PC-Compounds ::= { { id { id cid 71152510 }, 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 { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18 }, aid2 { 15, 38, 15, 19, 39, 19, 6, 7, 9, 20, 8, 21, 22, 11, 23, 24, 10, 25, 26, 13, 14, 12, 27, 28, 15, 29, 30, 19, 31, 32, 16, 33, 17, 34, 18, 35, 18, 36, 37 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 20, 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 }, conformers { { x { { 42255, 10, -4 }, { 42754, 10, -4 }, { -65247, 10, -4 }, { -54025, 10, -4 }, { 8654, 10, -4 }, { -3913, 10, -4 }, { 21134, 10, -4 }, { -16767, 10, -4 }, { 11621, 10, -4 }, { -28965, 10, -4 }, { 26223, 10, -4 }, { -4191, 10, -3 }, { 16328, 10, -4 }, { 963, 10, -3 }, { 37794, 10, -4 }, { 19044, 10, -4 }, { 12347, 10, -4 }, { 17053, 10, -4 }, { -54011, 10, -4 }, { 654, 10, -3 }, { -4992, 10, -4 }, { -2846, 10, -4 }, { 29264, 10, -4 }, { 18834, 10, -4 }, { -18204, 10, -4 }, { -16043, 10, -4 }, { -27412, 10, -4 }, { -29946, 10, -4 }, { 298, 10, -2 }, { 18339, 10, -4 }, { -41038, 10, -4 }, { -43625, 10, -4 }, { 17946, 10, -4 }, { 6104, 10, -4 }, { 22716, 10, -4 }, { 10827, 10, -4 }, { 19176, 10, -4 }, { 49825, 10, -4 }, { -733, 10, -2 } }, y { { -282, 10, -2 }, { -27486, 10, -4 }, { 92, 10, -4 }, { -17904, 10, -4 }, { -1332, 10, -4 }, { -8544, 10, -4 }, { -10471, 10, -4 }, { -411, 10, -4 }, { 1219, 10, -3 }, { -7869, 10, -4 }, { -14366, 10, -4 }, { 81, 10, -4 }, { 22698, 10, -4 }, { 1407, 10, -3 }, { -23971, 10, -4 }, { 35088, 10, -4 }, { 26459, 10, -4 }, { 36969, 10, -4 }, { -7091, 10, -4 }, { 58, 10, -3 }, { -18119, 10, -4 }, { -11038, 10, -4 }, { -5507, 10, -4 }, { -19573, 10, -4 }, { 154, 10, -3 }, { 9313, 10, -4 }, { -10052, 10, -4 }, { -17559, 10, -4 }, { -5586, 10, -4 }, { -19306, 10, -4 }, { 968, 10, -3 }, { 1988, 10, -4 }, { 21365, 10, -4 }, { 607, 10, -3 }, { 43269, 10, -4 }, { 27917, 10, -4 }, { 46612, 10, -4 }, { -34381, 10, -4 }, { -4406, 10, -4 } }, z { { -1487, 10, -3 }, { 7846, 10, -4 }, { 72, 10, -4 }, { -8171, 10, -4 }, { 10176, 10, -4 }, { 4778, 10, -4 }, { 9955, 10, -4 }, { 6832, 10, -4 }, { 3844, 10, -4 }, { 1314, 10, -4 }, { -3913, 10, -4 }, { 3, 10, -1 }, { 11716, 10, -4 }, { -9832, 10, -4 }, { -2778, 10, -4 }, { 5913, 10, -4 }, { -15637, 10, -4 }, { -7764, 10, -4 }, { -248, 10, -3 }, { 20806, 10, -4 }, { 10044, 10, -4 }, { -5835, 10, -4 }, { 15434, 10, -4 }, { 15659, 10, -4 }, { 17527, 10, -4 }, { 1848, 10, -4 }, { -9328, 10, -4 }, { 6369, 10, -4 }, { -9369, 10, -4 }, { -9669, 10, -4 }, { -2213, 10, -4 }, { 13655, 10, -4 }, { 22379, 10, -4 }, { -16263, 10, -4 }, { 12041, 10, -4 }, { -26292, 10, -4 }, { -12286, 10, -4 }, { -14022, 10, -4 }, { -3267, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043DB37E00000001" }, { 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 { 310213, 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 { 35637, 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 { "12616971 3 18202285819203176739", "12617007 42 18408888416904904626", "13009979 54 17987813916472324849", "13533116 47 18340207492433546555", "13590594 115 18191034412993767721", "13899415 180 18264753407328215510", "13955234 65 18267026231233447473", "14170010 4 18410853291222620081", "14178000 15 18413389830140993496", "14178000 29 18342741771471115550", "15806764 133 18041827442588262037", "17539 30 17904203633565605484", "1813 80 18341336578557542790", "18186145 218 17894904157871290651", "18222031 100 18270686363793321194", "20238998 120 18339919317039335736", "20388580 30 18411705365573869430", "20645477 70 18336824299117687275", "21304303 282 16977284974463833540", "23419403 2 17914025669810739880", "23558518 356 17755574189595539194", "23559900 14 18410569613513489435", "283562 15 17973447603345192890", "3057174 1 17832723630945607212", "312423 11 18342470257214251993", "5281201 14 18333725832564257533", "57262259 84 18050291362649827886", "59755656 215 18336547239093310092", "633830 44 18187917418336310779", "7364860 26 18339643450856994128", "7471813 234 18272368659570122673", "77188 2 18341894031327436656", "81228 2 17902811664930112482", "9841814 1 18113886165574808914", "9971528 1 18413102844831635155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36753, 10, -2 }, { 1038, 10, -2 }, { 426, 10, -2 }, { 124, 10, -2 }, { 2258, 10, -2 }, { 226, 10, -2 }, { 19, 10, -2 }, { -812, 10, -2 }, { 189, 10, -2 }, { -759, 10, -2 }, { 94, 10, -2 }, { -89, 10, -2 }, { 25, 10, -2 }, { 8, 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 { 73697, 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 { 2144, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 129, 109, 244, 241, 240, 49, 204, 179, 124, 171, 166, 94, 248, 146, 268, 72, 223, 117, 115, 7, 246, 137, 203, 144, 257, 169, 20, 175, 235, 82, 219, 230, 135, 255, 176, 191, 250, 157, 150, 243, 222, 118, 78, 233, 256, 8, 227, 183, 265, 139, 114, 95, 131, 71, 9, 234, 36, 213, 263, 239, 142, 245, 249, 35, 270, 130, 3, 185, 236, 224, 101, 26, 77, 210, 269, 152, 190, 108, 195, 226, 164, 192, 262, 34, 6, 189, 182, 43, 80, 76, 212, 30, 18, 64, 194, 242, 198, 106, 162, 163, 111, 228, 68, 254, 105, 69, 100, 165, 173, 58, 126, 206, 127, 14, 217, 12, 247, 193, 199, 81, 215, 153, 252, 197, 32, 225, 19, 5, 54, 134, 25, 272, 16, 237, 33, 113, 84, 187, 200, 188, 154, 229, 168, 261, 62, 48, 2, 39, 148, 125, 267, 66, 29, 97, 23, 216, 93, 147, 50, 60, 47, 259, 51, 96, 57, 180, 141, 86, 104, 133, 79, 120, 53, 10, 155, 209, 46, 181, 112, 231, 220, 202, 38, 138, 17, 11, 167, 253, 59, 88, 61, 21, 119, 102, 136, 238, 83, 22, 67, 214, 31, 172, 13, 74, 70, 85, 178, 42, 264, 4, 103, 41, 75, 159, 90, 160, 107, 196, 207, 186, 27, 99, 28, 37, 232, 45, 258, 161, 73, 55, 156, 121, 122, 87, 140, 63, 177, 110, 143, 98, 170, 260, 184, 221, 251, 132, 24, 91, 128, 205, 211, 149, 89, 116, 201, 266, 56, 271, 158, 40, 52, 65, 92, 218, 145, 174, 151, 208, 15, 123, 44 } } } } }, 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 { "22", "1 -0.65", "11 0.06", "12 0.06", "13 -0.15", "14 -0.15", "15 0.66", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.66", "2 -0.57", "3 -0.65", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.5", "39 0.5", "4 -0.57", "5 0.14", "9 -0.14" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 2 15 anion", "3 3 4 19 anion", "6 9 13 14 16 17 18 rings" } } }, count { heavy-atom 19, 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 1 } } }