PC-Compounds ::= { { id { id cid 71069715 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 8, 25, 11, 18, 10, 13, 31, 11, 13, 16, 21, 9, 11, 13, 10, 22, 23, 12, 14, 15, 16, 24, 17, 26, 19, 19, 29, 20, 27, 28, 30, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 11, below 13, 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 }, conformers { { x { { 24346, 10, -4 }, { 21206, 10, -4 }, { 884, 10, -4 }, { 27703, 10, -4 }, { 27382, 10, -4 }, { 36986, 10, -4 }, { -43945, 10, -4 }, { 20749, 10, -4 }, { 5699, 10, -4 }, { -2977, 10, -4 }, { 23572, 10, -4 }, { -16667, 10, -4 }, { 29327, 10, -4 }, { -23967, 10, -4 }, { -22221, 10, -4 }, { -36818, 10, -4 }, { -35071, 10, -4 }, { 23456, 10, -4 }, { -42371, 10, -4 }, { 20392, 10, -4 }, { -37665, 10, -4 }, { 3496, 10, -4 }, { 2787, 10, -4 }, { -19376, 10, -4 }, { 21067, 10, -4 }, { -1666, 10, -3 }, { 16912, 10, -4 }, { 33916, 10, -4 }, { -3939, 10, -3 }, { -52376, 10, -4 }, { 33308, 10, -4 }, { 26727, 10, -4 }, { 1001, 10, -3 }, { 2201, 10, -3 }, { -28669, 10, -4 }, { -35703, 10, -4 }, { -44731, 10, -4 } }, y { { 11215, 10, -4 }, { -11499, 10, -4 }, { -1592, 10, -4 }, { 13669, 10, -4 }, { -14237, 10, -4 }, { 25182, 10, -4 }, { 11226, 10, -4 }, { 7782, 10, -4 }, { 10569, 10, -4 }, { 1931, 10, -4 }, { -7171, 10, -4 }, { -1898, 10, -4 }, { 16472, 10, -4 }, { 6565, 10, -4 }, { -13956, 10, -4 }, { 2971, 10, -4 }, { -17551, 10, -4 }, { -25435, 10, -4 }, { -9087, 10, -4 }, { -28555, 10, -4 }, { 23398, 10, -4 }, { 21044, 10, -4 }, { 8807, 10, -4 }, { 1593, 10, -3 }, { 20185, 10, -4 }, { -20696, 10, -4 }, { -31331, 10, -4 }, { -27863, 10, -4 }, { -26944, 10, -4 }, { -11942, 10, -4 }, { 19376, 10, -4 }, { -22588, 10, -4 }, { -26007, 10, -4 }, { -39155, 10, -4 }, { 21525, 10, -4 }, { 29928, 10, -4 }, { 2869, 10, -3 } }, z { { -17964, 10, -4 }, { 9379, 10, -4 }, { -233, 10, -2 }, { 17741, 10, -4 }, { -12608, 10, -4 }, { 616, 10, -4 }, { 12714, 10, -4 }, { -4566, 10, -4 }, { -3075, 10, -4 }, { -12167, 10, -4 }, { -3349, 10, -4 }, { -7838, 10, -4 }, { 4568, 10, -4 }, { 51, 10, -3 }, { -12123, 10, -4 }, { 4573, 10, -4 }, { -8059, 10, -4 }, { 11724, 10, -4 }, { 287, 10, -4 }, { 26217, 10, -4 }, { 1672, 10, -3 }, { -5475, 10, -4 }, { 7348, 10, -4 }, { 3454, 10, -4 }, { -19803, 10, -4 }, { -18587, 10, -4 }, { 5206, 10, -4 }, { 9544, 10, -4 }, { -11384, 10, -4 }, { 3419, 10, -4 }, { 23419, 10, -4 }, { 32863, 10, -4 }, { 28591, 10, -4 }, { 28365, 10, -4 }, { 22682, 10, -4 }, { 8148, 10, -4 }, { 23199, 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 "043C701300000001" }, { 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 { 53225, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4576, 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 { "10064457 181 18042143061996059714", "10366900 7 18056191616800970545", "10382601 240 18407759235880418176", "10608611 8 17561095708701299253", "11578080 2 18042667460386647869", "11725454 13 15839561628377254201", "12363563 72 15502363535161501309", "12553582 1 18044367228138238554", "12633257 1 18198903600506835249", "12670546 56 18412544306337114725", "12892183 10 18260563216487304369", "13032168 30 17831289871809214359", "13533116 47 18186805747561116051", "13583140 156 18261403239055086321", "13965767 371 18268162958969744177", "14178342 30 18041565870036553731", "14289901 80 18271249438321405881", "14787075 74 17547001292182366903", "14844126 61 16598956831339246650", "14957384 54 18130508526872056681", "15375462 189 18115306657531505274", "15664445 248 12469798294342837295", "18981168 100 13181595866686625398", "19078846 21 18197778808358663682", "201361 129 18341049704870153448", "20510252 161 17560813177357409571", "20603629 256 18188477008886672706", "21421861 104 18335981948509047152", "21427221 339 18267589000956575691", "21864079 5 17060051588170229865", "2255824 54 18186807989017073238", "23493267 7 17846787342088945845", "23559900 14 17273990038302385503", "458136 41 18040719195002124108", "474 4 18190743239590434380", "5104073 3 18130798866903924819", "7097593 13 18267018349915945259", "7615 1 18058991939762484415" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39108, 10, -2 }, { 803, 10, -2 }, { 277, 10, -2 }, { 202, 10, -2 }, { 537, 10, -2 }, { 87, 10, -2 }, { 39, 10, -2 }, { -128, 10, -2 }, { 259, 10, -2 }, { -203, 10, -2 }, { 172, 10, -2 }, { -43, 10, -2 }, { 46, 10, -2 }, { -234, 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 { 81045, 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 { 2217, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 107, 74, 18, 164, 130, 187, 79, 168, 101, 67, 53, 64, 173, 27, 38, 188, 175, 94, 77, 120, 106, 174, 180, 8, 131, 60, 35, 90, 189, 140, 108, 70, 165, 47, 84, 163, 75, 149, 161, 95, 141, 45, 62, 110, 89, 88, 5, 146, 40, 87, 14, 184, 158, 81, 109, 135, 7, 167, 100, 117, 82, 172, 171, 132, 98, 115, 121, 157, 112, 69, 119, 153, 143, 114, 19, 99, 39, 72, 61, 147, 59, 185, 138, 37, 136, 54, 43, 169, 155, 166, 128, 127, 159, 41, 186, 16, 25, 126, 160, 181, 122, 24, 93, 50, 56, 26, 125, 52, 13, 85, 183, 137, 129, 29, 28, 144, 63, 151, 44, 57, 177, 91, 139, 152, 156, 178, 3, 73, 118, 97, 133, 111, 31, 105, 15, 176, 6, 58, 116, 46, 66, 154, 102, 182, 179, 20, 10, 32, 36, 96, 30, 51, 2, 145, 192, 55, 170, 22, 42, 12, 33, 34, 190, 148, 49, 71, 76, 104, 150, 113, 86, 17, 142, 162, 134, 103, 65, 124, 48, 4, 78, 80, 11, 191, 68, 21, 23, 123, 83, 92, 9 } } } } }, 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 { "26", "1 -0.68", "10 0.42", "11 0.66", "12 0.09", "13 0.66", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 0.28", "19 -0.15", "2 -0.43", "21 0.28", "24 0.15", "25 0.4", "26 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.5", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.36", "8 0.4", "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 { 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 1 acceptor", "1 1 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 4 6 13 anion", "6 12 14 15 16 17 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 2 } } }