PC-Compounds ::= { { id { id cid 73040958 }, 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 }, element { 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, 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, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 6, 9, 32, 14, 15, 40, 11, 21, 14, 22, 26, 29, 10, 13, 31, 8, 11, 15, 12, 16, 12, 17, 19, 20, 14, 33, 34, 35, 36, 37, 18, 38, 18, 39, 41, 23, 42, 24, 43, 22, 26, 44, 25, 45, 25, 46, 47, 27, 28, 48, 30, 49, 30, 50, 51 }, order { single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 10, bottom 13, below 31, 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 }, conformers { { x { { -38474, 10, -4 }, { 5362, 10, -4 }, { 12268, 10, -4 }, { 27049, 10, -4 }, { 42599, 10, -4 }, { -31852, 10, -4 }, { -6873, 10, -4 }, { -18457, 10, -4 }, { -34075, 10, -4 }, { -19503, 10, -4 }, { 6496, 10, -4 }, { -22803, 10, -4 }, { -4169, 10, -3 }, { 13871, 10, -4 }, { -7287, 10, -4 }, { -25383, 10, -4 }, { -41001, 10, -4 }, { -36654, 10, -4 }, { -8287, 10, -4 }, { -19339, 10, -4 }, { 25489, 10, -4 }, { 32577, 10, -4 }, { 3094, 10, -4 }, { -7959, 10, -4 }, { 3257, 10, -4 }, { 31989, 10, -4 }, { 27411, 10, -4 }, { 34155, 10, -4 }, { 48904, 10, -4 }, { 45115, 10, -4 }, { -28978, 10, -4 }, { -46368, 10, -4 }, { -17135, 10, -4 }, { -45341, 10, -4 }, { -36983, 10, -4 }, { -50407, 10, -4 }, { -15412, 10, -4 }, { -22136, 10, -4 }, { -49797, 10, -4 }, { 7963, 10, -4 }, { -4204, 10, -3 }, { -8289, 10, -4 }, { -27965, 10, -4 }, { 43243, 10, -4 }, { 11833, 10, -4 }, { -784, 10, -3 }, { 12104, 10, -4 }, { 18909, 10, -4 }, { 3088, 10, -3 }, { 57387, 10, -4 }, { 5052, 10, -3 } }, y { { -10409, 10, -4 }, { 42874, 10, -4 }, { 10558, 10, -4 }, { 32068, 10, -4 }, { -5738, 10, -4 }, { -16729, 10, -4 }, { 26766, 10, -4 }, { 20185, 10, -4 }, { 1754, 10, -4 }, { -24027, 10, -4 }, { 22279, 10, -4 }, { 8155, 10, -4 }, { -25847, 10, -4 }, { 32467, 10, -4 }, { 39512, 10, -4 }, { 25814, 10, -4 }, { 7384, 10, -4 }, { 19413, 10, -4 }, { -24967, 10, -4 }, { -29812, 10, -4 }, { 10007, 10, -4 }, { 20335, 10, -4 }, { -31694, 10, -4 }, { -36538, 10, -4 }, { -37481, 10, -4 }, { -231, 10, -3 }, { -9798, 10, -4 }, { -21563, 10, -4 }, { -17236, 10, -4 }, { -25424, 10, -4 }, { -9247, 10, -4 }, { -14992, 10, -4 }, { 4134, 10, -4 }, { -33858, 10, -4 }, { -30563, 10, -4 }, { -20201, 10, -4 }, { 46552, 10, -4 }, { 3516, 10, -3 }, { 2495, 10, -4 }, { 51659, 10, -4 }, { 23788, 10, -4 }, { -20505, 10, -4 }, { -29434, 10, -4 }, { 1971, 10, -3 }, { -3242, 10, -3 }, { -41081, 10, -4 }, { -42746, 10, -4 }, { -6811, 10, -4 }, { -2771, 10, -3 }, { -19801, 10, -4 }, { -34556, 10, -4 } }, z { { 1492, 10, -4 }, { 10182, 10, -4 }, { -191, 10, -3 }, { 10349, 10, -4 }, { 4604, 10, -4 }, { 12481, 10, -4 }, { 749, 10, -4 }, { -4545, 10, -4 }, { -4132, 10, -4 }, { 7651, 10, -4 }, { 1765, 10, -4 }, { 1021, 10, -4 }, { 19785, 10, -4 }, { 7654, 10, -4 }, { 602, 10, -3 }, { -15265, 10, -4 }, { -14852, 10, -4 }, { -2042, 10, -3 }, { 1589, 10, -3 }, { -5041, 10, -4 }, { 732, 10, -4 }, { 6616, 10, -4 }, { 11438, 10, -4 }, { -9494, 10, -4 }, { -1253, 10, -4 }, { -304, 10, -3 }, { -13762, 10, -4 }, { -16833, 10, -4 }, { 1317, 10, -4 }, { -9199, 10, -4 }, { 19979, 10, -4 }, { -2932, 10, -4 }, { 9355, 10, -4 }, { 13251, 10, -4 }, { 28482, 10, -4 }, { 23279, 10, -4 }, { 7235, 10, -4 }, { -19782, 10, -4 }, { -18963, 10, -4 }, { 14446, 10, -4 }, { -28775, 10, -4 }, { 25799, 10, -4 }, { -11635, 10, -4 }, { 8557, 10, -4 }, { 17846, 10, -4 }, { -19358, 10, -4 }, { -4707, 10, -4 }, { -1981, 10, -3 }, { -25164, 10, -4 }, { 7577, 10, -4 }, { -11409, 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 "045A843E00000001" }, { 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 { 949397, 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 { 55956, 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 { "10675989 125 16893692949141648972", "10721379 63 17036634014240620805", "108634 29 18267306439575107414", "11828532 37 18188213221044872203", "12156800 1 15760422367185585526", "12553582 1 18123748647542767017", "12712778 12 18189038825385602266", "12788726 201 18337408045593185326", "13122387 1 18338238141836794874", "13140716 1 18410865338669266801", "13402501 40 18337674216793844115", "14117953 113 16249132393525227223", "14279260 333 17691125938288866854", "14725015 67 18334289881692151371", "14931854 50 18048313340809641791", "15160629 131 17556290671294897087", "15351339 4 17688015428261633209", "16067689 391 17052475695863725622", "17627616 140 17468758489803263170", "19315092 285 15695709407968989093", "19319366 153 15527185744598465567", "20764821 26 18411702105820331454", "20775438 99 17336418337338426799", "23559900 14 18409720760387997128", "3027735 51 17980199682222354625", "3298306 158 18190163604194866365", "463206 1 17690564087471311432", "508706 21 18187361013353976855", "6433294 58 18338799047644324008", "9709674 26 18338788013636262821" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59248, 10, -2 }, { 823, 10, -2 }, { 635, 10, -2 }, { 161, 10, -2 }, { 412, 10, -2 }, { 118, 10, -2 }, { -21, 10, -2 }, { -305, 10, -2 }, { -184, 10, -2 }, { -65, 10, -2 }, { 168, 10, -2 }, { -1, 10, 0 }, { -38, 10, -2 }, { 324, 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 { 1329111, 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 { 3091, 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, 304, 214, 255, 114, 193, 94, 66, 136, 16, 116, 6, 164, 30, 75, 227, 51, 274, 161, 86, 289, 45, 110, 36, 257, 184, 21, 101, 126, 33, 173, 44, 117, 157, 151, 107, 192, 98, 29, 268, 305, 60, 235, 129, 76, 26, 152, 286, 171, 283, 178, 111, 106, 292, 221, 46, 162, 88, 13, 134, 79, 211, 104, 308, 112, 203, 100, 58, 156, 312, 180, 50, 183, 4, 297, 10, 81, 252, 14, 125, 209, 90, 256, 61, 39, 223, 179, 233, 56, 24, 254, 108, 198, 127, 119, 128, 41, 194, 42, 118, 251, 262, 68, 248, 275, 197, 166, 124, 20, 17, 271, 188, 264, 169, 80, 276, 290, 15, 265, 91, 149, 5, 69, 28, 144, 53, 130, 263, 230, 154, 146, 219, 175, 92, 246, 47, 199, 103, 35, 232, 260, 99, 74, 148, 43, 105, 270, 122, 168, 204, 135, 196, 287, 138, 8, 143, 285, 62, 225, 300, 133, 177, 150, 291, 277, 7, 281, 310, 89, 63, 137, 12, 186, 147, 67, 303, 71, 65, 64, 213, 295, 190, 253, 284, 49, 158, 84, 309, 141, 93, 306, 231, 73, 131, 269, 139, 298, 23, 307, 82, 216, 115, 77, 205, 258, 11, 202, 207, 240, 172, 278, 247, 174, 52, 22, 189, 140, 200, 72, 48, 195, 224, 191, 245, 181, 25, 38, 55, 299, 217, 37, 70, 165, 236, 40, 238, 3, 311, 34, 120, 185, 97, 145, 182, 243, 259, 293, 9, 222, 218, 102, 201, 273, 234, 159, 163, 95, 242, 27, 210, 83, 261, 142, 123, 167, 226, 32, 54, 301, 215, 282, 31, 87, 294, 239, 109, 85, 237, 280, 302, 296, 155, 96, 208, 279, 220, 266, 229, 267, 153, 187, 113, 244, 2, 272, 18, 19, 212, 57, 206, 288, 78, 228, 241, 59, 249, 132, 121, 250, 170, 176, 160 } } } } }, 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 -0.87", "10 -0.14", "11 0.26", "12 -0.15", "14 0.11", "15 -0.3", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.03", "20 -0.15", "21 0.31", "22 0.16", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.31", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.57", "30 -0.15", "32 0.4", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.27", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "6 0.51", "7 -0.05", "8 0.05", "9 0.1" } }, { 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 { 5, 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 { "11", "1 1 cation", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "3 2 4 14 cation", "5 2 7 11 14 15 rings", "6 10 19 20 23 24 25 rings", "6 3 4 11 14 21 22 rings", "6 5 26 27 28 29 30 rings", "6 8 9 12 16 17 18 rings" } } }, count { heavy-atom 30, 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 } } }