PC-Compounds ::= { { id { id cid 60187248 }, 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 { 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, 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 } }, bonds { aid1 { 1, 1, 1, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 2, 5, 13, 16, 55, 23, 8, 10, 14, 20, 23, 29, 30, 9, 12, 36, 11, 14, 11, 37, 38, 15, 16, 39, 40, 17, 18, 19, 21, 20, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 23, 22, 24, 25, 53, 26, 54, 27, 28, 27, 56, 57, 31, 32, 58, 59, 60, 61, 62, 63, 33, 64, 34, 65, 35, 66, 35, 67, 68 }, order { double, single, single, single, single, double, single, single, single, double, 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, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 5, bottom 13, below -1, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 9, bottom 12, below 36, 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 { { 40551, 10, -4 }, { 35537, 10, -4 }, { 2445, 10, -4 }, { 4675, 10, -4 }, { 33634, 10, -4 }, { -4462, 10, -4 }, { -10779, 10, -4 }, { 20083, 10, -4 }, { 13071, 10, -4 }, { 35649, 10, -4 }, { 22067, 10, -4 }, { 13341, 10, -4 }, { 568, 10, -2 }, { -16, 10, -4 }, { 18051, 10, -4 }, { 8743, 10, -4 }, { 54741, 10, -4 }, { 64968, 10, -4 }, { 6383, 10, -3 }, { 4657, 10, -4 }, { -10046, 10, -4 }, { -21418, 10, -4 }, { -483, 10, -4 }, { -8369, 10, -4 }, { -31114, 10, -4 }, { -18065, 10, -4 }, { -29438, 10, -4 }, { -42914, 10, -4 }, { -16587, 10, -4 }, { -16333, 10, -4 }, { -42869, 10, -4 }, { -54334, 10, -4 }, { -54244, 10, -4 }, { -65709, 10, -4 }, { -65664, 10, -4 }, { 21113, 10, -4 }, { 39469, 10, -4 }, { 42221, 10, -4 }, { 398, 10, -3 }, { 17589, 10, -4 }, { 25015, 10, -4 }, { 1265, 10, -4 }, { 16785, 10, -4 }, { 6413, 10, -3 }, { 47266, 10, -4 }, { 52792, 10, -4 }, { 75205, 10, -4 }, { 6093, 10, -3 }, { 6566, 10, -3 }, { 73967, 10, -4 }, { 58499, 10, -4 }, { 6472, 10, -3 }, { -22731, 10, -4 }, { 364, 10, -4 }, { -518, 10, -4 }, { -16769, 10, -4 }, { -36901, 10, -4 }, { -25332, 10, -4 }, { -9477, 10, -4 }, { -1972, 10, -3 }, { -14406, 10, -4 }, { -1178, 10, -3 }, { -27112, 10, -4 }, { -34047, 10, -4 }, { -54538, 10, -4 }, { -54209, 10, -4 }, { -74601, 10, -4 }, { -74521, 10, -4 } }, y { { -16504, 10, -4 }, { -30591, 10, -4 }, { -26171, 10, -4 }, { 52479, 10, -4 }, { -6113, 10, -4 }, { 20856, 10, -4 }, { 46045, 10, -4 }, { -8542, 10, -4 }, { 4628, 10, -4 }, { 8471, 10, -4 }, { 14446, 10, -4 }, { -19872, 10, -4 }, { -15833, 10, -4 }, { 817, 10, -3 }, { 27535, 10, -4 }, { -1525, 10, -3 }, { -13418, 10, -4 }, { -4432, 10, -4 }, { -29249, 10, -4 }, { 30161, 10, -4 }, { -1047, 10, -4 }, { -3544, 10, -4 }, { 43668, 10, -4 }, { -7467, 10, -4 }, { -12459, 10, -4 }, { -16383, 10, -4 }, { -18879, 10, -4 }, { -15056, 10, -4 }, { 35344, 10, -4 }, { 59327, 10, -4 }, { -2539, 10, -3 }, { -7229, 10, -4 }, { -27897, 10, -4 }, { -9735, 10, -4 }, { -20069, 10, -4 }, { -11226, 10, -4 }, { 11223, 10, -4 }, { 12488, 10, -4 }, { -22102, 10, -4 }, { -29853, 10, -4 }, { 35248, 10, -4 }, { -7314, 10, -4 }, { -11809, 10, -4 }, { -15775, 10, -4 }, { -20077, 10, -4 }, { -3095, 10, -4 }, { -4514, 10, -4 }, { 5487, 10, -4 }, { -5442, 10, -4 }, { -29111, 10, -4 }, { -37543, 10, -4 }, { -31581, 10, -4 }, { 1436, 10, -4 }, { -5591, 10, -4 }, { -22986, 10, -4 }, { -21364, 10, -4 }, { -25855, 10, -4 }, { 3141, 10, -3 }, { 27279, 10, -4 }, { 39381, 10, -4 }, { 62308, 10, -4 }, { 66642, 10, -4 }, { 58994, 10, -4 }, { -31582, 10, -4 }, { 867, 10, -4 }, { -35941, 10, -4 }, { -3641, 10, -4 }, { -22019, 10, -4 } }, z { { -10196, 10, -4 }, { -9216, 10, -4 }, { -21603, 10, -4 }, { 7432, 10, -4 }, { 843, 10, -4 }, { 5865, 10, -4 }, { -8882, 10, -4 }, { 64, 10, -2 }, { 5116, 10, -4 }, { -457, 10, -4 }, { 1149, 10, -4 }, { -1352, 10, -4 }, { -2259, 10, -4 }, { 7427, 10, -4 }, { -523, 10, -4 }, { -15048, 10, -4 }, { 12727, 10, -4 }, { -8413, 10, -4 }, { -4536, 10, -4 }, { 1941, 10, -4 }, { 12168, 10, -4 }, { 4489, 10, -4 }, { 417, 10, -4 }, { 24437, 10, -4 }, { 9077, 10, -4 }, { 29028, 10, -4 }, { 21348, 10, -4 }, { 1118, 10, -4 }, { -16964, 10, -4 }, { -11075, 10, -4 }, { -8252, 10, -4 }, { 2813, 10, -4 }, { -15927, 10, -4 }, { -4861, 10, -4 }, { -14231, 10, -4 }, { 16976, 10, -4 }, { -10354, 10, -4 }, { 7298, 10, -4 }, { 3971, 10, -4 }, { -611, 10, -4 }, { -3585, 10, -4 }, { -1465, 10, -3 }, { -21567, 10, -4 }, { 17944, 10, -4 }, { 1722, 10, -3 }, { 15668, 10, -4 }, { -4482, 10, -4 }, { -6289, 10, -4 }, { -19309, 10, -4 }, { -364, 10, -4 }, { 254, 10, -4 }, { -15213, 10, -4 }, { -5107, 10, -4 }, { 30638, 10, -4 }, { -303, 10, -2 }, { 38591, 10, -4 }, { 25077, 10, -4 }, { -11703, 10, -4 }, { -18869, 10, -4 }, { -26643, 10, -4 }, { -2142, 10, -3 }, { -4352, 10, -4 }, { -9254, 10, -4 }, { -9703, 10, -4 }, { 10071, 10, -4 }, { -23224, 10, -4 }, { -3543, 10, -4 }, { -20206, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396627000000001" }, { 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 { 1455515, 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 { 45752, 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 { "10815517 723 18339090268271634289", "10930396 42 18119219949107337704", "11115154 58 18411134719819905721", "11991303 11 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fvec { { 69158, 10, -2 }, { 1335, 10, -2 }, { 631, 10, -2 }, { 19, 10, -1 }, { 58, 10, -2 }, { 1367, 10, -2 }, { -71, 10, -2 }, { -1678, 10, -2 }, { 49, 10, -1 }, { 135, 10, -2 }, { 241, 10, -2 }, { 149, 10, -2 }, { -114, 10, -2 }, { 6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1484948, 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 { 3859, 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, 10, 17, 18, 16, 3, 11, 15, 14, 13, 8, 9, 19, 7, 12, 2, 4, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, 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acceptor", "1 6 acceptor", "4 13 17 18 19 hydrophobe", "5 5 8 9 10 11 rings", "6 21 22 24 25 26 27 rings", "6 28 31 32 33 34 35 rings", "6 6 9 11 14 15 20 rings" } } }, count { heavy-atom 35, 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 1 } } }