PC-Compounds ::= { { id { id cid 55560649 }, 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 }, element { o, o, o, o, o, o, n, n, 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 }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 26 }, aid2 { 15, 16, 17, 25, 26, 25, 8, 8, 10, 17, 30, 20, 10, 11, 12, 13, 14, 27, 28, 18, 29, 19, 31, 32, 33, 34, 20, 21, 17, 35, 36, 19, 37, 38, 23, 22, 39, 24, 25, 24, 40, 41, 42, 43, 44 }, order { single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -8114, 10, -4 }, { 16751, 10, -4 }, { -40464, 10, -4 }, { -60934, 10, -4 }, { -19742, 10, -4 }, { -1135, 10, -3 }, { 25001, 10, -4 }, { -18696, 10, -4 }, { 4757, 10, -3 }, { 38965, 10, -4 }, { 42349, 10, -4 }, { 61305, 10, -4 }, { 44096, 10, -4 }, { 38719, 10, -4 }, { -20641, 10, -4 }, { 1411, 10, -4 }, { 15234, 10, -4 }, { 66437, 10, -4 }, { 57832, 10, -4 }, { -2609, 10, -3 }, { -28036, 10, -4 }, { -40877, 10, -4 }, { -38931, 10, -4 }, { -46325, 10, -4 }, { -48576, 10, -4 }, { -46896, 10, -4 }, { 33758, 10, -4 }, { 49897, 10, -4 }, { 68152, 10, -4 }, { 21712, 10, -4 }, { 38141, 10, -4 }, { 47449, 10, -4 }, { 35149, 10, -4 }, { 3087, 10, -3 }, { -522, 10, -4 }, { 1042, 10, -4 }, { 77132, 10, -4 }, { 61843, 10, -4 }, { -23753, 10, -4 }, { -43306, 10, -4 }, { -56303, 10, -4 }, { -52582, 10, -4 }, { -53425, 10, -4 }, { -39157, 10, -4 } }, y { { -7599, 10, -4 }, { -15563, 10, -4 }, { 28546, 10, -4 }, { 18024, 10, -4 }, { -39022, 10, -4 }, { -32156, 10, -4 }, { 4273, 10, -4 }, { -30434, 10, -4 }, { 11741, 10, -4 }, { 2041, 10, -4 }, { 24775, 10, -4 }, { 9353, 10, -4 }, { -10047, 10, -4 }, { 34375, 10, -4 }, { -7205, 10, -4 }, { 1693, 10, -4 }, { -4358, 10, -4 }, { -2736, 10, -4 }, { -12436, 10, -4 }, { -18336, 10, -4 }, { 4581, 10, -4 }, { 5237, 10, -4 }, { -17681, 10, -4 }, { -5894, 10, -4 }, { 1753, 10, -3 }, { 41299, 10, -4 }, { 23182, 10, -4 }, { 29603, 10, -4 }, { 16811, 10, -4 }, { 13177, 10, -4 }, { -18064, 10, -4 }, { 36527, 10, -4 }, { 43852, 10, -4 }, { 30421, 10, -4 }, { 396, 10, -3 }, { 10897, 10, -4 }, { -4595, 10, -4 }, { -21845, 10, -4 }, { 1311, 10, -3 }, { -26276, 10, -4 }, { -5542, 10, -4 }, { 4194, 10, -3 }, { 42905, 10, -4 }, { 4902, 10, -3 } }, z { { -9254, 10, -4 }, { -10049, 10, -4 }, { -71, 10, -3 }, { -11, 10, -2 }, { -5458, 10, -4 }, { 13629, 10, -4 }, { -479, 10, -4 }, { 3617, 10, -4 }, { 5192, 10, -4 }, { 5, 10, -3 }, { 10309, 10, -4 }, { 5632, 10, -4 }, { -4652, 10, -4 }, { -975, 10, -4 }, { -3885, 10, -4 }, { -4133, 10, -4 }, { -5278, 10, -4 }, { 93, 10, -3 }, { -421, 10, -3 }, { 2516, 10, -4 }, { -4881, 10, -4 }, { 527, 10, -4 }, { 7922, 10, -4 }, { 6929, 10, -4 }, { -496, 10, -4 }, { -1696, 10, -4 }, { 16934, 10, -4 }, { 16654, 10, -4 }, { 9584, 10, -4 }, { 3125, 10, -4 }, { -8771, 10, -4 }, { -7235, 10, -4 }, { 3185, 10, -4 }, { -7488, 10, -4 }, { 6428, 10, -4 }, { -1006, 10, -3 }, { 1267, 10, -4 }, { -7868, 10, -4 }, { -10092, 10, -4 }, { 12945, 10, -4 }, { 11225, 10, -4 }, { -1102, 10, -3 }, { 6934, 10, -4 }, { -1748, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034FC9C900000001" }, { 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 { 884731, 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 { 5084, 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 { "10319926 262 18410003369277512450", "10411042 1 17977105979542881051", "11045977 3 18412826906510750422", "11370993 144 18409727374542155094", "11405975 8 18337387244876218610", "12107183 9 18263070025562771474", "12403259 118 18197205052937483912", "12925494 130 18411976940793978977", "13402501 40 18343017757432525845", "14223995 32 18192990426715018020", "14251764 38 18265053711911134600", "14341114 176 18412549838339368456", "15348495 7 18337111271483452560", "17844677 252 18338523040176779448", "21033648 29 18131055066019028560", "21065198 57 18411136982898262398", "21279426 13 18270404863141323830", "21315763 129 18412262865303482500", "21315764 268 18340485672326666681", "23522609 53 17532111470171245204", "23559900 14 18342455950604433050", "2838139 119 18271519806655387053", "3117164 225 18408603686506643900", "4015057 19 18200581631075669401", "4073 2 18260831553317461538", "4144715 1 18336274526097309520", "4214541 1 18410574019864734310", "5104073 3 18263635325068648760", "5283173 99 18411700989081407472", "5364581 5 18051967314871554064", "5924683 9 18126845125653316119", "59755656 520 18409159988014228183", "9981440 41 18262526888620170395", "9995097 60 18342457032672356620" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48989, 10, -2 }, { 1642, 10, -2 }, { 423, 10, -2 }, { 89, 10, -2 }, { 1072, 10, -2 }, { 134, 10, -2 }, { 9, 10, -2 }, { 839, 10, -2 }, { 159, 10, -2 }, { -477, 10, -2 }, { 32, 10, -2 }, { 11, 10, -2 }, { -24, 10, -2 }, { 16, 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 { 1036969, 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 { 2737, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 79, 81, 22, 43, 67, 86, 88, 90, 94, 44, 68, 87, 63, 47, 28, 7, 24, 50, 4, 26, 77, 74, 91, 82, 23, 57, 13, 18, 30, 58, 71, 32, 5, 85, 29, 48, 12, 36, 41, 80, 76, 45, 46, 2, 11, 59, 17, 54, 38, 75, 49, 53, 3, 27, 60, 31, 10, 84, 69, 19, 65, 51, 83, 70, 64, 16, 35, 61, 93, 6, 21, 37, 78, 20, 56, 14, 33, 62, 66, 92, 40, 95, 15, 42, 34, 73, 9, 25, 72, 52, 89, 8, 55 } } } } }, 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 { "33", "1 -0.36", "10 0.12", "11 0.14", "12 -0.15", "13 -0.15", "15 0.08", "16 0.34", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.13", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 0.63", "26 0.28", "29 0.15", "3 -0.43", "30 0.37", "31 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.52", "6 -0.52", "7 -0.55", "8 0.91", "9 -0.14" } }, { 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 { 9, 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 14 hydrophobe", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "6 15 20 21 22 23 24 rings", "6 9 10 12 13 18 19 rings" } } }, count { heavy-atom 26, 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 } } }