PC-Compounds ::= { { id { id cid 445995 }, 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 }, element { p, p, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 5, 7, 8, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 3, 4, 5, 6, 4, 7, 8, 9, 17, 37, 38, 39, 11, 12, 20, 21, 13, 22, 23, 14, 15, 16, 24, 17, 25, 26, 27, 28, 18, 19, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 10, lbottom 15, right 14, rtop 25, rbottom 17, parity opposite, type planar } }, 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 }, conformers { { x { { 28634, 10, -4 }, { 23461, 10, -4 }, { 12776, 10, -4 }, { 30624, 10, -4 }, { 31117, 10, -4 }, { 37387, 10, -4 }, { 28534, 10, -4 }, { 31609, 10, -4 }, { 8576, 10, -4 }, { -32781, 10, -4 }, { -40705, 10, -4 }, { -18174, 10, -4 }, { -35179, 10, -4 }, { -7833, 10, -4 }, { -15588, 10, -4 }, { -31385, 10, -4 }, { 6786, 10, -4 }, { -26127, 10, -4 }, { -31732, 10, -4 }, { -37417, 10, -4 }, { -33645, 10, -4 }, { -41333, 10, -4 }, { -51023, 10, -4 }, { -34467, 10, -4 }, { -10186, 10, -4 }, { -2359, 10, -3 }, { -15349, 10, -4 }, { -636, 10, -3 }, { 11331, 10, -4 }, { 9063, 10, -4 }, { -15896, 10, -4 }, { -25947, 10, -4 }, { -32399, 10, -4 }, { -38004, 10, -4 }, { -35675, 10, -4 }, { -21622, 10, -4 }, { 31862, 10, -4 }, { 2482, 10, -3 }, { 28571, 10, -4 } }, y { { 9472, 10, -4 }, { -14485, 10, -4 }, { 12571, 10, -4 }, { -474, 10, -4 }, { -158, 10, -4 }, { 21664, 10, -4 }, { -24387, 10, -4 }, { -1954, 10, -3 }, { -13655, 10, -4 }, { 19242, 10, -4 }, { 6197, 10, -4 }, { 17137, 10, -4 }, { -2657, 10, -4 }, { 21239, 10, -4 }, { 10179, 10, -4 }, { -15542, 10, -4 }, { 19828, 10, -4 }, { -22808, 10, -4 }, { -23824, 10, -4 }, { 25343, 10, -4 }, { 2509, 10, -3 }, { 1137, 10, -4 }, { 8758, 10, -4 }, { 2158, 10, -4 }, { 26345, 10, -4 }, { 12464, 10, -4 }, { -667, 10, -4 }, { 13353, 10, -4 }, { 29782, 10, -4 }, { 14709, 10, -4 }, { -26265, 10, -4 }, { -16478, 10, -4 }, { -31504, 10, -4 }, { -3267, 10, -3 }, { -18554, 10, -4 }, { -27189, 10, -4 }, { 3875, 10, -4 }, { -33452, 10, -4 }, { -27619, 10, -4 } }, z { { 7991, 10, -4 }, { -8277, 10, -4 }, { 8278, 10, -4 }, { -4598, 10, -4 }, { 20752, 10, -4 }, { 7641, 10, -4 }, { 3446, 10, -4 }, { -21289, 10, -4 }, { -9954, 10, -4 }, { -3759, 10, -4 }, { -219, 10, -3 }, { -7156, 10, -4 }, { 8635, 10, -4 }, { 445, 10, -4 }, { -20276, 10, -4 }, { 7706, 10, -4 }, { -2374, 10, -4 }, { 19799, 10, -4 }, { -4821, 10, -4 }, { -11612, 10, -4 }, { 5495, 10, -4 }, { -11854, 10, -4 }, { 526, 10, -4 }, { 18386, 10, -4 }, { 9775, 10, -4 }, { -27411, 10, -4 }, { -18882, 10, -4 }, { -25184, 10, -4 }, { -2795, 10, -4 }, { -11725, 10, -4 }, { 17984, 10, -4 }, { 28734, 10, -4 }, { 2202, 10, -3 }, { -3284, 10, -4 }, { -13522, 10, -4 }, { -7359, 10, -4 }, { 29662, 10, -4 }, { 3944, 10, -4 }, { -25951, 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 "0006CE2B00000003" }, { 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 { -301492, 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 { 45738, 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 { "10366900 7 18130213960867040353", "10616163 171 18337107989959873449", "11488393 25 18200330865937915190", "117890 22 18411704304822305937", "12596602 18 15554151675196112481", "12633257 1 18408600344937575121", "12670545 47 18341333297239218311", "13533116 47 17775284950627326705", "13911882 115 18269568276536887360", "14081887 123 18408600357685157531", "14251705 54 18338241577852758209", "14251740 79 17614309678862482310", "14251745 187 18335703870671898443", "15635459 17 18342459201356651447", "17834074 16 18410577275312918101", "1813 80 17531536472676140077", "20397935 3 17678476344140167339", "20603629 256 16773220800500429210", "20645477 70 17987784212146676860", "20693207 138 18338242548510300756", "23557571 272 18334861635948441873", "23559900 14 18262243213818409292", "49207404 50 18343295989898331952", "568465 68 18130502054245708585", "8809292 202 18264775354774387919", "9709674 26 18412821361386614237" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35762, 10, -2 }, { 789, 10, -2 }, { 325, 10, -2 }, { 174, 10, -2 }, { 75, 10, -2 }, { 77, 10, -2 }, { 14, 10, -2 }, { 168, 10, -2 }, { -118, 10, -2 }, { -62, 10, -2 }, { 4, 10, -2 }, { 73, 10, -2 }, { 68, 10, -2 }, { 221, 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 { 655238, 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 { 2278, 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 { 3, 109, 219, 69, 63, 17, 108, 91, 77, 114, 137, 45, 208, 13, 232, 104, 28, 231, 221, 188, 158, 8, 66, 169, 187, 130, 60, 30, 139, 149, 121, 214, 6, 152, 120, 18, 165, 83, 224, 220, 172, 22, 41, 61, 155, 148, 47, 43, 210, 7, 143, 144, 4, 116, 12, 98, 205, 226, 20, 200, 76, 97, 82, 88, 199, 218, 240, 87, 128, 95, 170, 233, 196, 56, 167, 174, 195, 73, 90, 1, 93, 54, 138, 125, 52, 189, 122, 180, 182, 81, 118, 27, 230, 123, 19, 37, 59, 154, 181, 184, 141, 194, 33, 140, 100, 29, 51, 42, 129, 119, 94, 92, 10, 225, 11, 67, 127, 145, 164, 44, 16, 228, 110, 216, 25, 55, 71, 96, 179, 131, 46, 80, 175, 207, 32, 163, 86, 222, 74, 209, 75, 237, 211, 186, 79, 57, 21, 113, 213, 217, 49, 136, 239, 106, 159, 192, 5, 72, 191, 70, 38, 147, 111, 14, 236, 36, 102, 48, 177, 101, 178, 206, 99, 112, 151, 193, 234, 58, 204, 173, 176, 150, 185, 153, 24, 190, 160, 166, 201, 156, 215, 68, 183, 78, 40, 26, 229, 15, 105, 171, 126, 50, 23, 168, 115, 223, 134, 107, 197, 161, 212, 146, 62, 2, 117, 103, 9, 202, 64, 162, 65, 133, 227, 39, 235, 35, 238, 124, 53, 31, 157, 198, 203, 84, 34, 135, 132, 85, 89, 142 } } } } }, 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 { "24", "1 1.51", "10 0.14", "11 0.14", "12 -0.28", "13 -0.29", "14 -0.29", "15 0.14", "16 -0.28", "17 0.42", "18 0.14", "19 0.14", "2 1.51", "24 0.15", "25 0.15", "3 -0.55", "37 0.5", "38 0.5", "39 0.5", "4 -0.54", "5 -0.77", "6 -0.7", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { 8, 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 15 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 16 18 19 hydrophobe", "4 10 11 12 13 hydrophobe", "4 2 7 8 9 anion" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }