PC-Compounds ::= { { id { id cid 68249278 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25 }, aid2 { 8, 5, 14, 8, 13, 31, 23, 25, 6, 7, 26, 8, 27, 28, 9, 10, 11, 29, 12, 30, 15, 32, 15, 33, 17, 18, 16, 34, 35, 21, 23, 19, 36, 20, 37, 22, 38, 22, 39, 24, 40, 41, 42, 25, 43, 44 }, order { double, single, double, single, single, 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, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 26, 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 }, conformers { { x { { -11648, 10, -4 }, { 9385, 10, -4 }, { -1787, 10, -3 }, { 4434, 10, -4 }, { 13342, 10, -4 }, { 4916, 10, -4 }, { 28243, 10, -4 }, { -9172, 10, -4 }, { 35106, 10, -4 }, { 351, 10, -2 }, { 48827, 10, -4 }, { 48823, 10, -4 }, { -31634, 10, -4 }, { 1012, 10, -3 }, { 55686, 10, -4 }, { 6622, 10, -4 }, { -3892, 10, -3 }, { -3792, 10, -3 }, { -52494, 10, -4 }, { -51493, 10, -4 }, { 2368, 10, -4 }, { -58779, 10, -4 }, { 7478, 10, -4 }, { -854, 10, -4 }, { 335, 10, -4 }, { 1093, 10, -3 }, { 9345, 10, -4 }, { 4536, 10, -4 }, { 29997, 10, -4 }, { 29864, 10, -4 }, { -14067, 10, -4 }, { 54168, 10, -4 }, { 54162, 10, -4 }, { 13453, 10, -4 }, { 66369, 10, -4 }, { -34141, 10, -4 }, { -32959, 10, -4 }, { -58168, 10, -4 }, { -56402, 10, -4 }, { 1475, 10, -4 }, { -69347, 10, -4 }, { 10734, 10, -4 }, { -4194, 10, -4 }, { -2058, 10, -4 } }, y { { -30022, 10, -4 }, { 2446, 10, -4 }, { -13346, 10, -4 }, { 4804, 10, -3 }, { -10915, 10, -4 }, { -21282, 10, -4 }, { -13118, 10, -4 }, { -22243, 10, -4 }, { -7009, 10, -4 }, { -21252, 10, -4 }, { -9035, 10, -4 }, { -23278, 10, -4 }, { -11481, 10, -4 }, { 11374, 10, -4 }, { -17169, 10, -4 }, { 25446, 10, -4 }, { -2025, 10, -4 }, { -19096, 10, -4 }, { -181, 10, -4 }, { -17255, 10, -4 }, { 29586, 10, -4 }, { -7797, 10, -4 }, { 34978, 10, -4 }, { 42943, 10, -4 }, { 51691, 10, -4 }, { -11925, 10, -4 }, { -31287, 10, -4 }, { -1905, 10, -3 }, { -742, 10, -4 }, { -26086, 10, -4 }, { -7383, 10, -4 }, { -4307, 10, -4 }, { -29617, 10, -4 }, { 9059, 10, -4 }, { -18753, 10, -4 }, { 398, 10, -3 }, { -2661, 10, -3 }, { 7183, 10, -4 }, { -23181, 10, -4 }, { 22617, 10, -4 }, { -6364, 10, -4 }, { 3238, 10, -3 }, { 46397, 10, -4 }, { 62212, 10, -4 } }, z { { 9159, 10, -4 }, { -2864, 10, -4 }, { -6188, 10, -4 }, { 12092, 10, -4 }, { 1898, 10, -4 }, { -5673, 10, -4 }, { 299, 10, -4 }, { -13, 10, -4 }, { -10194, 10, -4 }, { 932, 10, -3 }, { -11669, 10, -4 }, { 7846, 10, -4 }, { -3514, 10, -4 }, { 6345, 10, -4 }, { -2648, 10, -4 }, { 3771, 10, -4 }, { -10729, 10, -4 }, { 6337, 10, -4 }, { -8092, 10, -4 }, { 8974, 10, -4 }, { -8803, 10, -4 }, { 176, 10, -3 }, { 13792, 10, -4 }, { -10942, 10, -4 }, { -264, 10, -4 }, { 12591, 10, -4 }, { -4769, 10, -4 }, { -1641, 10, -3 }, { -17451, 10, -4 }, { 17524, 10, -4 }, { -13505, 10, -4 }, { -19859, 10, -4 }, { 14865, 10, -4 }, { 16631, 10, -4 }, { -3802, 10, -4 }, { -18427, 10, -4 }, { 12315, 10, -4 }, { -13707, 10, -4 }, { 1664, 10, -3 }, { -1709, 10, -3 }, { 3814, 10, -4 }, { 23818, 10, -4 }, { -20659, 10, -4 }, { -1411, 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 "041166BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 745567, 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 { 35522, 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 { "102385 1 17835239330345465315", "10688039 33 18336547114438641990", "11049842 53 17324087413048738004", "11421498 54 18115304454176509386", "12293681 160 17974318661588703340", "12516196 113 18411417310781601514", "12788726 201 18263925449904317058", "13134695 92 18411412942604247846", "13140716 1 18339640027583637785", "13590594 115 18411704274979347657", "14068700 675 18060131029904497433", "14251757 5 18191299373694371221", "14347329 18 16662586806858365143", "14363568 33 18264775522273168949", "14466204 15 18338800009917510611", "14849402 71 18266470973983210361", "14955137 171 18340496633283841695", "15081414 286 18341331209880090800", "15198563 99 18269005189292862692", "15420108 30 17556559265754051362", "17138139 8 17260136101445770485", "17980427 23 17703243865979390011", "18785283 64 18121502611733351027", "20600515 1 18059872678710045790", "20642791 105 18046894984385470434", "20642791 239 18044963378589226236", "21049683 271 18189345717466970196", "21133410 127 17536301885237296773", "21285901 2 17916596327870029326", "21641784 216 18263098630002518220", "23559900 14 18262795298238106043", "23576562 1 18268707389213817439", "266924 87 18123753054385343846", "283562 15 18192713350005844890", "3004659 81 17967534541538418814", "340366 18 18130786823536422367", "345986 75 17896581908993185114", "469060 322 18266190430386824656", "6086070 43 18335966628925399263", "7164475 11 18193277391245099214", "7495541 125 18261961850759534307", "79837 15 17402886731382635320", "9981440 41 17330542662904660851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49368, 10, -2 }, { 1097, 10, -2 }, { 62, 10, -1 }, { 118, 10, -2 }, { 469, 10, -2 }, { 126, 10, -1 }, { -3, 10, -2 }, { -1246, 10, -2 }, { 8, 10, -1 }, { -109, 10, -2 }, { -127, 10, -2 }, { -17, 10, -2 }, { 41, 10, -2 }, { 53, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1059198, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2693, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 236, 13, 223, 211, 60, 196, 114, 54, 184, 132, 169, 115, 27, 157, 90, 98, 229, 89, 145, 214, 187, 76, 199, 240, 32, 152, 258, 202, 24, 256, 172, 143, 163, 141, 41, 191, 231, 177, 255, 28, 245, 230, 15, 235, 257, 74, 25, 101, 95, 30, 213, 56, 185, 129, 69, 262, 137, 241, 217, 50, 208, 42, 104, 135, 201, 126, 12, 108, 227, 238, 110, 139, 248, 144, 232, 270, 179, 34, 62, 260, 228, 4, 253, 81, 67, 226, 242, 140, 84, 234, 40, 52, 142, 164, 43, 244, 131, 268, 151, 168, 269, 10, 130, 103, 53, 216, 165, 167, 122, 133, 46, 147, 70, 249, 225, 267, 73, 18, 7, 181, 71, 37, 92, 117, 264, 88, 220, 80, 174, 20, 113, 58, 86, 175, 161, 66, 156, 176, 39, 154, 212, 247, 105, 5, 261, 26, 166, 11, 182, 124, 153, 61, 246, 186, 3, 203, 218, 271, 233, 33, 107, 180, 162, 251, 149, 194, 82, 127, 136, 45, 35, 64, 19, 159, 192, 259, 94, 79, 51, 120, 68, 158, 204, 31, 6, 200, 78, 148, 224, 22, 97, 109, 91, 209, 2, 128, 93, 263, 266, 160, 150, 210, 215, 123, 190, 125, 106, 47, 38, 59, 83, 111, 189, 219, 239, 116, 265, 55, 121, 138, 9, 49, 195, 29, 173, 250, 155, 134, 207, 57, 221, 75, 99, 183, 85, 193, 205, 112, 198, 77, 36, 254, 17, 146, 170, 222, 44, 14, 87, 21, 197, 65, 8, 178, 119, 23, 96, 100, 63, 237, 206, 171, 102, 188, 252, 48, 72, 118, 16, 243 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.12", "14 0.3", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.7", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "24 -0.15", "25 0.16", "29 0.15", "3 -0.55", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.06", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.39", "6 0.06", "7 -0.14", "8 0.57", "9 -0.15" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 13 17 18 19 20 22 rings", "6 4 16 21 23 24 25 rings", "6 7 9 10 11 12 15 rings" } } }, count { heavy-atom 25, 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 3 } } }