PC-Compounds ::= { { id { id cid 42601033 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 15, 32, 28, 33, 6, 9, 13, 6, 12, 34, 7, 9, 7, 8, 10, 14, 16, 11, 35, 15, 17, 19, 36, 37, 20, 38, 18, 39, 18, 21, 40, 22, 23, 41, 24, 25, 21, 42, 43, 26, 44, 27, 45, 29, 46, 30, 47, 28, 48, 28, 49, 31, 50, 31, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, 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, 54, 55, 56, 57, 58 }, conformers { { x { { 31929, 10, -4 }, { 65748, 10, -4 }, { -35431, 10, -4 }, { -25751, 10, -4 }, { -20064, 10, -4 }, { -25346, 10, -4 }, { -16057, 10, -4 }, { -3713, 10, -4 }, { -31747, 10, -4 }, { 7829, 10, -4 }, { 19848, 10, -4 }, { -15327, 10, -4 }, { -47311, 10, -4 }, { -324, 10, -3 }, { 20319, 10, -4 }, { -40816, 10, -4 }, { 3173, 10, -3 }, { 8777, 10, -4 }, { -19233, 10, -4 }, { -55798, 10, -4 }, { -52328, 10, -4 }, { 31959, 10, -4 }, { 42934, 10, -4 }, { -15697, 10, -4 }, { -26399, 10, -4 }, { 4339, 10, -3 }, { 54367, 10, -4 }, { 54593, 10, -4 }, { -19325, 10, -4 }, { -30027, 10, -4 }, { -26489, 10, -4 }, { 31377, 10, -4 }, { 65297, 10, -4 }, { -33712, 10, -4 }, { 7404, 10, -4 }, { -5847, 10, -4 }, { -13732, 10, -4 }, { -49459, 10, -4 }, { -12158, 10, -4 }, { -38336, 10, -4 }, { 8343, 10, -4 }, { -65164, 10, -4 }, { -5935, 10, -3 }, { 2335, 10, -3 }, { 42945, 10, -4 }, { -10132, 10, -4 }, { -29233, 10, -4 }, { 42893, 10, -4 }, { 63058, 10, -4 }, { -16575, 10, -4 }, { -35611, 10, -4 }, { -29317, 10, -4 }, { 41463, 10, -4 }, { 28787, 10, -4 }, { 24804, 10, -4 }, { 7499, 10, -3 }, { 64053, 10, -4 }, { 57692, 10, -4 } }, y { { 1567, 10, -4 }, { 1686, 10, -4 }, { 15292, 10, -4 }, { -6081, 10, -4 }, { 29186, 10, -4 }, { 7405, 10, -4 }, { 16162, 10, -4 }, { 12436, 10, -4 }, { 28506, 10, -4 }, { 10991, 10, -4 }, { 7342, 10, -4 }, { -15034, 10, -4 }, { 11614, 10, -4 }, { 10233, 10, -4 }, { 5138, 10, -4 }, { 38635, 10, -4 }, { 5873, 10, -4 }, { 6586, 10, -4 }, { -29396, 10, -4 }, { 21212, 10, -4 }, { 35144, 10, -4 }, { -346, 10, -3 }, { 13798, 10, -4 }, { -35903, 10, -4 }, { -36213, 10, -4 }, { -4868, 10, -4 }, { 1239, 10, -3 }, { 3057, 10, -4 }, { -49224, 10, -4 }, { -49535, 10, -4 }, { -5604, 10, -3 }, { -455, 10, -4 }, { -8043, 10, -4 }, { -10701, 10, -4 }, { 12784, 10, -4 }, { -13175, 10, -4 }, { -13459, 10, -4 }, { 111, 10, -3 }, { 11317, 10, -4 }, { 49058, 10, -4 }, { 5049, 10, -4 }, { 18879, 10, -4 }, { 42705, 10, -4 }, { -9778, 10, -4 }, { 21208, 10, -4 }, { -30695, 10, -4 }, { -31251, 10, -4 }, { -12314, 10, -4 }, { 18606, 10, -4 }, { -54289, 10, -4 }, { -54842, 10, -4 }, { -66412, 10, -4 }, { -3233, 10, -4 }, { 8765, 10, -4 }, { -8811, 10, -4 }, { -7783, 10, -4 }, { -18166, 10, -4 }, { -557, 10, -3 } }, z { { -28286, 10, -4 }, { 23257, 10, -4 }, { 6294, 10, -4 }, { 2094, 10, -4 }, { -2137, 10, -4 }, { 1384, 10, -4 }, { -3723, 10, -4 }, { -995, 10, -3 }, { 391, 10, -3 }, { -2252, 10, -4 }, { -8323, 10, -4 }, { -2936, 10, -4 }, { 12552, 10, -4 }, { -23716, 10, -4 }, { -2209, 10, -3 }, { 8211, 10, -4 }, { -157, 10, -4 }, { -29785, 10, -4 }, { -802, 10, -4 }, { 16577, 10, -4 }, { 14273, 10, -4 }, { 10207, 10, -4 }, { -2655, 10, -4 }, { 1102, 10, -3 }, { -1064, 10, -3 }, { 18074, 10, -4 }, { 5212, 10, -4 }, { 15577, 10, -4 }, { 13003, 10, -4 }, { -8654, 10, -4 }, { 3168, 10, -4 }, { -42388, 10, -4 }, { 33683, 10, -4 }, { 6409, 10, -4 }, { 8481, 10, -4 }, { 2229, 10, -4 }, { -13653, 10, -4 }, { 14043, 10, -4 }, { -29846, 10, -4 }, { 6547, 10, -4 }, { -4051, 10, -3 }, { 21491, 10, -4 }, { 17613, 10, -4 }, { 12275, 10, -4 }, { -10616, 10, -4 }, { 18768, 10, -4 }, { -19884, 10, -4 }, { 25945, 10, -4 }, { 3236, 10, -4 }, { 22209, 10, -4 }, { -16309, 10, -4 }, { 4714, 10, -4 }, { -45627, 10, -4 }, { -47704, 10, -4 }, { -45028, 10, -4 }, { 38769, 10, -4 }, { 2969, 10, -3 }, { 41168, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "028A0A4900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1187976, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50864, 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 { "10074138 170 18341325678178134339", "10258939 38 17202745095453867157", "11049842 53 18119274794906381398", "11135926 11 15864928676348917260", "11227688 84 15214120991821231944", "11552529 35 18335969969971559936", "11607047 191 17986661576678495832", "12160290 23 18262252117808087231", "12422481 6 17678740033588792241", "12549972 3 17631195029501240854", "12633257 1 18411414016721040248", "12788726 201 17974595759645695955", "12988421 55 18196647402700231121", "14020679 6 18059564776562290897", "14068700 675 18050552238515643338", "14675020 138 18267313032492208089", "14950920 106 18265876095343572968", "15320294 125 18113613452331485738", "15842332 3 17750529540305437260", "16728300 4 17749118828828706251", "18681886 176 17900862359046640693", "20505436 4 17172976908447129860", "21033648 29 18128551387632718865", "21120745 212 18122069972676369865", "22956985 138 17538300436356213939", "23559900 14 17914638088833726844", "244849 19 17489325074228832414", "3380486 145 17241028982004975444", "376196 1 17415850093665055789", "3882209 13 17698154390486144967", "44880168 125 17971454240662417082", "463206 1 17469038221292790266", "5171179 24 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fval { 3502, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 14, 8, 20, 21, 11, 3, 5, 12, 9, 7, 17, 19, 13, 18, 15, 16, 4, 1, 6, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.36", "10 -0.15", "12 0.51", "13 -0.18", "14 -0.15", "15 0.08", "16 -0.11", "18 -0.15", "19 -0.14", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 0.33", "30 -0.15", "31 -0.15", "32 0.28", "33 0.28", "34 0.4", "35 0.15", "38 0.15", "39 0.15", "4 -0.85", "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", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.07", "7 0.17", "8 0.05", "9 0.14" } }, { 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 { 7, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "3 3 5 9 cation", "5 3 5 6 7 9 rings", "6 17 22 23 26 27 28 rings", "6 19 24 25 29 30 31 rings", "6 3 9 13 16 20 21 rings", "6 8 10 11 14 15 18 rings" } } }, count { heavy-atom 33, 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 1 } } }