PC-Compounds ::= { { id { id cid 69608224 }, 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 { cl, f, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 34, 35, 35, 36, 36, 37, 38, 38, 39, 40 }, aid2 { 33, 37, 11, 20, 20, 27, 28, 20, 55, 56, 25, 26, 57, 25, 39, 32, 39, 11, 12, 13, 14, 15, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 16, 17, 18, 51, 19, 52, 21, 22, 21, 53, 54, 23, 24, 25, 32, 29, 30, 33, 34, 31, 58, 59, 33, 60, 34, 61, 35, 36, 63, 62, 37, 64, 38, 65, 40, 40, 66, 67, 68 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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, triple, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 10, bottom 15, below 41, parity any, 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 { { 43808, 10, -4 }, { 76254, 10, -4 }, { -37465, 10, -4 }, { -56454, 10, -4 }, { 4965, 10, -3 }, { -35472, 10, -4 }, { -728, 10, -4 }, { 2858, 10, -4 }, { -15111, 10, -4 }, { -38352, 10, -4 }, { -45552, 10, -4 }, { -25333, 10, -4 }, { -34623, 10, -4 }, { -47611, 10, -4 }, { -49727, 10, -4 }, { -40864, 10, -4 }, { -62449, 10, -4 }, { -4472, 10, -3 }, { -66306, 10, -4 }, { -44249, 10, -4 }, { -57442, 10, -4 }, { -35651, 10, -4 }, { -28025, 10, -4 }, { -18944, 10, -4 }, { -5714, 10, -4 }, { 12009, 10, -4 }, { 37331, 10, -4 }, { 50055, 10, -4 }, { 2066, 10, -3 }, { 16021, 10, -4 }, { 62613, 10, -4 }, { -23132, 10, -4 }, { 33321, 10, -4 }, { 28681, 10, -4 }, { 63621, 10, -4 }, { 73276, 10, -4 }, { 75291, 10, -4 }, { 84946, 10, -4 }, { -2428, 10, -4 }, { 85956, 10, -4 }, { -54674, 10, -4 }, { -18531, 10, -4 }, { -2001, 10, -3 }, { -27293, 10, -4 }, { -30009, 10, -4 }, { -43502, 10, -4 }, { -27498, 10, -4 }, { -57112, 10, -4 }, { -42967, 10, -4 }, { -49817, 10, -4 }, { -30896, 10, -4 }, { -69467, 10, -4 }, { -76213, 10, -4 }, { -60598, 10, -4 }, { -38747, 10, -4 }, { -2544, 10, -3 }, { -7159, 10, -4 }, { 41381, 10, -4 }, { 49771, 10, -4 }, { 17568, 10, -4 }, { 9389, 10, -4 }, { 31686, 10, -4 }, { -33344, 10, -4 }, { 55373, 10, -4 }, { 72637, 10, -4 }, { 93251, 10, -4 }, { 4236, 10, -4 }, { 95041, 10, -4 } }, y { { 1803, 10, -3 }, { -23417, 10, -4 }, { -29648, 10, -4 }, { -30084, 10, -4 }, { 3718, 10, -4 }, { -29489, 10, -4 }, { 27043, 10, -4 }, { 48701, 10, -4 }, { 6067, 10, -3 }, { -37669, 10, -4 }, { -29914, 10, -4 }, { -3076, 10, -3 }, { -51833, 10, -4 }, { -39272, 10, -4 }, { -15675, 10, -4 }, { -5135, 10, -4 }, { -13128, 10, -4 }, { 7952, 10, -4 }, { -41, 10, -4 }, { -2977, 10, -3 }, { 10499, 10, -4 }, { 18754, 10, -4 }, { 27838, 10, -4 }, { 38653, 10, -4 }, { 38507, 10, -4 }, { 21167, 10, -4 }, { 9502, 10, -4 }, { -10397, 10, -4 }, { 22314, 10, -4 }, { 1419, 10, -3 }, { -1585, 10, -3 }, { 50109, 10, -4 }, { 16482, 10, -4 }, { 8356, 10, -4 }, { -17118, 10, -4 }, { -19661, 10, -4 }, { -22193, 10, -4 }, { -24739, 10, -4 }, { 59312, 10, -4 }, { -26003, 10, -4 }, { -3566, 10, -3 }, { -29172, 10, -4 }, { -36841, 10, -4 }, { -21054, 10, -4 }, { -57758, 10, -4 }, { -57256, 10, -4 }, { -51446, 10, -4 }, { -4395, 10, -3 }, { -45586, 10, -4 }, { -2964, 10, -3 }, { -7024, 10, -4 }, { -21235, 10, -4 }, { 1942, 10, -4 }, { 20645, 10, -4 }, { -29528, 10, -4 }, { -2923, 10, -3 }, { 23418, 10, -4 }, { -15342, 10, -4 }, { -12494, 10, -4 }, { 27616, 10, -4 }, { 13248, 10, -4 }, { 3041, 10, -4 }, { 51277, 10, -4 }, { -14198, 10, -4 }, { -18715, 10, -4 }, { -27703, 10, -4 }, { 67644, 10, -4 }, { -29955, 10, -4 } }, z { { -15893, 10, -4 }, { -27131, 10, -4 }, { -12202, 10, -4 }, { -25211, 10, -4 }, { 9891, 10, -4 }, { -34597, 10, -4 }, { 7586, 10, -4 }, { -1255, 10, -4 }, { -11956, 10, -4 }, { 11133, 10, -4 }, { -4, 10, -2 }, { 15619, 10, -4 }, { 6181, 10, -4 }, { 23347, 10, -4 }, { 2769, 10, -4 }, { 549, 10, -4 }, { 7896, 10, -4 }, { 3454, 10, -4 }, { 10798, 10, -4 }, { -24043, 10, -4 }, { 858, 10, -3 }, { 1177, 10, -4 }, { -737, 10, -4 }, { -3013, 10, -4 }, { 906, 10, -4 }, { 809, 10, -3 }, { 911, 10, -3 }, { 11881, 10, -4 }, { -2793, 10, -4 }, { 19483, 10, -4 }, { 5738, 10, -4 }, { -9467, 10, -4 }, { -2283, 10, -4 }, { 19993, 10, -4 }, { -8116, 10, -4 }, { 13885, 10, -4 }, { -13826, 10, -4 }, { 8176, 10, -4 }, { -7642, 10, -4 }, { -568, 10, -3 }, { -2593, 10, -4 }, { 7181, 10, -4 }, { 23029, 10, -4 }, { 20288, 10, -4 }, { 14166, 10, -4 }, { 2741, 10, -4 }, { -2133, 10, -4 }, { 20537, 10, -4 }, { 31012, 10, -4 }, { 28061, 10, -4 }, { -3377, 10, -4 }, { 9657, 10, -4 }, { 14784, 10, -4 }, { 10893, 10, -4 }, { -44198, 10, -4 }, { -33115, 10, -4 }, { 14576, 10, -4 }, { 7298, 10, -4 }, { 2264, 10, -3 }, { -11773, 10, -4 }, { 28045, 10, -4 }, { 28981, 10, -4 }, { -12978, 10, -4 }, { -1456, 10, -3 }, { 24692, 10, -4 }, { 14516, 10, -4 }, { -951, 10, -3 }, { -10127, 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 "0426232000000001" }, { 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 { 1244704, 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 { 55957, 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 { "10622 236 17840013376416724063", "11387372 6 18408605877198583571", "117089 54 18337958998869635843", "12633046 712 18043811111741146303", "13553643 44 17488470668306720038", "1361 4 18410296943409515816", "13690498 29 18262519187137796480", "13782708 43 18201995509172841920", "13947930 73 17988922254358393628", "14117953 113 18337100186748296397", "14178184 131 18201149979866519414", "16989713 51 18338795603233644044", "19301676 85 18264199383240442939", "20505436 4 16955634026871548712", "4017518 198 18056472856283246757", "42767 24 18343577439606963894", "44880168 125 18201714063991434977", "6201460 15 17983288515654951671" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78025, 10, -2 }, { 224, 10, -1 }, { 886, 10, -2 }, { 219, 10, -2 }, { 4216, 10, -2 }, { 846, 10, -2 }, { -146, 10, -2 }, { -3061, 10, -2 }, { -22, 10, -1 }, { -89, 10, -1 }, { -219, 10, -2 }, { -55, 10, -2 }, { -24, 10, -1 }, { 55, 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 { 1673522, 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 { 4302, 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, 142, 198, 143, 22, 232, 240, 132, 156, 255, 192, 189, 212, 86, 126, 127, 194, 130, 202, 261, 70, 91, 188, 23, 209, 129, 254, 164, 124, 182, 80, 249, 131, 160, 120, 27, 144, 226, 48, 125, 186, 121, 169, 141, 190, 151, 136, 241, 195, 222, 85, 68, 220, 37, 98, 260, 193, 251, 114, 170, 81, 111, 175, 77, 106, 55, 107, 204, 183, 90, 10, 148, 264, 108, 191, 180, 233, 73, 146, 237, 135, 5, 110, 119, 184, 39, 42, 205, 18, 140, 165, 99, 113, 83, 176, 152, 46, 238, 82, 76, 218, 66, 61, 3, 158, 128, 259, 223, 211, 150, 105, 4, 263, 26, 245, 118, 257, 206, 267, 153, 236, 97, 93, 58, 200, 246, 79, 115, 89, 20, 159, 9, 221, 147, 45, 41, 171, 244, 217, 185, 145, 269, 50, 103, 173, 109, 35, 64, 122, 256, 137, 149, 228, 63, 208, 229, 214, 138, 65, 44, 57, 101, 24, 163, 230, 234, 75, 157, 179, 19, 266, 14, 197, 247, 54, 8, 207, 252, 56, 112, 215, 13, 248, 268, 95, 7, 242, 30, 139, 34, 154, 265, 235, 52, 59, 168, 104, 74, 60, 181, 123, 31, 36, 49, 94, 6, 117, 262, 239, 40, 72, 12, 177, 196, 53, 25, 84, 174, 116, 219, 162, 155, 47, 87, 172, 227, 21, 2, 78, 51, 96, 32, 88, 224, 225, 203, 15, 167, 102, 17, 11, 243, 33, 178, 250, 28, 216, 187, 62, 69, 16, 71, 134, 92, 38, 67, 201, 258, 166, 100, 199, 29, 43, 213, 161, 231, 253, 210, 133 } } } } }, 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 { "52", "1 -0.18", "11 0.42", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.07", "19 -0.15", "2 -0.19", "20 0.78", "21 -0.15", "22 -0.07", "23 -0.07", "24 0.07", "25 0.41", "26 0.1", "27 0.08", "28 0.42", "29 -0.15", "3 -0.43", "30 -0.15", "31 -0.14", "32 0.16", "33 0.18", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.19", "38 -0.15", "39 0.47", "4 -0.57", "40 -0.15", "5 -0.36", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.37", "57 0.4", "6 -0.8", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.6", "8 -0.62", "9 -0.62" } }, { 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 { "11", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 7 8 25 cation", "3 8 9 39 cation", "4 10 12 13 14 hydrophobe", "6 15 16 17 18 19 21 rings", "6 26 27 29 30 33 34 rings", "6 31 35 36 37 38 40 rings", "6 8 9 24 25 32 39 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }