PC-Compounds ::= { { id { id cid 60506430 }, 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 }, element { o, o, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 17, 26, 31, 9, 10, 12, 14, 15, 45, 17, 21, 51, 7, 8, 11, 32, 9, 33, 34, 10, 35, 36, 37, 38, 39, 40, 13, 14, 16, 17, 41, 15, 19, 18, 20, 42, 43, 44, 46, 47, 48, 22, 49, 23, 50, 24, 25, 52, 23, 53, 54, 26, 27, 55, 56, 57, 28, 29, 58, 30, 59, 30, 60, 61, 62, 63, 64 }, order { 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, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 16, bottom 17, below 41, parity any, type tetrahedral }, tetrahedral { center 21, above 5, top 24, bottom 25, below 52, 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 }, conformers { { x { { 37278, 10, -4 }, { 2088, 10, -3 }, { 6454, 10, -4 }, { -53676, 10, -4 }, { 32068, 10, -4 }, { -20802, 10, -4 }, { -8522, 10, -4 }, { -17781, 10, -4 }, { 402, 10, -3 }, { -4906, 10, -4 }, { -33315, 10, -4 }, { 18771, 10, -4 }, { -35335, 10, -4 }, { -44763, 10, -4 }, { -48185, 10, -4 }, { 21149, 10, -4 }, { 30329, 10, -4 }, { -4821, 10, -3 }, { -27441, 10, -4 }, { -53557, 10, -4 }, { 42449, 10, -4 }, { -32683, 10, -4 }, { -45543, 10, -4 }, { 37978, 10, -4 }, { 47191, 10, -4 }, { 27412, 10, -4 }, { 44556, 10, -4 }, { 23421, 10, -4 }, { 40566, 10, -4 }, { 29998, 10, -4 }, { 10198, 10, -4 }, { -22489, 10, -4 }, { -10285, 10, -4 }, { -6675, 10, -4 }, { -16786, 10, -4 }, { -26129, 10, -4 }, { 2955, 10, -4 }, { 12278, 10, -4 }, { -3452, 10, -4 }, { -6356, 10, -4 }, { 18376, 10, -4 }, { 1913, 10, -3 }, { 15082, 10, -4 }, { 31614, 10, -4 }, { -62953, 10, -4 }, { -41206, 10, -4 }, { -58305, 10, -4 }, { -47741, 10, -4 }, { -17403, 10, -4 }, { -63567, 10, -4 }, { 25215, 10, -4 }, { 51018, 10, -4 }, { -26638, 10, -4 }, { -49416, 10, -4 }, { 51677, 10, -4 }, { 54781, 10, -4 }, { 39105, 10, -4 }, { 52802, 10, -4 }, { 15317, 10, -4 }, { 45685, 10, -4 }, { 26901, 10, -4 }, { 6059, 10, -4 }, { 13777, 10, -4 }, { 2086, 10, -4 } }, y { { 23187, 10, -4 }, { -17534, 10, -4 }, { 22072, 10, -4 }, { -326, 10, -4 }, { 10275, 10, -4 }, { 15871, 10, -4 }, { 8245, 10, -4 }, { 2177, 10, -3 }, { 17012, 10, -4 }, { 30051, 10, -4 }, { 7303, 10, -4 }, { 29956, 10, -4 }, { -4633, 10, -4 }, { 969, 10, -3 }, { -9214, 10, -4 }, { 3533, 10, -3 }, { 20989, 10, -4 }, { 20555, 10, -4 }, { -12001, 10, -4 }, { -20841, 10, -4 }, { 385, 10, -4 }, { -23651, 10, -4 }, { -27983, 10, -4 }, { -10683, 10, -4 }, { -4911, 10, -4 }, { -19093, 10, -4 }, { -12426, 10, -4 }, { -29247, 10, -4 }, { -22581, 10, -4 }, { -30991, 10, -4 }, { -26576, 10, -4 }, { 2433, 10, -3 }, { 4978, 10, -4 }, { -846, 10, -4 }, { 13905, 10, -4 }, { 28117, 10, -4 }, { 25302, 10, -4 }, { 10752, 10, -4 }, { 33414, 10, -4 }, { 38986, 10, -4 }, { 38395, 10, -4 }, { 27912, 10, -4 }, { 4422, 10, -3 }, { 3839, 10, -3 }, { -1127, 10, -4 }, { 2072, 10, -3 }, { 19396, 10, -4 }, { 3026, 10, -3 }, { -8879, 10, -4 }, { -24223, 10, -4 }, { 8698, 10, -4 }, { 5523, 10, -4 }, { -29373, 10, -4 }, { -3706, 10, -3 }, { 3212, 10, -4 }, { -12712, 10, -4 }, { -9003, 10, -4 }, { -5961, 10, -4 }, { -36162, 10, -4 }, { -23938, 10, -4 }, { -38895, 10, -4 }, { -23805, 10, -4 }, { -36891, 10, -4 }, { -25582, 10, -4 } }, z { { -10195, 10, -4 }, { 12634, 10, -4 }, { 3568, 10, -4 }, { -9735, 10, -4 }, { 8363, 10, -4 }, { -5263, 10, -4 }, { -10475, 10, -4 }, { 8601, 10, -4 }, { -1001, 10, -3 }, { 8386, 10, -4 }, { -5263, 10, -4 }, { 3956, 10, -4 }, { 2218, 10, -4 }, { -12511, 10, -4 }, { -768, 10, -4 }, { 18013, 10, -4 }, { -295, 10, -4 }, { -21885, 10, -4 }, { 11269, 10, -4 }, { 4871, 10, -4 }, { 6599, 10, -4 }, { 16987, 10, -4 }, { 13823, 10, -4 }, { -2706, 10, -4 }, { 20117, 10, -4 }, { 779, 10, -4 }, { -14882, 10, -4 }, { -7912, 10, -4 }, { -23574, 10, -4 }, { -20089, 10, -4 }, { 15381, 10, -4 }, { -12078, 10, -4 }, { -20801, 10, -4 }, { -4646, 10, -4 }, { 16163, 10, -4 }, { 11835, 10, -4 }, { -17134, 10, -4 }, { -13564, 10, -4 }, { 187, 10, -2 }, { 217, 10, -3 }, { -3062, 10, -4 }, { 2583, 10, -3 }, { 20052, 10, -4 }, { 19217, 10, -4 }, { -13668, 10, -4 }, { -30299, 10, -4 }, { -25965, 10, -4 }, { -16839, 10, -4 }, { 13959, 10, -4 }, { 2414, 10, -4 }, { 15696, 10, -4 }, { 2045, 10, -4 }, { 23975, 10, -4 }, { 18381, 10, -4 }, { 25958, 10, -4 }, { 18866, 10, -4 }, { 26243, 10, -4 }, { -17762, 10, -4 }, { -5884, 10, -4 }, { -33057, 10, -4 }, { -26865, 10, -4 }, { 25132, 10, -4 }, { 16252, 10, -4 }, { 8093, 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 "039B413E00000002" }, { 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 { 714243, 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 { 50838, 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 { "10169797 241 18263091079291976906", "108634 29 18334021609613759194", "11796584 16 18260822683556042653", "12128747 34 18340200804995959061", "12422481 6 18122882460587995936", "12596602 18 15769478924177897206", "12623949 98 17976273644607479611", "13402501 40 18261956365816694154", "13533116 47 18272373105198864393", "13583140 156 18269827778540676493", "1361 2 18130774630298134607", "1361 87 18196668305836354991", "13617811 41 16950557758690940765", "14068700 686 18341323474898055808", "14251757 17 18260824891421908003", "14659021 117 17402051094214800642", "14910302 57 17822835576985532549", "15721738 15 17687165510141943143", "16067689 134 17763462812770369293", "17909252 39 18130521734250023814", "1979834 28 18130224964567484282", "20764821 26 18045223739222198442", "21197605 99 17906737255800622242", "21315759 227 18408597046170485340", "22393880 68 18187086135183100447", "23559900 14 18334008419579353909", "23572383 38 18339348687061312050", "238918 7 18049723224112325090", "25269216 80 16443642289275546083", "3117164 225 17986410918377256713", "437795 51 18198633322943012324", "445580 102 18339646736491040803", "46194498 28 18341060716876630778", "463206 1 18121781892314453115", "5265222 85 17614575060702223620", "5309563 4 18272941491995378726", "613672 6 18270669887992578212", "6823239 73 18409731738134053578", "86090 222 18336554926842151234", "9709674 26 18334008432695837941" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61128, 10, -2 }, { 1207, 10, -2 }, { 461, 10, -2 }, { 204, 10, -2 }, { 725, 10, -2 }, { 74, 10, -2 }, { 33, 10, -2 }, { -544, 10, -2 }, { 204, 10, -2 }, { -178, 10, -2 }, { -7, 10, -1 }, { -72, 10, -2 }, { -65, 10, -2 }, { 396, 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 { 1310761, 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 { 3387, 10, -1 } } } } }, 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 { 2, 17, 99, 228, 60, 179, 139, 181, 227, 30, 175, 27, 156, 166, 155, 230, 40, 74, 201, 204, 64, 73, 100, 203, 151, 163, 195, 86, 94, 164, 95, 171, 122, 240, 125, 33, 177, 251, 115, 255, 52, 132, 256, 123, 178, 199, 70, 62, 169, 241, 216, 98, 183, 93, 170, 107, 222, 110, 21, 160, 208, 152, 165, 44, 26, 168, 35, 192, 68, 85, 237, 220, 190, 205, 57, 225, 88, 253, 23, 45, 92, 223, 184, 10, 137, 242, 198, 231, 239, 136, 22, 186, 83, 218, 120, 119, 114, 32, 215, 51, 172, 118, 69, 75, 47, 144, 124, 252, 243, 197, 200, 143, 131, 174, 34, 90, 134, 135, 36, 211, 50, 147, 67, 202, 101, 127, 96, 133, 185, 176, 213, 234, 221, 79, 58, 13, 158, 1, 128, 248, 41, 247, 129, 249, 146, 113, 150, 106, 102, 53, 207, 80, 138, 236, 87, 66, 149, 210, 97, 55, 77, 167, 89, 193, 142, 188, 91, 63, 141, 154, 61, 159, 14, 250, 238, 111, 217, 65, 229, 232, 103, 180, 6, 109, 71, 206, 173, 224, 31, 196, 161, 12, 246, 5, 194, 105, 54, 189, 24, 212, 19, 126, 49, 84, 8, 233, 28, 43, 18, 116, 157, 244, 214, 104, 25, 226, 4, 59, 117, 245, 145, 11, 235, 38, 191, 9, 148, 254, 37, 182, 82, 72, 187, 162, 39, 121, 29, 20, 48, 209, 3, 76, 108, 219, 153, 78, 112, 42, 56, 15, 140, 46, 16, 81, 130, 7 } } } } }, 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 { "36", "1 -0.57", "10 0.27", "11 -0.18", "12 0.33", "14 -0.33", "15 -0.15", "17 0.57", "18 0.18", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.44", "22 -0.15", "23 -0.15", "24 -0.14", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "31 0.28", "4 0.03", "45 0.27", "49 0.15", "5 -0.73", "50 0.15", "51 0.37", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 0.18", "60 0.15", "61 0.15", "9 0.27" } }, { 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 { 82, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 donor", "5 4 11 13 14 15 rings", "6 13 15 19 20 22 23 rings", "6 24 26 27 28 29 30 rings", "6 3 6 7 8 9 10 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }