PC-Compounds ::= { { id { id cid 53874672 }, 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 }, element { 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, 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, 3, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 3, 16, 16, 4, 5, 24, 24, 8, 10, 11, 12, 9, 16, 25, 13, 14, 15, 17, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 18, 43, 44, 45, 46, 47, 20, 21, 22, 23, 24, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 16, below 25, 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 }, conformers { { x { { 1561, 10, -4 }, { 13187, 10, -4 }, { -4239, 10, -4 }, { -14509, 10, -4 }, { -26981, 10, -4 }, { -31047, 10, -4 }, { 32536, 10, -4 }, { 17228, 10, -4 }, { 12623, 10, -4 }, { 41378, 10, -4 }, { 38301, 10, -4 }, { 33328, 10, -4 }, { -2918, 10, -4 }, { 17148, 10, -4 }, { 17152, 10, -4 }, { 10624, 10, -4 }, { 55117, 10, -4 }, { 63125, 10, -4 }, { -47703, 10, -4 }, { -47598, 10, -4 }, { -61887, 10, -4 }, { -44255, 10, -4 }, { -37793, 10, -4 }, { -34377, 10, -4 }, { 12486, 10, -4 }, { 36149, 10, -4 }, { 43177, 10, -4 }, { 41091, 10, -4 }, { 47498, 10, -4 }, { 31255, 10, -4 }, { 30911, 10, -4 }, { 43282, 10, -4 }, { 26301, 10, -4 }, { -6933, 10, -4 }, { -6642, 10, -4 }, { -721, 10, -3 }, { 2767, 10, -3 }, { 11597, 10, -4 }, { 15442, 10, -4 }, { 27938, 10, -4 }, { 127, 10, -2 }, { 14058, 10, -4 }, { 53976, 10, -4 }, { 60813, 10, -4 }, { 64876, 10, -4 }, { 72855, 10, -4 }, { 57872, 10, -4 }, { -55131, 10, -4 }, { -50483, 10, -4 }, { -62533, 10, -4 }, { -64772, 10, -4 }, { -69304, 10, -4 }, { -33972, 10, -4 }, { -45216, 10, -4 }, { -50945, 10, -4 }, { -27461, 10, -4 }, { -38355, 10, -4 }, { -39922, 10, -4 } }, y { { 11165, 10, -4 }, { 14398, 10, -4 }, { 23885, 10, -4 }, { 21821, 10, -4 }, { 17598, 10, -4 }, { 10217, 10, -4 }, { -3399, 10, -4 }, { -5638, 10, -4 }, { -16623, 10, -4 }, { 501, 10, -4 }, { -16109, 10, -4 }, { 7688, 10, -4 }, { -16973, 10, -4 }, { -30818, 10, -4 }, { -13933, 10, -4 }, { 7786, 10, -4 }, { 6528, 10, -4 }, { 9178, 10, -4 }, { -7715, 10, -4 }, { 6973, 10, -4 }, { -11032, 10, -4 }, { -17306, 10, -4 }, { -9866, 10, -4 }, { 11673, 10, -4 }, { -8788, 10, -4 }, { 7652, 10, -4 }, { -8433, 10, -4 }, { -23777, 10, -4 }, { -13841, 10, -4 }, { -20384, 10, -4 }, { 1755, 10, -3 }, { 8376, 10, -4 }, { 5636, 10, -4 }, { -18833, 10, -4 }, { -2495, 10, -3 }, { -7617, 10, -4 }, { -32525, 10, -4 }, { -38405, 10, -4 }, { -32863, 10, -4 }, { -14865, 10, -4 }, { -21311, 10, -4 }, { -4127, 10, -4 }, { 16031, 10, -4 }, { -246, 10, -4 }, { -96, 10, -4 }, { 13518, 10, -4 }, { 16182, 10, -4 }, { 8535, 10, -4 }, { 13726, 10, -4 }, { -21383, 10, -4 }, { -4494, 10, -4 }, { -9778, 10, -4 }, { -15918, 10, -4 }, { -27758, 10, -4 }, { -15788, 10, -4 }, { -8134, 10, -4 }, { -20121, 10, -4 }, { -3087, 10, -4 } }, z { { -10844, 10, -4 }, { 8803, 10, -4 }, { -6835, 10, -4 }, { 3231, 10, -4 }, { -2939, 10, -4 }, { 18569, 10, -4 }, { -8641, 10, -4 }, { -4716, 10, -4 }, { 5756, 10, -4 }, { 3524, 10, -4 }, { -15399, 10, -4 }, { -19539, 10, -4 }, { 5989, 10, -4 }, { 1921, 10, -4 }, { 2027, 10, -3 }, { -1174, 10, -4 }, { 236, 10, -4 }, { 12915, 10, -4 }, { -3543, 10, -4 }, { 1221, 10, -4 }, { -8564, 10, -4 }, { 7972, 10, -4 }, { -15092, 10, -4 }, { 6878, 10, -4 }, { -14163, 10, -4 }, { 9933, 10, -4 }, { 9585, 10, -4 }, { -816, 10, -3 }, { -20926, 10, -4 }, { -22608, 10, -4 }, { -15432, 10, -4 }, { -24064, 10, -4 }, { -27702, 10, -4 }, { -4032, 10, -4 }, { 12528, 10, -4 }, { 9717, 10, -4 }, { 4294, 10, -4 }, { 7578, 10, -4 }, { -8696, 10, -4 }, { 21535, 10, -4 }, { 27069, 10, -4 }, { 23946, 10, -4 }, { -5082, 10, -4 }, { -6213, 10, -4 }, { 18462, 10, -4 }, { 10407, 10, -4 }, { 19486, 10, -4 }, { 9057, 10, -4 }, { -6943, 10, -4 }, { -12105, 10, -4 }, { -16873, 10, -4 }, { -594, 10, -4 }, { 11464, 10, -4 }, { 4817, 10, -4 }, { 16516, 10, -4 }, { -11933, 10, -4 }, { -18918, 10, -4 }, { -23433, 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 "03360FF000000001" }, { 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 { 594817, 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 { 3693, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12553582 1 18334581209624226889", "12596602 18 17704073975641008281", "12838862 33 18337934763128118469", "13224815 77 18336544928474231531", "14251732 17 12901542433898564816", "14787075 74 18342739641547287896", "15537594 2 18339373980920296907", "15788980 27 14707209928588329379", "15880784 105 18059863813548952082", "17349148 13 17749116556289559800", "173720 79 17968090950308512538", "17909252 39 18198919010903091958", "20028762 73 18341331175647031230", "20511986 3 18188761735459795433", "21054139 6 18335134323453823647", "21673915 165 18412829066446842175", "22393880 68 18191027794047529820", "23402539 116 18259703393508702180", "2871803 45 18334576841415412693", "339767 52 18409725171382057743", "392239 28 18342459235906716616", "4325135 7 17917710227600907044", "474229 33 18335419084481065616", "5104073 3 18058735697634215914", "6442390 28 18343016697134422146", "6913067 236 17967247581481756932", "7495541 125 17132109122405163090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45869, 10, -2 }, { 1314, 10, -2 }, { 251, 10, -2 }, { 16, 10, -1 }, { 448, 10, -2 }, { 51, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { -39, 10, -2 }, { 26, 10, -2 }, { 24, 10, -2 }, { -74, 10, -2 }, { 15, 10, -2 }, { -24, 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 { 876422, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2842, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 169, 111, 196, 60, 136, 45, 97, 131, 165, 172, 125, 78, 77, 83, 106, 146, 200, 193, 38, 179, 44, 21, 9, 199, 104, 194, 153, 16, 176, 115, 168, 119, 113, 90, 25, 189, 144, 43, 160, 85, 86, 163, 147, 123, 198, 71, 101, 122, 178, 158, 127, 167, 41, 28, 152, 19, 62, 80, 73, 56, 191, 75, 182, 52, 156, 116, 82, 129, 170, 133, 57, 143, 15, 173, 130, 79, 171, 74, 32, 70, 76, 13, 35, 95, 124, 195, 157, 162, 54, 6, 94, 134, 183, 181, 161, 22, 93, 67, 154, 48, 66, 166, 138, 69, 37, 2, 197, 187, 61, 81, 55, 42, 29, 49, 155, 18, 51, 92, 174, 180, 89, 117, 120, 128, 68, 84, 27, 64, 5, 65, 137, 98, 192, 132, 190, 53, 72, 184, 34, 59, 12, 40, 177, 114, 46, 109, 87, 88, 149, 58, 17, 135, 33, 110, 148, 100, 201, 99, 126, 103, 188, 151, 105, 8, 121, 91, 39, 26, 23, 159, 31, 112, 50, 140, 185, 36, 3, 10, 186, 141, 7, 4, 108, 142, 107, 102, 20, 96, 118, 164, 11, 139, 30, 14, 47, 145, 63, 175, 150, 24 } } } } }, 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 { "8", "1 -0.15", "16 0.66", "2 -0.57", "20 0.06", "24 0.66", "5 -0.15", "6 -0.57", "8 0.06" } }, { 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 { 12, 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 { "7", "1 18 hydrophobe", "1 2 acceptor", "1 6 acceptor", "3 7 11 12 hydrophobe", "4 19 21 22 23 hydrophobe", "4 9 13 14 15 hydrophobe", "5 7 8 9 10 17 hydrophobe" } } }, count { heavy-atom 24, 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 } } }