PC-Compounds ::= { { id { id cid 60187014 }, 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, f, f, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 4, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 41, 41 }, aid2 { 5, 6, 10, 28, 34, 42, 24, 61, 25, 30, 39, 16, 19, 25, 20, 21, 18, 23, 54, 25, 33, 60, 14, 15, 16, 17, 20, 43, 44, 21, 45, 46, 47, 48, 18, 22, 19, 24, 49, 50, 51, 52, 53, 23, 26, 27, 55, 56, 29, 57, 30, 58, 31, 32, 30, 59, 35, 62, 34, 63, 37, 38, 36, 36, 64, 65, 40, 66, 41, 67, 68, 69, 70, 42, 71, 42, 72 }, order { double, double, 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 9, top 24, bottom 18, below 49, 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 }, conformers { { x { { -22363, 10, -4 }, { -61679, 10, -4 }, { -32522, 10, -4 }, { 28177, 10, -4 }, { -19088, 10, -4 }, { -26296, 10, -4 }, { -21025, 10, -4 }, { 74745, 10, -4 }, { 1434, 10, -4 }, { -9524, 10, -4 }, { 38316, 10, -4 }, { -7034, 10, -4 }, { 8348, 10, -4 }, { 2614, 10, -4 }, { 8169, 10, -4 }, { -445, 10, -4 }, { 2241, 10, -3 }, { 24966, 10, -4 }, { 15153, 10, -4 }, { -10756, 10, -4 }, { -5426, 10, -4 }, { 34842, 10, -4 }, { 44583, 10, -4 }, { 17409, 10, -4 }, { -9807, 10, -4 }, { 38882, 10, -4 }, { 58041, 10, -4 }, { -35041, 10, -4 }, { 52302, 10, -4 }, { 61741, 10, -4 }, { -36579, 10, -4 }, { -43519, 10, -4 }, { -13549, 10, -4 }, { -53536, 10, -4 }, { -46595, 10, -4 }, { -55075, 10, -4 }, { -9473, 10, -4 }, { -24034, 10, -4 }, { 83936, 10, -4 }, { -15884, 10, -4 }, { -30447, 10, -4 }, { -26372, 10, -4 }, { 9773, 10, -4 }, { 1515, 10, -4 }, { 11188, 10, -4 }, { 15494, 10, -4 }, { -11033, 10, -4 }, { 2304, 10, -4 }, { 16543, 10, -4 }, { -13388, 10, -4 }, { -18611, 10, -4 }, { -1282, 10, -3 }, { -4456, 10, -4 }, { 42882, 10, -4 }, { 8572, 10, -4 }, { 19708, 10, -4 }, { 3174, 10, -3 }, { 64871, 10, -4 }, { 55287, 10, -4 }, { 71, 10, -3 }, { 29412, 10, -4 }, { -3009, 10, -3 }, { -42491, 10, -4 }, { -4779, 10, -3 }, { -62872, 10, -4 }, { -1313, 10, -4 }, { -27468, 10, -4 }, { 93798, 10, -4 }, { 84747, 10, -4 }, { 81519, 10, -4 }, { -12713, 10, -4 }, { -38574, 10, -4 } }, y { { -41493, 10, -4 }, { -11043, 10, -4 }, { 7171, 10, -3 }, { 28542, 10, -4 }, { -55084, 10, -4 }, { -38196, 10, -4 }, { 15381, 10, -4 }, { -14787, 10, -4 }, { 12181, 10, -4 }, { -31165, 10, -4 }, { 10263, 10, -4 }, { 33893, 10, -4 }, { -10709, 10, -4 }, { -9832, 10, -4 }, { -25523, 10, -4 }, { -2426, 10, -4 }, { -4873, 10, -4 }, { 7638, 10, -4 }, { 17321, 10, -4 }, { -17017, 10, -4 }, { -32231, 10, -4 }, { -9708, 10, -4 }, { -1, 10, -2 }, { 19504, 10, -4 }, { 20238, 10, -4 }, { -21174, 10, -4 }, { -1525, 10, -4 }, { -35809, 10, -4 }, { -2273, 10, -3 }, { -13054, 10, -4 }, { -41658, 10, -4 }, { -25468, 10, -4 }, { 43557, 10, -4 }, { -20975, 10, -4 }, { -37164, 10, -4 }, { -26823, 10, -4 }, { 5689, 10, -3 }, { 39735, 10, -4 }, { -4514, 10, -4 }, { 66402, 10, -4 }, { 49246, 10, -4 }, { 62579, 10, -4 }, { -14303, 10, -4 }, { 642, 10, -4 }, { -26293, 10, -4 }, { -31376, 10, -4 }, { -4957, 10, -4 }, { -4891, 10, -4 }, { 26763, 10, -4 }, { -16684, 10, -4 }, { -11849, 10, -4 }, { -2757, 10, -3 }, { -42764, 10, -4 }, { 18726, 10, -4 }, { 24003, 10, -4 }, { 10174, 10, -4 }, { -28827, 10, -4 }, { 6427, 10, -4 }, { -31614, 10, -4 }, { 3749, 10, -3 }, { 29832, 10, -4 }, { -49716, 10, -4 }, { -20745, 10, -4 }, { -41713, 10, -4 }, { -23321, 10, -4 }, { 6, 10, 0 }, { 29508, 10, -4 }, { -7557, 10, -4 }, { -3503, 10, -4 }, { 4983, 10, -4 }, { 76784, 10, -4 }, { 46273, 10, -4 } }, z { { -12823, 10, -4 }, { -1102, 10, -4 }, { -23235, 10, -4 }, { 31448, 10, -4 }, { -9103, 10, -4 }, { -2635, 10, -3 }, { 7491, 10, -4 }, { -12879, 10, -4 }, { 12228, 10, -4 }, { -81, 10, -2 }, { 7856, 10, -4 }, { 8329, 10, -4 }, { 3495, 10, -4 }, { -10893, 10, -4 }, { 8102, 10, -4 }, { 1351, 10, -3 }, { 3724, 10, -4 }, { 9059, 10, -4 }, { 14855, 10, -4 }, { -12612, 10, -4 }, { 6191, 10, -4 }, { -1585, 10, -4 }, { 1354, 10, -4 }, { 29806, 10, -4 }, { 9129, 10, -4 }, { -878, 10, -3 }, { -2243, 10, -4 }, { -1935, 10, -4 }, { -12461, 10, -4 }, { -9186, 10, -4 }, { 10634, 10, -4 }, { -5901, 10, -4 }, { 267, 10, -4 }, { 2704, 10, -4 }, { 19239, 10, -4 }, { 15275, 10, -4 }, { 695, 10, -4 }, { -8099, 10, -4 }, { -9225, 10, -4 }, { -724, 10, -3 }, { -16036, 10, -4 }, { -15606, 10, -4 }, { -17928, 10, -4 }, { -13978, 10, -4 }, { 18627, 10, -4 }, { 2465, 10, -4 }, { 12573, 10, -4 }, { 23857, 10, -4 }, { 9473, 10, -4 }, { -23236, 10, -4 }, { -7039, 10, -4 }, { 12755, 10, -4 }, { 9026, 10, -4 }, { 10971, 10, -4 }, { 34458, 10, -4 }, { 35069, 10, -4 }, { -11653, 10, -4 }, { 478, 10, -4 }, { -17973, 10, -4 }, { 13821, 10, -4 }, { 41006, 10, -4 }, { 13944, 10, -4 }, { -15627, 10, -4 }, { 29028, 10, -4 }, { 21972, 10, -4 }, { 7169, 10, -4 }, { -9063, 10, -4 }, { -12882, 10, -4 }, { 1652, 10, -4 }, { -14119, 10, -4 }, { -6911, 10, -4 }, { -22598, 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 "0396618600000001" }, { 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 { 1082575, 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 { 76319, 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 { "10010297 198 17330000604115785007", "10258939 38 18196072551919219984", "10290309 65 17835813988484529385", "10985338 1 16885246565615654945", "11297750 10 18271524286591191808", "11991303 11 18192722137661595214", "12422481 6 17632019770222130866", "12788726 201 18408039606998371338", "13690498 29 18341338846838176334", "14675019 173 18264781020274173043", "15081414 286 18050850219067016474", "15198563 99 18409736161702299757", "15484559 13 17405130838598559886", "15664458 14 17983859978576347205", "15705408 1 17696744829279310638", "15775530 1 17986928899880274224", "16087824 20 18341058432860715483", "16993438 75 18264494979494031953", "19319366 153 17331945136983128917", "20721686 124 17107904228465243873", "22440779 20 18410570708170578420", "23191077 185 18188210897788655952", "24771750 20 16748753724344960332", "25223398 141 18336265622197965108", "3103668 31 18410293579959402501", "4058900 60 17546445579254419341", "44802255 64 18120674448298189540", "463206 1 15815941670956274009", "46939830 39 18268441307294373977", "504843 32 18121502358367106396" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 80437, 10, -2 }, { 1328, 10, -2 }, { 1074, 10, -2 }, { 21, 10, -1 }, { 202, 10, -1 }, { 2151, 10, -2 }, { 7, 10, -1 }, { -1317, 10, -2 }, { -316, 10, -2 }, { -1844, 10, -2 }, { -568, 10, -2 }, { -3, 10, -1 }, { 93, 10, -2 }, { 464, 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 { 1752405, 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 { 4437, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 123, 129, 84, 142, 85, 145, 131, 77, 111, 54, 78, 64, 13, 119, 65, 91, 143, 146, 87, 48, 92, 140, 124, 100, 29, 99, 44, 118, 132, 94, 122, 69, 125, 137, 109, 113, 55, 52, 133, 37, 56, 18, 105, 112, 88, 110, 104, 36, 34, 68, 49, 130, 39, 47, 73, 96, 63, 66, 139, 103, 114, 11, 106, 134, 74, 61, 147, 10, 72, 71, 97, 21, 58, 12, 76, 53, 28, 51, 117, 14, 98, 6, 95, 62, 25, 116, 32, 102, 126, 41, 4, 17, 2, 57, 81, 59, 128, 90, 26, 46, 107, 127, 79, 31, 83, 38, 7, 22, 45, 80, 30, 33, 144, 50, 135, 121, 89, 115, 82, 35, 3, 67, 60, 75, 141, 42, 136, 40, 101, 43, 5, 15, 27, 120, 108, 93, 19, 138, 16, 23, 24, 20, 8, 86, 70, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version 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version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "15", "1 11 cation", "1 11 donor", "1 12 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 11 17 18 22 23 rings", "6 10 13 14 15 20 21 rings", "6 22 23 26 27 29 30 rings", "6 28 31 32 34 35 36 rings", "6 33 37 38 40 41 42 rings", "6 9 13 16 17 18 19 rings" } } }, count { heavy-atom 42, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }