PC-Compounds ::= { { id { id cid 46903099 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { s, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 38, 39 }, aid2 { 2, 3, 6, 13, 14, 30, 39, 11, 16, 14, 15, 19, 10, 21, 10, 24, 29, 12, 14, 40, 17, 18, 41, 15, 42, 43, 44, 45, 20, 46, 47, 48, 49, 50, 51, 52, 53, 21, 54, 55, 22, 23, 24, 25, 56, 26, 57, 58, 27, 59, 27, 60, 28, 31, 32, 30, 61, 62, 36, 33, 63, 34, 64, 35, 65, 35, 66, 38, 37, 67, 39, 68, 69, 70, 71, 72 }, order { double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 12, bottom 14, below 40, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -13812, 10, -4 }, { -4236, 10, -4 }, { -15417, 10, -4 }, { -32143, 10, -4 }, { -8146, 10, -4 }, { -10972, 10, -4 }, { -40601, 10, -4 }, { -51854, 10, -4 }, { -38728, 10, -4 }, { -46629, 10, -4 }, { -19926, 10, -4 }, { -11735, 10, -4 }, { -29796, 10, -4 }, { -31397, 10, -4 }, { -40586, 10, -4 }, { -662, 10, -3 }, { -185, 10, -4 }, { -20618, 10, -4 }, { -51124, 10, -4 }, { 8311, 10, -4 }, { -4708, 10, -3 }, { 16322, 10, -4 }, { 14156, 10, -4 }, { -38673, 10, -4 }, { 30177, 10, -4 }, { 28013, 10, -4 }, { 36024, 10, -4 }, { 504, 10, -2 }, { -316, 10, -2 }, { -16982, 10, -4 }, { 58698, 10, -4 }, { 5596, 10, -3 }, { 72553, 10, -4 }, { 69815, 10, -4 }, { 78112, 10, -4 }, { -10341, 10, -4 }, { 3461, 10, -4 }, { 92926, 10, -4 }, { 4271, 10, -4 }, { -24144, 10, -4 }, { -7541, 10, -4 }, { -32446, 10, -4 }, { -2859, 10, -3 }, { -39653, 10, -4 }, { -50363, 10, -4 }, { -9788, 10, -4 }, { -11563, 10, -4 }, { -3939, 10, -4 }, { 6009, 10, -4 }, { 639, 10, -3 }, { -2613, 10, -3 }, { -27849, 10, -4 }, { -14489, 10, -4 }, { -53474, 10, -4 }, { -60317, 10, -4 }, { 12026, 10, -4 }, { 806, 10, -3 }, { -32936, 10, -4 }, { 3598, 10, -3 }, { 32126, 10, -4 }, { -32789, 10, -4 }, { -36415, 10, -4 }, { 54832, 10, -4 }, { 499, 10, -2 }, { 7892, 10, -3 }, { 74032, 10, -4 }, { -14854, 10, -4 }, { 1178, 10, -3 }, { 96831, 10, -4 }, { 95767, 10, -4 }, { 97764, 10, -4 }, { 12495, 10, -4 } }, y { { 19736, 10, -4 }, { 11013, 10, -4 }, { 33422, 10, -4 }, { 17037, 10, -4 }, { -41443, 10, -4 }, { 19651, 10, -4 }, { 15051, 10, -4 }, { -16095, 10, -4 }, { -28257, 10, -4 }, { -28262, 10, -4 }, { 28108, 10, -4 }, { 34683, 10, -4 }, { 11782, 10, -4 }, { 19663, 10, -4 }, { 18898, 10, -4 }, { 6746, 10, -4 }, { 42723, 10, -4 }, { 43588, 10, -4 }, { 5841, 10, -4 }, { 5056, 10, -4 }, { -8538, 10, -4 }, { 12026, 10, -4 }, { -348, 10, -3 }, { -16121, 10, -4 }, { 10459, 10, -4 }, { -5046, 10, -4 }, { 1924, 10, -4 }, { 296, 10, -4 }, { -40147, 10, -4 }, { -39851, 10, -4 }, { 10807, 10, -4 }, { -11782, 10, -4 }, { 924, 10, -3 }, { -1335, 10, -3 }, { -284, 10, -3 }, { -38257, 10, -4 }, { -38907, 10, -4 }, { -4517, 10, -4 }, { -40856, 10, -4 }, { 36241, 10, -4 }, { 27073, 10, -4 }, { 12027, 10, -4 }, { 1309, 10, -4 }, { 29775, 10, -4 }, { 16395, 10, -4 }, { 5866, 10, -4 }, { -1628, 10, -4 }, { 51092, 10, -4 }, { 46943, 10, -4 }, { 3683, 10, -3 }, { 50828, 10, -4 }, { 38072, 10, -4 }, { 49305, 10, -4 }, { 7527, 10, -4 }, { 7957, 10, -4 }, { 18401, 10, -4 }, { -9014, 10, -4 }, { -14034, 10, -4 }, { 15795, 10, -4 }, { -11585, 10, -4 }, { -41226, 10, -4 }, { -48784, 10, -4 }, { 20489, 10, -4 }, { -20341, 10, -4 }, { 17526, 10, -4 }, { -22822, 10, -4 }, { -36795, 10, -4 }, { -3806, 10, -3 }, { -1503, 10, -4 }, { -14931, 10, -4 }, { 1545, 10, -4 }, { -41959, 10, -4 } }, z { { 21434, 10, -4 }, { 27974, 10, -4 }, { 25988, 10, -4 }, { -21377, 10, -4 }, { -14329, 10, -4 }, { 4488, 10, -4 }, { 124, 10, -4 }, { 8024, 10, -4 }, { -3916, 10, -4 }, { 6943, 10, -4 }, { -4007, 10, -4 }, { -1511, 10, -3 }, { 22329, 10, -4 }, { -9341, 10, -4 }, { 14293, 10, -4 }, { -1537, 10, -4 }, { -9198, 10, -4 }, { -23762, 10, -4 }, { -3997, 10, -4 }, { -1204, 10, -4 }, { -2322, 10, -4 }, { -10251, 10, -4 }, { 8152, 10, -4 }, { -10076, 10, -4 }, { -9939, 10, -4 }, { 8462, 10, -4 }, { -583, 10, -4 }, { -263, 10, -4 }, { -784, 10, -3 }, { -4127, 10, -4 }, { -4169, 10, -4 }, { 3956, 10, -4 }, { -3857, 10, -4 }, { 4267, 10, -4 }, { 36, 10, -3 }, { 7814, 10, -4 }, { 4751, 10, -4 }, { 691, 10, -4 }, { -8843, 10, -4 }, { 1997, 10, -4 }, { -21775, 10, -4 }, { 32962, 10, -4 }, { 19436, 10, -4 }, { 15007, 10, -4 }, { 18567, 10, -4 }, { -11989, 10, -4 }, { 3529, 10, -4 }, { -3197, 10, -4 }, { -17191, 10, -4 }, { -2776, 10, -4 }, { -17656, 10, -4 }, { -29798, 10, -4 }, { -30831, 10, -4 }, { -14575, 10, -4 }, { 1575, 10, -4 }, { -17881, 10, -4 }, { 15238, 10, -4 }, { -18995, 10, -4 }, { -17418, 10, -4 }, { 16103, 10, -4 }, { -18682, 10, -4 }, { -3114, 10, -4 }, { -7228, 10, -4 }, { 6798, 10, -4 }, { -6843, 10, -4 }, { 7524, 10, -4 }, { 17523, 10, -4 }, { 11592, 10, -4 }, { 10461, 10, -4 }, { -1165, 10, -4 }, { -7044, 10, -4 }, { -15758, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBAF3B00000001" }, { 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 { 885857, 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 { 50768, 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 { "10032420 55 17630591345756484488", "10462674 296 17908693278808335054", "10815517 723 18335420188467294966", "11434127 23 17917429766252556268", "12104220 1 18273496754469004144", "12522641 33 18046332051976695645", "13761468 95 18260816086248971431", "14068700 675 18271527623031258667", "14117953 113 18409164407704036831", "14725015 67 18198340870082822119", "14856354 85 16845286159570788364", "15021287 119 17458064893646873470", "15264996 142 18115606931833148954", "15276724 80 18338796853316852334", "15297060 5 18131074809868040331", "15439362 3 17542775413598811684", "15461852 350 18333737901886648076", "15890870 6 18409725175952072271", "17686467 74 18336826502911073160", "19309040 13 12362893534620201135", "19311894 1 18119806065287314242", "19958102 18 18340488872536245070", "21796203 349 17900013635328303657", "23191077 185 18186512191168572640", "354706 35 18047165507211414551", "469060 322 18335717056659366539", "5080951 261 18270382950439589190", "56638632 33 18053947526702001633", "70634741 139 18339642351946590420", "7226269 152 18201721785968716874" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75807, 10, -2 }, { 1609, 10, -2 }, { 613, 10, -2 }, { 185, 10, -2 }, { 4226, 10, -2 }, { 353, 10, -2 }, { -81, 10, -2 }, { 283, 10, -2 }, { -14, 10, -2 }, { -795, 10, -2 }, { 232, 10, -2 }, { -209, 10, -2 }, { -174, 10, -2 }, { -65, 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 { 1619666, 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 { 4226, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 52, 154, 222, 123, 215, 196, 68, 209, 190, 80, 125, 166, 64, 264, 199, 142, 159, 76, 127, 192, 115, 42, 41, 211, 74, 61, 253, 73, 169, 38, 255, 104, 82, 152, 103, 91, 137, 144, 229, 191, 134, 164, 250, 92, 172, 220, 116, 200, 18, 221, 147, 185, 81, 133, 16, 261, 153, 2, 141, 55, 259, 25, 247, 20, 174, 85, 146, 136, 98, 53, 258, 231, 223, 86, 195, 149, 238, 187, 236, 54, 184, 26, 9, 117, 140, 214, 35, 135, 119, 33, 90, 182, 212, 216, 181, 67, 160, 210, 6, 173, 243, 203, 128, 235, 178, 252, 132, 51, 241, 95, 262, 226, 131, 31, 254, 66, 242, 118, 139, 23, 8, 69, 263, 194, 72, 240, 228, 188, 94, 113, 198, 233, 49, 59, 65, 197, 84, 217, 27, 180, 22, 24, 124, 14, 245, 204, 71, 15, 106, 171, 260, 62, 161, 207, 179, 206, 129, 13, 63, 163, 101, 227, 3, 213, 112, 249, 4, 114, 186, 177, 158, 201, 100, 202, 256, 232, 138, 189, 120, 40, 145, 162, 77, 130, 246, 34, 167, 97, 99, 93, 143, 237, 11, 30, 50, 45, 225, 43, 219, 79, 156, 56, 183, 7, 218, 224, 107, 170, 168, 39, 21, 251, 175, 126, 248, 29, 70, 157, 111, 105, 165, 75, 28, 230, 193, 109, 78, 47, 148, 176, 44, 60, 19, 36, 257, 88, 58, 244, 121, 10, 208, 155, 150, 151, 205, 37, 89, 5, 87, 108, 102, 83, 110, 12, 48, 234, 46, 57, 96, 122, 239, 17 } } } } }, 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 { "46", "1 1.33", "10 -0.42", "11 0.42", "13 0.11", "14 0.57", "15 0.3", "16 0.5", "19 0.48", "2 -0.65", "20 -0.14", "21 0.05", "22 -0.15", "23 -0.15", "24 -0.3", "25 -0.15", "26 -0.15", "29 0.44", "3 -0.65", "30 -0.04", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.14", "36 -0.15", "37 -0.15", "38 0.14", "39 -0.01", "4 -0.57", "5 -0.28", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.85", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.66", "72 0.15", "8 -0.23", "9 0.31" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 12 17 18 hydrophobe", "5 5 30 36 37 39 rings", "5 8 9 10 21 24 rings", "6 20 22 23 25 26 27 rings", "6 28 31 32 33 34 35 rings", "7 1 6 7 11 13 14 15 rings" } } }, count { heavy-atom 39, 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 2 } } }