", "14359421 15 12319464268426727045", "14394314 77 18342744022662200649", "14747282 540 18260268560241067820", "14931854 50 17560807640654215144", "15131766 46 18341601646700939935", "15183329 4 17346877815691531057", "15198563 99 17340395326240687334", "15276724 80 18269838614864450729", "15347591 1 18411699889634063759", "15350500 55 18334574650597346565", "15400415 2 18413109472120056231", "15439362 3 18412829093035148662", "1577012 14 18272367590075786511", "15803439 3 16487259906258327982", "16994733 274 18335698372981845609", "1768 4 18341060674955119465", "17899979 129 18272939297552180438", "19301676 85 9583220740082817237", "19302320 297 17968381246943224212", "19304671 126 18060148622011187062", "19315958 150 18408887313256747237", "2026 5 9367079843057237044", "20511986 3 18131342029389209431", "21033648 29 17967256394596678395", "21033650 10 14764084324121154179", "21095123 293 17895481431420013980", "21298829 104 18412545439644335708", "21307412 95 12751232628273466997", "21585482 111 18407759235617168228", "23516275 100 18260823761736032837", "23522609 53 17130721462017864611", "23569914 152 17701846327573563918", "23576562 1 16557890377490866393", "24771293 8 18260265291184288293", "25025965 108 11170191025543438601", "25269216 80 16343697769180027325", "2748736 6 18339636858641058456", "3411729 13 18334574651336162786", "3504750 166 11458420246369441931", "3534868 343 17344354341215502146", "3862424 121 13038328376717704565", "3918712 181 18201152261106421784", "406291 66 8430320129768743449", "4073 2 18334299794619472179", "4169191 19 18412547600693471641", "4330586 98 13470125272069287412", "4366758 26 17697328313730999721", "5080951 261 16588584340266581371", "54583773 228 18271802454991502455", "5470011 282 12535624998761362512", "6712543 237 15719392832875817025", "6898599 12 18131064978825368055" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61804, 10, -2 }, { 2823, 10, -2 }, { 421, 10, -2 }, { 13, 10, -1 }, { 1595, 10, -2 }, { 15, 10, -1 }, { 5, 10, -2 }, { -3578, 10, -2 }, { 2, 10, -1 }, { -521, 10, -2 }, { -87, 10, -2 }, { 156, 10, -2 }, { -77, 10, -2 }, { 153, 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 { 1383499, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3205, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 19, 38, 35, 36, 47, 42, 51, 15, 11, 49, 45, 41, 31, 3, 14, 21, 32, 26, 48, 29, 22, 9, 17, 27, 25, 12, 18, 30, 52, 10, 6, 13, 40, 46, 23, 50, 4, 44, 28, 39, 24, 2, 16, 37, 34, 33, 43, 7, 8, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.87", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.47", "25 -0.15", "26 0.17", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.62", "30 -0.15", "31 0.14", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "6 0.51", "7 -0.14", "8 0.41", "9 0.31" } }, { 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 { 5, 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 { "9", "1 1 donor", "1 4 acceptor", "3 1 2 8 cation", "3 2 3 24 cation", "6 17 22 23 27 28 30 rings", "6 2 3 5 8 9 24 rings", "6 4 20 21 25 26 29 rings", "6 5 9 10 12 13 16 rings", "6 7 11 14 15 18 19 rings" } } }, count { heavy-atom 31, 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 3 } } }