PC-Compounds ::= { { id { id cid 54649888 }, 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, 64, 65, 66, 67, 68 }, element { br, s, 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, 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, 2, 2, 2, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34 }, aid2 { 32, 3, 6, 19, 24, 66, 25, 9, 11, 13, 25, 52, 21, 23, 10, 14, 35, 12, 21, 12, 36, 37, 22, 15, 16, 38, 24, 39, 40, 17, 41, 42, 18, 43, 44, 20, 45, 46, 20, 47, 48, 26, 27, 28, 49, 50, 29, 23, 51, 25, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 30, 31, 32, 64, 33, 65, 34, 34, 67, 68 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, 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, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 6, bottom 19, below -1, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 10, bottom 14, below 35, parity clockwise, 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, 64, 65, 66, 67, 68 }, conformers { { x { { -20666, 10, -4 }, { 4592, 10, -3 }, { 51303, 10, -4 }, { 23801, 10, -4 }, { -25046, 10, -4 }, { 33533, 10, -4 }, { -36449, 10, -4 }, { -13064, 10, -4 }, { 24691, 10, -4 }, { 10824, 10, -4 }, { 25568, 10, -4 }, { 1134, 10, -3 }, { -4978, 10, -3 }, { 27254, 10, -4 }, { -59584, 10, -4 }, { -54577, 10, -4 }, { -62753, 10, -4 }, { -57756, 10, -4 }, { 57505, 10, -4 }, { -67613, 10, -4 }, { -1464, 10, -4 }, { -195, 10, -4 }, { -12122, 10, -4 }, { 21209, 10, -4 }, { -24786, 10, -4 }, { 56433, 10, -4 }, { 53875, 10, -4 }, { 71665, 10, -4 }, { -3179, 10, -4 }, { -9902, 10, -4 }, { 1878, 10, -4 }, { -11567, 10, -4 }, { 211, 10, -4 }, { -6509, 10, -4 }, { 26875, 10, -4 }, { 26986, 10, -4 }, { 27656, 10, -4 }, { -4927, 10, -3 }, { 21459, 10, -4 }, { 36966, 10, -4 }, { -55575, 10, -4 }, { -68934, 10, -4 }, { -63639, 10, -4 }, { -47075, 10, -4 }, { -70443, 10, -4 }, { -53878, 10, -4 }, { -48505, 10, -4 }, { -61922, 10, -4 }, { -77356, 10, -4 }, { -69132, 10, -4 }, { 255, 10, -4 }, { -35469, 10, -4 }, { 10355, 10, -4 }, { 25257, 10, -4 }, { 64098, 10, -4 }, { 46827, 10, -4 }, { 57976, 10, -4 }, { 62342, 10, -4 }, { 52427, 10, -4 }, { 45557, 10, -4 }, { 79102, 10, -4 }, { 72897, 10, -4 }, { 74214, 10, -4 }, { -13833, 10, -4 }, { 7055, 10, -4 }, { 19794, 10, -4 }, { 4128, 10, -4 }, { -7723, 10, -4 } }, y { { -50133, 10, -4 }, { 6574, 10, -4 }, { -7336, 10, -4 }, { -22864, 10, -4 }, { 35767, 10, -4 }, { 789, 10, -3 }, { 15707, 10, -4 }, { 2815, 10, -4 }, { -3599, 10, -4 }, { 201, 10, -3 }, { 20317, 10, -4 }, { 15821, 10, -4 }, { 21263, 10, -4 }, { -1494, 10, -3 }, { 13186, 10, -4 }, { 22211, 10, -4 }, { -489, 10, -4 }, { 8522, 10, -4 }, { 15978, 10, -4 }, { 723, 10, -4 }, { -412, 10, -3 }, { 23352, 10, -4 }, { 16314, 10, -4 }, { -11892, 10, -4 }, { 23411, 10, -4 }, { 30849, 10, -4 }, { 13703, 10, -4 }, { 10856, 10, -4 }, { -18285, 10, -4 }, { -25986, 10, -4 }, { -24282, 10, -4 }, { -39684, 10, -4 }, { -37979, 10, -4 }, { -45681, 10, -4 }, { -69, 10, -2 }, { 26639, 10, -4 }, { 26081, 10, -4 }, { 31432, 10, -4 }, { -23563, 10, -4 }, { -19826, 10, -4 }, { 11837, 10, -4 }, { 18844, 10, -4 }, { 28393, 10, -4 }, { 27245, 10, -4 }, { -5446, 10, -4 }, { -6916, 10, -4 }, { 2739, 10, -4 }, { 9818, 10, -4 }, { 5762, 10, -4 }, { -9269, 10, -4 }, { 34122, 10, -4 }, { 5616, 10, -4 }, { -10803, 10, -4 }, { -2985, 10, -4 }, { 36593, 10, -4 }, { 35295, 10, -4 }, { 32547, 10, -4 }, { 16968, 10, -4 }, { 3126, 10, -4 }, { 19632, 10, -4 }, { 16657, 10, -4 }, { 369, 10, -4 }, { 11652, 10, -4 }, { -21334, 10, -4 }, { -18455, 10, -4 }, { -20756, 10, -4 }, { -42644, 10, -4 }, { -5634, 10, -3 } }, z { { -13138, 10, -4 }, { -9273, 10, -4 }, { -1071, 10, -3 }, { -27161, 10, -4 }, { 862, 10, -4 }, { 1795, 10, -4 }, { 3167, 10, -4 }, { 4385, 10, -4 }, { 4995, 10, -4 }, { 4276, 10, -4 }, { 254, 10, -3 }, { 2851, 10, -4 }, { 2449, 10, -4 }, { -4942, 10, -4 }, { 11021, 10, -4 }, { -12074, 10, -4 }, { 4967, 10, -4 }, { -18089, 10, -4 }, { 965, 10, -4 }, { -9443, 10, -4 }, { 5063, 10, -4 }, { 2176, 10, -4 }, { 296, 10, -3 }, { -18515, 10, -4 }, { 2317, 10, -4 }, { -2542, 10, -4 }, { 15671, 10, -4 }, { -184, 10, -3 }, { 7168, 10, -4 }, { -2323, 10, -4 }, { 18703, 10, -4 }, { -28, 10, -3 }, { 20746, 10, -4 }, { 11254, 10, -4 }, { 15216, 10, -4 }, { -6299, 10, -4 }, { 11589, 10, -4 }, { 6532, 10, -4 }, { -1336, 10, -4 }, { -4779, 10, -4 }, { 21139, 10, -4 }, { 12031, 10, -4 }, { -12427, 10, -4 }, { -18288, 10, -4 }, { 11004, 10, -4 }, { 5321, 10, -4 }, { -19217, 10, -4 }, { -28143, 10, -4 }, { -9586, 10, -4 }, { -13677, 10, -4 }, { 1118, 10, -4 }, { 3818, 10, -4 }, { -1827, 10, -3 }, { -23341, 10, -4 }, { 2799, 10, -4 }, { 133, 10, -4 }, { -13263, 10, -4 }, { 21881, 10, -4 }, { 18208, 10, -4 }, { 19501, 10, -4 }, { 3748, 10, -4 }, { 1106, 10, -4 }, { -12475, 10, -4 }, { -11344, 10, -4 }, { 26284, 10, -4 }, { -35767, 10, -4 }, { 29738, 10, -4 }, { 13001, 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 "0341E42000000001" }, { 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 { 1113771, 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 { 55902, 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 { "102385 1 17760932139986135609", "10319688 67 18268686442637202976", "10906281 52 18341905133474810324", "11007060 377 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"22393880 68 18122065299973595621", "23516275 137 16844474673156163567", "23569917 315 18336546032176222042", "249057 3 18260832601458377380", "3178227 256 18334869329021106369", "354706 35 18189594100802125991", "4258327 124 17823998899122091868", "5171179 24 17625818640542151649", "59755656 520 18335413590980517356", "6036956 94 16964924290710183804", "6669772 16 18412264995618200734" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67694, 10, -2 }, { 1488, 10, -2 }, { 567, 10, -2 }, { 163, 10, -2 }, { 133, 10, -2 }, { 755, 10, -2 }, { -38, 10, -2 }, { -1448, 10, -2 }, { -316, 10, -2 }, { 378, 10, -2 }, { 25, 10, -2 }, { 7, 10, -2 }, { 14, 10, -1 }, { 53, 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 { 1418272, 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 { 3892, 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, 30, 42, 40, 32, 22, 11, 36, 8, 26, 25, 12, 18, 21, 19, 38, 2, 17, 31, 28, 6, 13, 7, 16, 33, 20, 24, 27, 41, 5, 3, 29, 10, 35, 34, 23, 9, 37, 39, 4, 15, 14 } } } } }, 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 { "31", "1 -0.11", "10 -0.14", "11 0.41", "12 -0.14", "13 0.3", "19 0.19", "2 0.37", "21 0.31", "22 -0.15", "23 0.4", "24 0.28", "25 0.54", "3 -0.5", "30 -0.15", "31 -0.15", "32 0.11", "33 -0.15", "34 -0.15", "4 -0.68", "5 -0.57", "51 0.15", "52 0.37", "6 -0.6", "64 0.15", "65 0.15", "66 0.4", "67 0.15", "68 0.15", "7 -0.73", "8 -0.62", "9 0.41" } }, { 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 { 98, 10, -1 } }, { 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 { "11", "1 1 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "4 19 26 27 28 hydrophobe", "5 6 9 10 11 12 rings", "6 13 15 16 17 18 20 rings", "6 29 30 31 32 33 34 rings", "6 8 10 12 21 22 23 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }