PC-Compounds ::= { { id { id cid 51626249 }, 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, 69, 70, 71 }, element { o, o, n, n, n, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 31, 34, 33, 35, 9, 14, 15, 16, 17, 18, 7, 19, 23, 8, 19, 8, 10, 11, 36, 12, 37, 38, 13, 39, 40, 13, 41, 42, 43, 44, 16, 45, 46, 17, 47, 48, 49, 50, 51, 52, 19, 20, 53, 21, 22, 24, 54, 25, 55, 26, 56, 57, 27, 58, 27, 59, 28, 60, 61, 62, 29, 30, 31, 63, 32, 64, 33, 33, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 4, top 20, bottom 19, below 53, parity counterclockwise, 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, 69, 70, 71 }, conformers { { x { { -65525, 10, -4 }, { -62401, 10, -4 }, { 39941, 10, -4 }, { 23467, 10, -4 }, { -6091, 10, -4 }, { 10624, 10, -4 }, { -8201, 10, -4 }, { 2051, 10, -4 }, { 52629, 10, -4 }, { 51763, 10, -4 }, { 57063, 10, -4 }, { 64055, 10, -4 }, { 67479, 10, -4 }, { 40951, 10, -4 }, { 35731, 10, -4 }, { 27667, 10, -4 }, { 22442, 10, -4 }, { 10789, 10, -4 }, { 5395, 10, -4 }, { 11564, 10, -4 }, { 234, 10, -4 }, { 23606, 10, -4 }, { -15309, 10, -4 }, { 947, 10, -4 }, { 24318, 10, -4 }, { -27867, 10, -4 }, { 12988, 10, -4 }, { -371, 10, -2 }, { -47193, 10, -4 }, { -3553, 10, -3 }, { -55716, 10, -4 }, { -44054, 10, -4 }, { -54147, 10, -4 }, { -66452, 10, -4 }, { -60121, 10, -4 }, { 60557, 10, -4 }, { 51889, 10, -4 }, { 42693, 10, -4 }, { 48718, 10, -4 }, { 61372, 10, -4 }, { 62122, 10, -4 }, { 72467, 10, -4 }, { 77542, 10, -4 }, { 67379, 10, -4 }, { 48968, 10, -4 }, { 43217, 10, -4 }, { 34125, 10, -4 }, { 43392, 10, -4 }, { 20044, 10, -4 }, { 29187, 10, -4 }, { 20249, 10, -4 }, { 1447, 10, -3 }, { 3666, 10, -4 }, { -919, 10, -3 }, { 32552, 10, -4 }, { -10166, 10, -4 }, { -18181, 10, -4 }, { -7871, 10, -4 }, { 33676, 10, -4 }, { -25026, 10, -4 }, { -33366, 10, -4 }, { 13541, 10, -4 }, { -47903, 10, -4 }, { -2768, 10, -3 }, { -4224, 10, -3 }, { -68889, 10, -4 }, { -57464, 10, -4 }, { -74783, 10, -4 }, { -50285, 10, -4 }, { -61709, 10, -4 }, { -67581, 10, -4 } }, y { { -21417, 10, -4 }, { -26599, 10, -4 }, { -16659, 10, -4 }, { 6928, 10, -4 }, { 12623, 10, -4 }, { 25946, 10, -4 }, { 17644, 10, -4 }, { 25788, 10, -4 }, { -23858, 10, -4 }, { -3625, 10, -3 }, { -29681, 10, -4 }, { -44377, 10, -4 }, { -40134, 10, -4 }, { -5473, 10, -4 }, { -11844, 10, -4 }, { 2114, 10, -4 }, { -4266, 10, -4 }, { 14145, 10, -4 }, { 17733, 10, -4 }, { 26283, 10, -4 }, { 3052, 10, -3 }, { 33174, 10, -4 }, { 3246, 10, -4 }, { 41649, 10, -4 }, { 44302, 10, -4 }, { 9864, 10, -4 }, { 4854, 10, -3 }, { 15, 10, -3 }, { -6237, 10, -4 }, { -2454, 10, -4 }, { -15228, 10, -4 }, { -11444, 10, -4 }, { -17832, 10, -4 }, { -182, 10, -2 }, { -28696, 10, -4 }, { -17263, 10, -4 }, { -3399, 10, -3 }, { -42044, 10, -4 }, { -34594, 10, -4 }, { -22249, 10, -4 }, { -55129, 10, -4 }, { -42101, 10, -4 }, { -35795, 10, -4 }, { -4863, 10, -3 }, { 1448, 10, -4 }, { -9082, 10, -4 }, { -20216, 10, -4 }, { -5344, 10, -4 }, { -4557, 10, -4 }, { 10137, 10, -4 }, { -836, 10, -4 }, { -11223, 10, -4 }, { 7415, 10, -4 }, { 25218, 10, -4 }, { 30337, 10, -4 }, { -284, 10, -3 }, { -3744, 10, -4 }, { 44939, 10, -4 }, { 4971, 10, -3 }, { 17761, 10, -4 }, { 15065, 10, -4 }, { 57212, 10, -4 }, { -3837, 10, -4 }, { 2451, 10, -4 }, { -1298, 10, -3 }, { -7633, 10, -4 }, { -21258, 10, -4 }, { -24006, 10, -4 }, { -33144, 10, -4 }, { -19525, 10, -4 }, { -35941, 10, -4 } }, z { { -9396, 10, -4 }, { 17732, 10, -4 }, { 783, 10, -4 }, { -2056, 10, -4 }, { -20081, 10, -4 }, { -23741, 10, -4 }, { -32327, 10, -4 }, { -34512, 10, -4 }, { -117, 10, -4 }, { -8944, 10, -4 }, { 1325, 10, -3 }, { -4962, 10, -4 }, { 9346, 10, -4 }, { 10235, 10, -4 }, { -12431, 10, -4 }, { 1116, 10, -3 }, { -11496, 10, -4 }, { -1163, 10, -4 }, { -1493, 10, -3 }, { 7979, 10, -4 }, { 14926, 10, -4 }, { 9411, 10, -4 }, { -14218, 10, -4 }, { 23304, 10, -4 }, { 1779, 10, -3 }, { -8397, 10, -4 }, { 24736, 10, -4 }, { -1455, 10, -4 }, { -8659, 10, -4 }, { 12159, 10, -4 }, { -2251, 10, -4 }, { 18568, 10, -4 }, { 11363, 10, -4 }, { -23262, 10, -4 }, { 31655, 10, -4 }, { -395, 10, -3 }, { -19652, 10, -4 }, { -6786, 10, -4 }, { 18417, 10, -4 }, { 20031, 10, -4 }, { -567, 10, -3 }, { -11612, 10, -4 }, { 9613, 10, -4 }, { 16248, 10, -4 }, { 7319, 10, -4 }, { 20327, 10, -4 }, { -19311, 10, -4 }, { -16874, 10, -4 }, { 15434, 10, -4 }, { 18431, 10, -4 }, { -21666, 10, -4 }, { -8536, 10, -4 }, { 3761, 10, -4 }, { 13984, 10, -4 }, { 3936, 10, -4 }, { -6742, 10, -4 }, { -22185, 10, -4 }, { 28725, 10, -4 }, { 18858, 10, -4 }, { -1339, 10, -4 }, { -16355, 10, -4 }, { 31251, 10, -4 }, { -19215, 10, -4 }, { 17857, 10, -4 }, { 29149, 10, -4 }, { -24804, 10, -4 }, { -28727, 10, -4 }, { -27361, 10, -4 }, { 3351, 10, -3 }, { 37432, 10, -4 }, { 35086, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0313C10900000003" }, { 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 { 986818, 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 { 50756, 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 17554053138972620288", "11387372 6 17478339634607471806", "12128747 34 18338504284392851413", "12342043 65 18260267477771157579", "12422481 6 16486699039384811540", "12758862 65 18262778766471174066", "12975358 362 11743846906230639107", "13383661 66 18261404295264126970", "1361 87 17821452365635751803", "13782708 43 18333445434986411367", "15320291 9 17977102684269600714", "15320294 125 17831612810922694577", "15324884 4 17899660623070927700", "15510800 12 18259981574182609387", "15803439 3 11963687620320501408", "15878777 1 15575810864811391948", "19319366 153 18053948626266786460", "20587220 46 17754480137055624251", "21307412 95 17749385941445613743", "21796203 349 18272940435786877742", "21814621 53 18337103584420420451", "25222932 49 17411344621790211343", "2747138 104 18129090123351653794", "2835447 4 17268339940411625211", "32027 91 18411134784028494507", "3418910 222 18268987598061132152", "437815 12 18410006598507804322", "4408954 64 18126034622521737275", "4408954 87 16685984813366393330", "4756326 101 14996857640771684958", "484985 159 17906731406339338912", "6823239 73 17241320404072922185" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67866, 10, -2 }, { 1658, 10, -2 }, { 675, 10, -2 }, { 306, 10, -2 }, { 835, 10, -2 }, { 437, 10, -2 }, { 1, 10, 0 }, { -3236, 10, -2 }, { -47, 10, -1 }, { -904, 10, -2 }, { -422, 10, -2 }, { 333, 10, -2 }, { 143, 10, -2 }, { 206, 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 { 144551, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3791, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 30, 91, 131, 42, 184, 70, 224, 138, 124, 56, 165, 208, 99, 134, 79, 170, 196, 33, 8, 213, 10, 66, 77, 76, 226, 220, 199, 161, 119, 107, 222, 219, 209, 93, 194, 182, 214, 153, 143, 139, 152, 193, 173, 190, 110, 189, 132, 117, 168, 140, 49, 169, 157, 18, 84, 44, 191, 150, 216, 89, 187, 221, 127, 81, 58, 98, 11, 50, 94, 164, 207, 23, 180, 178, 144, 120, 6, 60, 204, 46, 149, 215, 88, 111, 137, 57, 102, 162, 35, 15, 142, 205, 27, 202, 118, 53, 172, 90, 197, 75, 86, 116, 14, 212, 12, 174, 195, 135, 73, 171, 59, 126, 181, 176, 218, 167, 115, 129, 104, 155, 186, 71, 68, 97, 17, 24, 192, 82, 37, 28, 36, 183, 101, 20, 85, 121, 145, 179, 122, 200, 47, 203, 40, 43, 136, 146, 156, 113, 158, 65, 32, 52, 21, 7, 92, 147, 31, 159, 106, 78, 69, 151, 64, 96, 141, 61, 38, 130, 105, 29, 67, 63, 95, 72, 5, 19, 109, 34, 45, 83, 55, 211, 225, 26, 206, 128, 54, 41, 4, 112, 114, 163, 217, 185, 9, 175, 16, 100, 133, 1, 188, 166, 148, 22, 13, 39, 201, 103, 160, 62, 51, 154, 123, 125, 223, 87, 80, 210, 177, 25, 2, 108, 74, 198, 48 } } } } }, 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 { "38", "1 -0.36", "14 0.27", "15 0.27", "16 0.27", "17 0.27", "18 0.59", "19 0.01", "2 -0.36", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.26", "24 -0.15", "25 -0.15", "26 0.14", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.81", "30 -0.15", "31 0.08", "32 -0.15", "33 0.08", "34 0.28", "35 0.28", "4 -0.81", "5 0.31", "54 0.15", "55 0.15", "58 0.15", "59 0.15", "6 -0.34", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.42", "9 0.27" } }, { 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 { 112, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "3 5 6 19 cation", "5 5 6 7 8 19 rings", "5 9 10 11 12 13 rings", "6 20 21 22 24 25 27 rings", "6 28 29 30 31 32 33 rings", "6 3 4 14 15 16 17 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }