PC-Compounds ::= { { id { id cid 71499752 }, 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 }, element { o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 20, 20, 20, 21, 21, 21, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 34, 34, 35 }, aid2 { 19, 24, 16, 19, 23, 35, 22, 33, 13, 16, 21, 22, 25, 50, 28, 29, 33, 11, 12, 13, 19, 14, 36, 37, 15, 38, 39, 18, 16, 20, 40, 17, 41, 42, 18, 43, 44, 45, 22, 46, 47, 23, 48, 49, 27, 32, 51, 52, 26, 53, 54, 28, 55, 56, 34, 59, 57, 58, 30, 60, 61, 31, 62, 63, 33, 64, 65, 66, 67, 68, 35, 69, 70 }, order { single, single, double, double, single, single, double, double, 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, 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 } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 16, bottom 20, below 40, parity clockwise, 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 }, conformers { { x { { -168, 10, -3 }, { 1024, 10, -3 }, { 736, 10, -3 }, { 55936, 10, -4 }, { -15926, 10, -4 }, { -3577, 10, -3 }, { 23856, 10, -4 }, { -26715, 10, -4 }, { -51592, 10, -4 }, { 17533, 10, -4 }, { 10525, 10, -4 }, { 24246, 10, -4 }, { 27256, 10, -4 }, { 3487, 10, -4 }, { 33168, 10, -4 }, { 12861, 10, -4 }, { 43697, 10, -4 }, { 39009, 10, -4 }, { 7313, 10, -4 }, { -2962, 10, -4 }, { 32534, 10, -4 }, { -15655, 10, -4 }, { 43008, 10, -4 }, { -11961, 10, -4 }, { -40168, 10, -4 }, { -4394, 10, -3 }, { 4238, 10, -3 }, { -43071, 10, -4 }, { -65802, 10, -4 }, { -70972, 10, -4 }, { -59357, 10, -4 }, { -21066, 10, -4 }, { -47201, 10, -4 }, { 55782, 10, -4 }, { 63645, 10, -4 }, { 3323, 10, -4 }, { 17941, 10, -4 }, { 3046, 10, -3 }, { 16914, 10, -4 }, { -4426, 10, -4 }, { 27052, 10, -4 }, { 38063, 10, -4 }, { 52293, 10, -4 }, { 47362, 10, -4 }, { 46448, 10, -4 }, { 393, 10, -3 }, { -5394, 10, -4 }, { 3675, 10, -3 }, { 26349, 10, -4 }, { -25452, 10, -4 }, { -17732, 10, -4 }, { -7414, 10, -4 }, { -46891, 10, -4 }, { -41029, 10, -4 }, { -54081, 10, -4 }, { -37291, 10, -4 }, { -4624, 10, -3 }, { -32741, 10, -4 }, { 33446, 10, -4 }, { -67564, 10, -4 }, { -70139, 10, -4 }, { -72998, 10, -4 }, { -80192, 10, -4 }, { -59119, 10, -4 }, { -59631, 10, -4 }, { -25508, 10, -4 }, { -15406, 10, -4 }, { -29091, 10, -4 }, { 59275, 10, -4 }, { 74316, 10, -4 } }, y { { 2983, 10, -3 }, { -23994, 10, -4 }, { 18311, 10, -4 }, { -18796, 10, -4 }, { 3728, 10, -4 }, { -20129, 10, -4 }, { -584, 10, -3 }, { -8967, 10, -4 }, { -5066, 10, -4 }, { 16871, 10, -4 }, { 9227, 10, -4 }, { 29475, 10, -4 }, { 7755, 10, -4 }, { -311, 10, -3 }, { 3644, 10, -3 }, { -11968, 10, -4 }, { 26927, 10, -4 }, { 12776, 10, -4 }, { 21578, 10, -4 }, { -11001, 10, -4 }, { -14554, 10, -4 }, { -4463, 10, -4 }, { -21313, 10, -4 }, { 35034, 10, -4 }, { -4419, 10, -4 }, { 7879, 10, -4 }, { -29852, 10, -4 }, { 5701, 10, -4 }, { -5063, 10, -4 }, { -15839, 10, -4 }, { -2565, 10, -3 }, { 43943, 10, -4 }, { -1688, 10, -3 }, { -32767, 10, -4 }, { -25803, 10, -4 }, { 15681, 10, -4 }, { 6196, 10, -4 }, { 26627, 10, -4 }, { 36659, 10, -4 }, { -32, 10, -4 }, { 40332, 10, -4 }, { 45119, 10, -4 }, { 26737, 10, -4 }, { 30802, 10, -4 }, { 659, 10, -3 }, { -12009, 10, -4 }, { -21269, 10, -4 }, { -9265, 10, -4 }, { -22461, 10, -4 }, { -15648, 10, -4 }, { 26738, 10, -4 }, { 40825, 10, -4 }, { -1281, 10, -3 }, { -2033, 10, -4 }, { 10995, 10, -4 }, { 16191, 10, -4 }, { 14806, 10, -4 }, { 3664, 10, -4 }, { -33578, 10, -4 }, { -7682, 10, -4 }, { 4731, 10, -4 }, { -11531, 10, -4 }, { -20502, 10, -4 }, { -30655, 10, -4 }, { -33054, 10, -4 }, { 38337, 10, -4 }, { 52205, 10, -4 }, { 48064, 10, -4 }, { -39146, 10, -4 }, { -2483, 10, -3 } }, z { { -1522, 10, -4 }, { -1014, 10, -4 }, { -1939, 10, -3 }, { -9145, 10, -4 }, { 33854, 10, -4 }, { -16334, 10, -4 }, { -6127, 10, -4 }, { 17652, 10, -4 }, { -7559, 10, -4 }, { 2552, 10, -4 }, { 13789, 10, -4 }, { 8457, 10, -4 }, { -4706, 10, -4 }, { 8291, 10, -4 }, { -177, 10, -3 }, { 153, 10, -4 }, { -7301, 10, -4 }, { -9117, 10, -4 }, { -7598, 10, -4 }, { 19704, 10, -4 }, { -14164, 10, -4 }, { 2471, 10, -3 }, { -5797, 10, -4 }, { -10009, 10, -4 }, { 20321, 10, -4 }, { 1209, 10, -3 }, { 497, 10, -3 }, { -3002, 10, -4 }, { -5007, 10, -4 }, { -14326, 10, -4 }, { -15377, 10, -4 }, { -1831, 10, -4 }, { -13488, 10, -4 }, { 8462, 10, -4 }, { -422, 10, -4 }, { 18966, 10, -4 }, { 21318, 10, -4 }, { 17065, 10, -4 }, { 12318, 10, -4 }, { 1326, 10, -4 }, { -10004, 10, -4 }, { 2798, 10, -4 }, { -487, 10, -4 }, { -16876, 10, -4 }, { -14008, 10, -4 }, { 28183, 10, -4 }, { 1671, 10, -3 }, { -22772, 10, -4 }, { -18616, 10, -4 }, { 10105, 10, -4 }, { -14244, 10, -4 }, { -18123, 10, -4 }, { 18292, 10, -4 }, { 30981, 10, -4 }, { 14857, 10, -4 }, { 14745, 10, -4 }, { -8212, 10, -4 }, { -6026, 10, -4 }, { 9765, 10, -4 }, { 5471, 10, -4 }, { -7216, 10, -4 }, { -24212, 10, -4 }, { -10745, 10, -4 }, { -25086, 10, -4 }, { -7321, 10, -4 }, { 6458, 10, -4 }, { 2596, 10, -4 }, { -8012, 10, -4 }, { 16451, 10, -4 }, { -1792, 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 "0442FFE800000001" }, { 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 { 515079, 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 { 50769, 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 { "11578080 2 17605001493047863366", "11607047 403 18056740247618829376", "12107698 1 18335419011466608973", "12166972 35 18201432575692557443", "14068700 675 18201154352089998834", "14114206 34 17531525370148938581", "14340393 91 18263638481131321317", "14400156 266 18130515236397047966", "19315092 285 18060418032002763385", "20028762 73 18201719514158183006", "20775438 99 18120637283298200659", "2132832 1 18131635581782282419", "21756936 100 11386666121128852818", "23559900 14 17530976790575522490", "244849 19 17823144586565022491", "24771293 8 18272934900133124730", "4066623 53 18187635891002328485", "45266715 3 18040988587671842466", "469060 322 18199470961439694358", "508706 21 17603303761363802405", "513532 50 18263347248015235985", "5171179 24 18339917130758583456", "5326457 24 18202281441613462031", "70251023 43 18408878512520506962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67012, 10, -2 }, { 1477, 10, -2 }, { 489, 10, -2 }, { 208, 10, -2 }, { 1263, 10, -2 }, { 344, 10, -2 }, { -138, 10, -2 }, { -1384, 10, -2 }, { 571, 10, -2 }, { -478, 10, -2 }, { 118, 10, -2 }, { 221, 10, -2 }, { -48, 10, -2 }, { -185, 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 { 1413114, 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 { 372, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 142, 85, 156, 172, 99, 36, 107, 114, 119, 37, 165, 135, 47, 75, 87, 14, 159, 179, 63, 129, 17, 139, 24, 143, 59, 174, 171, 9, 120, 108, 52, 42, 188, 57, 132, 153, 19, 66, 18, 84, 74, 10, 48, 127, 105, 170, 104, 23, 176, 123, 138, 61, 97, 71, 15, 94, 92, 147, 73, 167, 166, 131, 137, 93, 113, 35, 158, 145, 175, 55, 103, 112, 150, 62, 81, 148, 40, 178, 27, 183, 6, 152, 41, 77, 46, 128, 30, 5, 168, 151, 146, 184, 155, 72, 181, 51, 2, 68, 34, 49, 65, 160, 95, 118, 162, 180, 69, 53, 111, 154, 133, 187, 157, 186, 91, 185, 83, 88, 106, 96, 163, 122, 116, 121, 79, 117, 89, 13, 64, 90, 134, 130, 82, 25, 86, 43, 115, 141, 20, 169, 149, 4, 100, 38, 161, 144, 177, 101, 182, 70, 39, 110, 50, 76, 33, 126, 21, 29, 32, 54, 109, 28, 125, 140, 58, 44, 12, 31, 22, 7, 80, 78, 98, 173, 67, 26, 60, 136, 164, 102, 16, 11, 8, 56, 124, 45, 3 } } } } }, 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 { "34", "1 -0.43", "10 0.2", "13 -0.03", "14 0.06", "16 0.57", "17 0.14", "18 -0.29", "19 0.66", "2 -0.57", "20 0.06", "21 0.48", "22 0.57", "23 -0.04", "24 0.28", "25 0.3", "27 -0.15", "28 0.3", "29 0.3", "3 -0.57", "31 0.06", "33 0.57", "34 -0.15", "35 -0.01", "4 -0.28", "45 0.15", "5 -0.57", "50 0.37", "59 0.15", "6 -0.57", "69 0.15", "7 -0.47", "70 0.15", "8 -0.73", "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 { 14, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 4 23 27 34 35 rings", "5 9 29 30 31 33 rings", "6 10 12 13 15 17 18 rings", "6 7 10 11 13 14 16 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }