PC-Compounds ::= { { id { id cid 60264831 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 12, 17, 24, 8, 13, 7, 13, 26, 8, 14, 33, 8, 10, 25, 11, 13, 15, 27, 28, 29, 16, 18, 19, 30, 17, 31, 32, 20, 34, 21, 35, 22, 36, 37, 38, 39, 40, 41, 21, 42, 43, 23, 44, 24, 45, 46 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 25, 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 }, conformers { { x { { -15961, 10, -4 }, { 44792, 10, -4 }, { 13523, 10, -4 }, { -19255, 10, -4 }, { -8824, 10, -4 }, { 26501, 10, -4 }, { 2673, 10, -4 }, { 14552, 10, -4 }, { -30297, 10, -4 }, { 264, 10, -4 }, { -28321, 10, -4 }, { -1041, 10, -3 }, { -18988, 10, -4 }, { 39251, 10, -4 }, { -4302, 10, -3 }, { -39069, 10, -4 }, { 42896, 10, -4 }, { -8113, 10, -4 }, { 2487, 10, -4 }, { -53769, 10, -4 }, { -51794, 10, -4 }, { 44819, 10, -4 }, { 48105, 10, -4 }, { 47958, 10, -4 }, { 4647, 10, -4 }, { -963, 10, -3 }, { -1829, 10, -4 }, { 9044, 10, -4 }, { -8289, 10, -4 }, { -17201, 10, -4 }, { 38995, 10, -4 }, { 46792, 10, -4 }, { 26429, 10, -4 }, { -44784, 10, -4 }, { -37763, 10, -4 }, { -17489, 10, -4 }, { -3797, 10, -4 }, { -1364, 10, -4 }, { 633, 10, -4 }, { 6913, 10, -4 }, { 9833, 10, -4 }, { -6368, 10, -3 }, { -60169, 10, -4 }, { 43961, 10, -4 }, { 50302, 10, -4 }, { 49782, 10, -4 } }, y { { 11101, 10, -4 }, { 10695, 10, -4 }, { -7003, 10, -4 }, { -21258, 10, -4 }, { -13692, 10, -4 }, { -18355, 10, -4 }, { -22316, 10, -4 }, { -14865, 10, -4 }, { -4552, 10, -4 }, { -35426, 10, -4 }, { 7535, 10, -4 }, { 23165, 10, -4 }, { -13887, 10, -4 }, { -12969, 10, -4 }, { -8007, 10, -4 }, { 16169, 10, -4 }, { -616, 10, -4 }, { 32947, 10, -4 }, { 19961, 10, -4 }, { 628, 10, -4 }, { 12716, 10, -4 }, { 1887, 10, -4 }, { 15617, 10, -4 }, { 20525, 10, -4 }, { -24439, 10, -4 }, { -7648, 10, -4 }, { -33702, 10, -4 }, { -4194, 10, -3 }, { -4079, 10, -3 }, { 27872, 10, -4 }, { -10844, 10, -4 }, { -20712, 10, -4 }, { -24937, 10, -4 }, { -17399, 10, -4 }, { 25576, 10, -4 }, { 35206, 10, -4 }, { 42331, 10, -4 }, { 28657, 10, -4 }, { 12748, 10, -4 }, { 2897, 10, -3 }, { 15402, 10, -4 }, { -2068, 10, -4 }, { 19425, 10, -4 }, { -527, 10, -3 }, { 21235, 10, -4 }, { 30263, 10, -4 } }, z { { -7046, 10, -4 }, { -5686, 10, -4 }, { -1751, 10, -3 }, { 16329, 10, -4 }, { -2957, 10, -4 }, { -198, 10, -3 }, { -2176, 10, -4 }, { -8117, 10, -4 }, { 4132, 10, -4 }, { -9498, 10, -4 }, { -2542, 10, -4 }, { -185, 10, -3 }, { 6509, 10, -4 }, { -6109, 10, -4 }, { 8685, 10, -4 }, { -4662, 10, -4 }, { 1606, 10, -4 }, { -1327, 10, -3 }, { 555, 10, -3 }, { 6566, 10, -4 }, { -108, 10, -4 }, { 14994, 10, -4 }, { 15994, 10, -4 }, { 3144, 10, -4 }, { 84, 10, -2 }, { -11079, 10, -4 }, { -20118, 10, -4 }, { -8874, 10, -4 }, { -5254, 10, -4 }, { 539, 10, -3 }, { -16851, 10, -4 }, { -4358, 10, -4 }, { 5758, 10, -4 }, { 13862, 10, -4 }, { -9929, 10, -4 }, { -18444, 10, -4 }, { -9656, 10, -4 }, { -20761, 10, -4 }, { 13579, 10, -4 }, { 991, 10, -3 }, { -1166, 10, -4 }, { 10096, 10, -4 }, { -1781, 10, -4 }, { 23045, 10, -4 }, { 24956, 10, -4 }, { -1161, 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 "0397917F00000001" }, { 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 { 525429, 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 { 45672, 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 { "11112241 14 17273679043704596576", "11595378 159 17676198044710406256", "12035758 1 18261126192278893801", "12467345 10 17095515180351217816", "12596602 18 16588316015898533168", "12925494 130 18053941749771204345", "13402501 40 18413106152220385336", "13544592 271 18409737244377117915", "13583140 156 17169244036727337660", "13914758 101 14418124124781864527", "14341114 328 17749386018480192208", "21033648 29 18343020021301725802", "21623110 236 18341621386608314441", "23227448 37 18200590418547154286", "23559900 14 18263090907335152718", "350125 39 18339364055293216718", "3680242 22 18188212004882786376", "392239 28 18339927008792356915", "394222 165 16735832057768892278", "474144 1 17387148648339559636", "5104073 3 18262807242215102955", "57307002 19 18335965528448842388", "6004065 56 18341040926542699621", "7808743 9 18195526116014784832" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46047, 10, -2 }, { 1134, 10, -2 }, { 35, 10, -1 }, { 13, 10, -1 }, { 303, 10, -2 }, { 41, 10, -2 }, { -12, 10, -2 }, { -459, 10, -2 }, { -36, 10, -1 }, { 44, 10, -2 }, { 96, 10, -2 }, { 6, 10, -1 }, { -1, 10, -2 }, { 176, 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 { 960581, 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 { 2626, 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, 109, 45, 35, 16, 122, 41, 149, 167, 99, 209, 59, 10, 206, 175, 119, 198, 205, 63, 224, 39, 228, 125, 202, 56, 214, 196, 229, 9, 170, 38, 97, 168, 156, 212, 173, 11, 75, 15, 118, 67, 221, 124, 53, 166, 185, 187, 18, 72, 179, 217, 215, 207, 107, 169, 34, 50, 3, 23, 95, 24, 177, 184, 28, 235, 26, 19, 132, 216, 44, 102, 171, 96, 150, 21, 135, 227, 86, 100, 200, 144, 83, 145, 241, 230, 240, 62, 158, 220, 117, 25, 6, 78, 128, 193, 48, 239, 234, 136, 84, 80, 237, 191, 159, 104, 236, 127, 188, 13, 47, 238, 31, 134, 176, 203, 204, 208, 194, 54, 133, 12, 69, 36, 66, 162, 46, 4, 163, 131, 210, 14, 30, 98, 87, 155, 213, 137, 110, 219, 85, 195, 130, 189, 192, 139, 157, 114, 129, 165, 70, 73, 152, 197, 186, 126, 211, 52, 143, 154, 172, 7, 76, 116, 180, 140, 43, 232, 178, 42, 2, 146, 8, 160, 92, 161, 77, 164, 89, 147, 20, 65, 106, 190, 91, 199, 142, 181, 71, 101, 183, 113, 33, 61, 22, 201, 74, 123, 79, 242, 5, 148, 222, 40, 225, 115, 121, 231, 55, 27, 174, 138, 57, 105, 68, 64, 120, 60, 218, 108, 226, 93, 182, 32, 81, 141, 153, 37, 151, 17, 103, 29, 223, 112, 233, 58, 111, 90, 51, 94, 82, 49, 88 } } } } }, 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 { "30", "1 -0.36", "11 0.08", "12 0.28", "13 0.54", "14 0.48", "15 -0.15", "16 -0.15", "17 -0.04", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.01", "26 0.37", "3 -0.57", "33 0.37", "34 0.15", "35 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.73", "6 -0.73", "7 0.36", "8 0.57", "9 0.09" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "3 12 18 19 hydrophobe", "5 2 17 22 23 24 rings", "6 9 11 15 16 20 21 rings" } } }, count { heavy-atom 24, 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 4 } } }