PC-Compounds ::= { { id { id cid 70030521 }, 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, 73, 74, 75 }, element { cl, o, o, o, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 36, 37, 37, 38, 39, 39, 39, 40, 40 }, aid2 { 35, 17, 20, 21, 22, 28, 69, 32, 39, 28, 36, 40, 12, 15, 21, 18, 22, 23, 12, 13, 28, 41, 42, 43, 14, 44, 45, 15, 46, 47, 48, 49, 18, 25, 26, 27, 19, 22, 50, 51, 52, 21, 53, 54, 24, 29, 55, 24, 30, 31, 56, 57, 58, 59, 60, 61, 62, 63, 64, 32, 34, 33, 65, 35, 66, 36, 35, 68, 37, 67, 38, 38, 70, 71, 40, 72, 73, 74, 75 }, order { single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 28, below 41, parity any, type tetrahedral }, tetrahedral { center 17, above 2, top 19, bottom 22, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 29, bottom 24, below 55, parity counterclockwise, 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, 73, 74, 75 }, conformers { { x { { 39096, 10, -4 }, { -4219, 10, -4 }, { -25249, 10, -4 }, { -4418, 10, -4 }, { -61335, 10, -4 }, { 29998, 10, -4 }, { -4298, 10, -3 }, { 33821, 10, -4 }, { -4478, 10, -3 }, { 133, 10, -2 }, { -61595, 10, -4 }, { -51868, 10, -4 }, { -70683, 10, -4 }, { -62752, 10, -4 }, { -53453, 10, -4 }, { 30678, 10, -4 }, { -7817, 10, -4 }, { 20369, 10, -4 }, { -2267, 10, -3 }, { 9794, 10, -4 }, { -3094, 10, -3 }, { 453, 10, -4 }, { 19786, 10, -4 }, { 17754, 10, -4 }, { 41426, 10, -4 }, { 24012, 10, -4 }, { 37477, 10, -4 }, { -54085, 10, -4 }, { 11842, 10, -4 }, { 28403, 10, -4 }, { 23678, 10, -4 }, { 22026, 10, -4 }, { 34368, 10, -4 }, { 3262, 10, -4 }, { 3189, 10, -3 }, { 2381, 10, -3 }, { 4874, 10, -4 }, { 15141, 10, -4 }, { 37632, 10, -4 }, { 43951, 10, -4 }, { -67777, 10, -4 }, { -57415, 10, -4 }, { -44958, 10, -4 }, { -7659, 10, -3 }, { -77805, 10, -4 }, { -56873, 10, -4 }, { -69663, 10, -4 }, { -47535, 10, -4 }, { -59237, 10, -4 }, { -637, 10, -3 }, { 24818, 10, -4 }, { 12866, 10, -4 }, { -25554, 10, -4 }, { -24812, 10, -4 }, { 12978, 10, -4 }, { 45952, 10, -4 }, { 49608, 10, -4 }, { 37754, 10, -4 }, { 15977, 10, -4 }, { 3129, 10, -3 }, { 19848, 10, -4 }, { 44928, 10, -4 }, { 30123, 10, -4 }, { 4257, 10, -3 }, { 30316, 10, -4 }, { 22114, 10, -4 }, { -4714, 10, -4 }, { 40777, 10, -4 }, { -56603, 10, -4 }, { -1826, 10, -4 }, { 16383, 10, -4 }, { 31035, 10, -4 }, { 45371, 10, -4 }, { 50209, 10, -4 }, { 50214, 10, -4 } }, y { { -2566, 10, -4 }, { -1133, 10, -4 }, { 4255, 10, -4 }, { 26689, 10, -4 }, { -12896, 10, -4 }, { -16709, 10, -4 }, { -12072, 10, -4 }, { -45256, 10, -4 }, { 821, 10, -3 }, { 2506, 10, -3 }, { 2903, 10, -4 }, { 13303, 10, -4 }, { -2912, 10, -4 }, { -7633, 10, -4 }, { 331, 10, -3 }, { 32308, 10, -4 }, { 12513, 10, -4 }, { 36334, 10, -4 }, { 13382, 10, -4 }, { -3852, 10, -4 }, { 8202, 10, -4 }, { 21879, 10, -4 }, { 18057, 10, -4 }, { 4172, 10, -4 }, { 23501, 10, -4 }, { 24239, 10, -4 }, { 44751, 10, -4 }, { -8037, 10, -4 }, { -18935, 10, -4 }, { 25049, 10, -4 }, { -1952, 10, -4 }, { -2495, 10, -3 }, { 18698, 10, -4 }, { -26814, 10, -4 }, { 5251, 10, -4 }, { -38797, 10, -4 }, { -4067, 10, -3 }, { -46681, 10, -4 }, { -24008, 10, -4 }, { -36195, 10, -4 }, { 7982, 10, -4 }, { 22183, 10, -4 }, { 16589, 10, -4 }, { -11267, 10, -4 }, { 4807, 10, -4 }, { -16503, 10, -4 }, { -10642, 10, -4 }, { -507, 10, -4 }, { 11857, 10, -4 }, { 15891, 10, -4 }, { 42935, 10, -4 }, { 42746, 10, -4 }, { 23815, 10, -4 }, { 7465, 10, -4 }, { -628, 10, -4 }, { 28412, 10, -4 }, { 21645, 10, -4 }, { 13602, 10, -4 }, { 29979, 10, -4 }, { 21762, 10, -4 }, { 14767, 10, -4 }, { 42012, 10, -4 }, { 5131, 10, -3 }, { 50559, 10, -4 }, { 35682, 10, -4 }, { -12516, 10, -4 }, { -22391, 10, -4 }, { 24446, 10, -4 }, { -20066, 10, -4 }, { -46781, 10, -4 }, { -57469, 10, -4 }, { -26786, 10, -4 }, { -17306, 10, -4 }, { -33443, 10, -4 }, { -41501, 10, -4 } }, z { { -44434, 10, -4 }, { -1403, 10, -4 }, { -20713, 10, -4 }, { 16778, 10, -4 }, { 26148, 10, -4 }, { 13898, 10, -4 }, { 12657, 10, -4 }, { 12647, 10, -4 }, { -8764, 10, -4 }, { 1767, 10, -4 }, { 8714, 10, -4 }, { 3065, 10, -4 }, { -2166, 10, -4 }, { -14367, 10, -4 }, { -19483, 10, -4 }, { 18609, 10, -4 }, { -2418, 10, -4 }, { 7831, 10, -4 }, { 992, 10, -4 }, { -782, 10, -4 }, { -10503, 10, -4 }, { 6517, 10, -4 }, { -8988, 10, -4 }, { -11027, 10, -4 }, { 11971, 10, -4 }, { 2988, 10, -3 }, { 24565, 10, -4 }, { 15778, 10, -4 }, { -1008, 10, -4 }, { -17643, 10, -4 }, { -22229, 10, -4 }, { 639, 10, -3 }, { -28524, 10, -4 }, { -8686, 10, -4 }, { -30898, 10, -4 }, { 5872, 10, -4 }, { -8988, 10, -4 }, { -17, 10, -2 }, { 2354, 10, -3 }, { 17102, 10, -4 }, { 16236, 10, -4 }, { -21, 10, -3 }, { 10856, 10, -4 }, { 1772, 10, -4 }, { -5347, 10, -4 }, { -11714, 10, -4 }, { -22319, 10, -4 }, { -27862, 10, -4 }, { -23188, 10, -4 }, { -12765, 10, -4 }, { 356, 10, -4 }, { 12667, 10, -4 }, { 2717, 10, -4 }, { 9954, 10, -4 }, { 921, 10, -3 }, { 3301, 10, -4 }, { 19051, 10, -4 }, { 916, 10, -3 }, { 34619, 10, -4 }, { 37699, 10, -4 }, { 26331, 10, -4 }, { 32116, 10, -4 }, { 29355, 10, -4 }, { 16793, 10, -4 }, { -16747, 10, -4 }, { -24236, 10, -4 }, { -14597, 10, -4 }, { -35161, 10, -4 }, { 30883, 10, -4 }, { -14967, 10, -4 }, { -2067, 10, -4 }, { 31853, 10, -4 }, { 27411, 10, -4 }, { 8522, 10, -4 }, { 2434, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042C94B900000001" }, { 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 { 1317586, 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 { 71165, 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 { "10074138 170 17405118103968234745", "10169797 241 18342750623730639019", "10305334 12 17911213312735770448", "11488393 25 18187093831948974651", "11763715 3 17839752465321816482", "12422481 6 17823118176921375513", "131258 43 18052273799754488062", "13165054 342 17902792204528876040", "133893 2 16884459397226602526", "14004853 49 17899695953529679128", "14028597 1 17846774135096725392", "14955137 171 18268144262823981078", "15001296 14 17346328132797433893", "15927050 60 18053928817834814762", "19319366 153 18337678610640373271", "19611394 137 18262791853247678442", "20775438 99 17631168761185645631", "21716022 299 17975158473265173270", "21796203 349 18198640855819894427", "23559900 14 17749665191385924423", "376196 1 17343211128601360248", "44280117 145 17119747081584890502", "44802255 64 16448746278028496022", "57527452 28 18186804652581481262", "6669772 16 18270673307440628116", "6673363 416 17983300319116949262", "6679774 75 17968931015921141242", "9896288 288 16826424325881897864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 774, 10, 0 }, { 1288, 10, -2 }, { 59, 10, -1 }, { 34, 10, -1 }, { 3095, 10, -2 }, { 38, 10, -1 }, { -217, 10, -2 }, { 14, 10, -2 }, { 145, 10, -2 }, { -1034, 10, -2 }, { 411, 10, -2 }, { -433, 10, -2 }, { -91, 10, -2 }, { 17, 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 { 1658962, 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 { 426, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 132, 98, 39, 138, 102, 65, 137, 61, 45, 21, 126, 37, 139, 115, 58, 32, 108, 18, 122, 96, 41, 119, 34, 43, 131, 103, 135, 134, 70, 111, 109, 128, 125, 5, 107, 35, 75, 88, 113, 47, 67, 104, 80, 77, 114, 124, 68, 130, 81, 31, 83, 38, 87, 117, 74, 97, 10, 94, 27, 127, 23, 99, 106, 15, 51, 93, 30, 123, 136, 44, 116, 85, 40, 133, 105, 73, 112, 54, 57, 24, 140, 20, 60, 62, 56, 12, 69, 141, 86, 90, 110, 71, 55, 120, 121, 82, 100, 49, 53, 9, 33, 118, 28, 91, 16, 66, 7, 42, 6, 92, 25, 78, 14, 29, 52, 84, 22, 129, 48, 50, 89, 11, 101, 19, 79, 72, 63, 95, 8, 36, 59, 13, 46, 64, 17, 26, 76, 3, 4, 2 } } } } }, 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 { "41", "1 -0.18", "10 -0.48", "11 0.06", "12 0.3", "15 0.3", "17 0.34", "18 0.3", "19 0.06", "2 -0.56", "20 0.57", "21 0.57", "22 0.57", "23 0.12", "24 -0.14", "28 0.66", "29 -0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 -0.15", "34 -0.15", "35 0.18", "36 0.08", "37 -0.15", "38 -0.15", "39 0.28", "4 -0.57", "40 0.28", "5 -0.65", "6 -0.36", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.5", "7 -0.57", "70 0.15", "71 0.15", "8 -0.36", "9 -0.66" } }, { 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 { 98, 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 { "14", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 5 7 28 anion", "4 16 25 26 27 hydrophobe", "6 23 24 30 31 33 35 rings", "6 29 32 34 36 37 38 rings", "6 6 8 32 36 39 40 rings", "6 9 11 12 13 14 15 rings", "7 2 10 17 20 22 23 24 rings" } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }