PC-Compounds ::= { { id { id cid 67366484 }, 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 }, element { cl, o, o, n, n, n, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 18, 11, 12, 10, 11, 25, 12, 14, 33, 16, 20, 21, 8, 9, 11, 22, 10, 15, 12, 23, 24, 17, 14, 16, 26, 27, 28, 29, 18, 30, 31, 32, 19, 34, 19, 35, 36, 37, 38, 39, 40, 41 }, order { single, double, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 22, 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 }, conformers { { x { { -6488, 10, -4 }, { 41386, 10, -4 }, { -1047, 10, -4 }, { 38441, 10, -4 }, { -12671, 10, -4 }, { -42356, 10, -4 }, { 21396, 10, -4 }, { 1824, 10, -3 }, { 11058, 10, -4 }, { 28638, 10, -4 }, { 34979, 10, -4 }, { -1312, 10, -4 }, { -33313, 10, -4 }, { -25832, 10, -4 }, { 729, 10, -3 }, { -35287, 10, -4 }, { 28585, 10, -4 }, { 6983, 10, -4 }, { 1754, 10, -3 }, { -56781, 10, -4 }, { -39448, 10, -4 }, { 23106, 10, -4 }, { 8312, 10, -4 }, { 15214, 10, -4 }, { 46914, 10, -4 }, { -27846, 10, -4 }, { -43004, 10, -4 }, { -24881, 10, -4 }, { -31377, 10, -4 }, { -805, 10, -4 }, { -40296, 10, -4 }, { -25286, 10, -4 }, { -11871, 10, -4 }, { 36734, 10, -4 }, { 17211, 10, -4 }, { -59261, 10, -4 }, { -60899, 10, -4 }, { -62022, 10, -4 }, { -28738, 10, -4 }, { -44597, 10, -4 }, { -42502, 10, -4 } }, y { { -33171, 10, -4 }, { 21658, 10, -4 }, { 22925, 10, -4 }, { -1632, 10, -4 }, { 23232, 10, -4 }, { -8786, 10, -4 }, { 11073, 10, -4 }, { -3613, 10, -4 }, { 19548, 10, -4 }, { -10558, 10, -4 }, { 11551, 10, -4 }, { 2206, 10, -3 }, { 1275, 10, -3 }, { 25668, 10, -4 }, { -10403, 10, -4 }, { 3412, 10, -4 }, { -24284, 10, -4 }, { -24321, 10, -4 }, { -31197, 10, -4 }, { -6382, 10, -4 }, { -19528, 10, -4 }, { 14369, 10, -4 }, { 14929, 10, -4 }, { 29427, 10, -4 }, { -4434, 10, -4 }, { 7353, 10, -4 }, { 15547, 10, -4 }, { 3176, 10, -3 }, { 31494, 10, -4 }, { -5111, 10, -4 }, { 868, 10, -3 }, { 794, 10, -4 }, { 22414, 10, -4 }, { -29554, 10, -4 }, { -42022, 10, -4 }, { 1093, 10, -4 }, { -3059, 10, -4 }, { -15549, 10, -4 }, { -21847, 10, -4 }, { -28751, 10, -4 }, { -16944, 10, -4 } }, z { { -12609, 10, -4 }, { 6771, 10, -4 }, { -16407, 10, -4 }, { 7475, 10, -4 }, { 3715, 10, -4 }, { 3299, 10, -4 }, { -2952, 10, -4 }, { -2853, 10, -4 }, { 4259, 10, -4 }, { 3292, 10, -4 }, { 4315, 10, -4 }, { -416, 10, -3 }, { -4967, 10, -4 }, { -1732, 10, -4 }, { -7872, 10, -4 }, { 7009, 10, -4 }, { 4757, 10, -4 }, { -6514, 10, -4 }, { -252, 10, -4 }, { 2615, 10, -4 }, { 12812, 10, -4 }, { -13269, 10, -4 }, { 13829, 10, -4 }, { 6617, 10, -4 }, { 1227, 10, -3 }, { -12815, 10, -4 }, { -9252, 10, -4 }, { -10786, 10, -4 }, { 57, 10, -2 }, { -12778, 10, -4 }, { 15236, 10, -4 }, { 10709, 10, -4 }, { 13807, 10, -4 }, { 9584, 10, -4 }, { 754, 10, -4 }, { -4984, 10, -4 }, { 12216, 10, -4 }, { -327, 10, -4 }, { 12879, 10, -4 }, { 9896, 10, -4 }, { 23016, 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 "0403EE5400000001" }, { 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 { 435035, 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 { 3561, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18339082588342048493", "1100329 8 18052536874579306648", "117890 22 18194126213714924149", "12553582 1 18191612837972182313", "12596602 18 16988566857376112209", "12633257 1 17834679301200972299", "13140716 1 17979350090398949816", "13402501 40 18408324406532372339", "14223421 5 18265894657458522101", "14251705 54 18409736127648327451", "14787075 74 17845366824553317009", "14790565 3 17831586748807803996", "14863182 85 18336280014543352468", "14866123 147 18268415993152724578", "15352361 1 18335422366057599995", "19591789 44 18340488876994378622", "20261772 1 18270962448316608319", "20681677 274 18119524345390920354", "21197605 99 18122632923015322619", "21673915 165 18411982481306513337", "21857420 4 13630888354426401345", "22113638 7 18195528331901294767", "221490 88 18267305322656321550", "23559900 14 18123462778693121625", "350125 39 18410855465341046448", "3797600 57 17418377982312995056", "463206 1 18268428126345671279", "474229 33 18338234976609668400", "6438718 38 17487612155055363158", "9709674 26 18051972524423848797" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40736, 10, -2 }, { 861, 10, -2 }, { 42, 10, -1 }, { 106, 10, -2 }, { 895, 10, -2 }, { 127, 10, -2 }, { -15, 10, -2 }, { 58, 10, -2 }, { 304, 10, -2 }, { -71, 10, -2 }, { -72, 10, -2 }, { 24, 10, -2 }, { 2, 10, -1 }, { 82, 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 { 835602, 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 { 2381, 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, 32, 114, 49, 97, 107, 168, 157, 167, 272, 214, 67, 46, 247, 70, 237, 302, 295, 203, 87, 223, 30, 190, 149, 235, 250, 146, 202, 200, 193, 11, 109, 83, 263, 180, 33, 153, 115, 10, 88, 17, 277, 165, 232, 308, 6, 294, 64, 144, 150, 274, 133, 129, 231, 215, 187, 251, 43, 183, 90, 21, 259, 297, 68, 204, 18, 118, 285, 198, 105, 227, 37, 191, 134, 226, 45, 103, 98, 301, 5, 278, 72, 287, 291, 23, 219, 222, 273, 179, 248, 224, 151, 47, 13, 196, 236, 225, 19, 154, 208, 26, 137, 155, 229, 184, 275, 95, 163, 293, 36, 209, 182, 239, 111, 22, 4, 12, 185, 189, 57, 280, 110, 85, 289, 94, 169, 3, 65, 292, 119, 276, 140, 132, 211, 112, 166, 42, 303, 162, 164, 304, 174, 145, 89, 194, 124, 148, 284, 76, 241, 207, 220, 126, 271, 69, 141, 39, 152, 79, 255, 147, 306, 20, 186, 96, 102, 252, 138, 171, 62, 197, 50, 156, 25, 172, 201, 38, 113, 253, 123, 246, 206, 44, 221, 28, 205, 104, 82, 245, 286, 52, 71, 55, 101, 158, 54, 290, 216, 212, 173, 299, 53, 117, 136, 261, 234, 267, 254, 29, 58, 77, 61, 288, 298, 24, 125, 9, 99, 127, 244, 262, 122, 210, 27, 160, 84, 100, 176, 78, 300, 7, 108, 40, 268, 63, 217, 228, 81, 269, 86, 131, 56, 60, 130, 260, 218, 199, 243, 92, 41, 80, 240, 75, 181, 305, 258, 93, 296, 161, 283, 73, 175, 159, 192, 139, 170, 121, 257, 195, 66, 264, 230, 2, 116, 279, 177, 48, 106, 59, 34, 178, 265, 249, 8, 256, 74, 233, 282, 31, 143, 242, 266, 281, 238, 14, 188, 120, 270, 128, 35, 91, 135, 15, 16, 142, 307, 213, 51 } } } } }, 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 { "25", "1 -0.18", "10 0.12", "11 0.57", "12 0.57", "14 0.3", "15 -0.15", "16 0.27", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.57", "20 0.27", "21 0.27", "25 0.37", "3 -0.57", "30 0.15", "33 0.37", "34 0.15", "35 0.15", "4 -0.55", "5 -0.73", "6 -0.81", "7 0.2", "8 -0.14", "9 0.06" } }, { 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 { 74, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 cation", "5 4 7 8 10 11 rings", "6 8 10 15 17 18 19 rings" } } }, count { heavy-atom 21, 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 } } }