PC-Compounds ::= { { id { id cid 24794525 }, 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 }, element { f, f, f, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 23, 24, 29, 22, 6, 13, 14, 15, 44, 16, 18, 20, 15, 16, 15, 21, 11, 12, 34, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 43, 17, 19, 21, 19, 22, 45, 23, 24, 46, 25, 26, 27, 29, 30, 28, 47, 28, 48, 49, 31, 32, 50, 33, 51, 33, 52, 53 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 1741, 10, -3 }, { -4749, 10, -4 }, { 5122, 10, -3 }, { 36384, 10, -4 }, { -44598, 10, -4 }, { -41939, 10, -4 }, { 4922, 10, -4 }, { -19154, 10, -4 }, { -27682, 10, -4 }, { -60505, 10, -4 }, { -6153, 10, -3 }, { -46925, 10, -4 }, { -57961, 10, -4 }, { -4383, 10, -3 }, { -28881, 10, -4 }, { -6991, 10, -4 }, { -4216, 10, -4 }, { 15262, 10, -4 }, { 9895, 10, -4 }, { 6292, 10, -4 }, { -15171, 10, -4 }, { 29155, 10, -4 }, { 12606, 10, -4 }, { 1344, 10, -4 }, { 35999, 10, -4 }, { 13969, 10, -4 }, { 2709, 10, -4 }, { 9022, 10, -4 }, { 46812, 10, -4 }, { 31513, 10, -4 }, { 53134, 10, -4 }, { 37835, 10, -4 }, { 48645, 10, -4 }, { -68451, 10, -4 }, { -62037, 10, -4 }, { -54777, 10, -4 }, { -71692, 10, -4 }, { -46766, 10, -4 }, { -39105, 10, -4 }, { -65607, 10, -4 }, { -58215, 10, -4 }, { -33779, 10, -4 }, { -5082, 10, -3 }, { -4935, 10, -3 }, { 15521, 10, -4 }, { -14341, 10, -4 }, { 18891, 10, -4 }, { -1145, 10, -4 }, { 10087, 10, -4 }, { 23175, 10, -4 }, { 6155, 10, -3 }, { 34352, 10, -4 }, { 5357, 10, -3 } }, y { { -475, 10, -4 }, { 12036, 10, -4 }, { 1588, 10, -4 }, { -19515, 10, -4 }, { 646, 10, -4 }, { -12992, 10, -4 }, { -8088, 10, -4 }, { -8883, 10, -4 }, { -3092, 10, -3 }, { 23779, 10, -4 }, { 17485, 10, -4 }, { 20785, 10, -4 }, { 2611, 10, -4 }, { 5802, 10, -4 }, { -17851, 10, -4 }, { -14525, 10, -4 }, { -27752, 10, -4 }, { -16906, 10, -4 }, { -29173, 10, -4 }, { 5393, 10, -4 }, { -36008, 10, -4 }, { -13665, 10, -4 }, { 894, 10, -3 }, { 15299, 10, -4 }, { -3196, 10, -4 }, { 22389, 10, -4 }, { 28748, 10, -4 }, { 32292, 10, -4 }, { 3947, 10, -4 }, { -649, 10, -4 }, { 13634, 10, -4 }, { 904, 10, -3 }, { 16181, 10, -4 }, { 19782, 10, -4 }, { 34606, 10, -4 }, { 22714, 10, -4 }, { 18761, 10, -4 }, { 24386, 10, -4 }, { 26261, 10, -4 }, { -2821, 10, -4 }, { -127, 10, -3 }, { 44, 10, -2 }, { 502, 10, -4 }, { -19408, 10, -4 }, { -38181, 10, -4 }, { -46484, 10, -4 }, { 25145, 10, -4 }, { 36456, 10, -4 }, { 42764, 10, -4 }, { -6137, 10, -4 }, { 19194, 10, -4 }, { 11012, 10, -4 }, { 23723, 10, -4 } }, z { { 26985, 10, -4 }, { -13165, 10, -4 }, { 1209, 10, -3 }, { 11233, 10, -4 }, { 826, 10, -4 }, { 467, 10, -4 }, { 3366, 10, -4 }, { 2306, 10, -4 }, { -3564, 10, -4 }, { -6927, 10, -4 }, { 6934, 10, -4 }, { -13202, 10, -4 }, { 6559, 10, -4 }, { -12889, 10, -4 }, { -307, 10, -4 }, { 1319, 10, -4 }, { -1916, 10, -4 }, { 1532, 10, -4 }, { -1754, 10, -4 }, { 6811, 10, -4 }, { -4396, 10, -4 }, { 2866, 10, -4 }, { 18733, 10, -4 }, { -1674, 10, -4 }, { -5516, 10, -4 }, { 22172, 10, -4 }, { 1765, 10, -4 }, { 13689, 10, -4 }, { -35, 10, -3 }, { -18476, 10, -4 }, { -8145, 10, -4 }, { -26269, 10, -4 }, { -21104, 10, -4 }, { -13345, 10, -4 }, { -6265, 10, -4 }, { 13826, 10, -4 }, { 1083, 10, -3 }, { -23551, 10, -4 }, { -7787, 10, -4 }, { 836, 10, -4 }, { 16819, 10, -4 }, { -17052, 10, -4 }, { -19508, 10, -4 }, { -213, 10, -3 }, { -3818, 10, -4 }, { -7006, 10, -4 }, { 31452, 10, -4 }, { -4842, 10, -4 }, { 16364, 10, -4 }, { -22767, 10, -4 }, { -4121, 10, -4 }, { -36366, 10, -4 }, { -27172, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017A559D00000001" }, { 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 { 920324, 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 { 40715, 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 { "11273773 38 18337392643713932957", "11578080 2 18268146651063323832", "12422481 6 17531239526488426564", "12788726 201 18201446822378672344", "13690498 29 17911811471940183991", "13726171 33 18262532488361465632", "13944108 23 17980199682840052717", "14114211 80 18270696281310157575", "144659 39 16878769497156050797", "14790565 3 18339085895535769509", "15081414 286 18200039439020787251", "15238133 3 18410008849508368154", "1601671 61 18410853252683815835", "18608769 82 18336271232453726267", "19319366 153 18040428871897581291", "20642791 105 17833538004089490282", "20691752 17 17682942642403969986", "20715895 44 18261108513581560462", "20764821 26 18265873882854913205", "21033648 29 18272357699113997779", "23559900 14 17774161348000629648", "3493558 16 17096671943951156421", "350125 39 18339366374670826803", "46194498 28 17416125220405569055", "465052 167 9943803387350056492", "508706 21 18268701891560576159", "513532 50 17561068211787556253", "70251023 43 17270900341550682023", "7808743 9 18333735740906382711" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62653, 10, -2 }, { 1222, 10, -2 }, { 383, 10, -2 }, { 189, 10, -2 }, { 1122, 10, -2 }, { 144, 10, -2 }, { 0, 10, 0 }, { -674, 10, -2 }, { -386, 10, -2 }, { 187, 10, -2 }, { 26, 10, -2 }, { -211, 10, -2 }, { -124, 10, -2 }, { -18, 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 { 1395472, 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 { 3341, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 122, 57, 136, 186, 127, 205, 132, 116, 83, 177, 203, 199, 37, 16, 185, 121, 9, 129, 196, 99, 39, 72, 167, 152, 165, 195, 198, 11, 102, 138, 60, 59, 126, 179, 183, 188, 176, 117, 110, 36, 154, 161, 33, 25, 4, 38, 21, 63, 70, 76, 24, 200, 92, 184, 55, 84, 58, 168, 87, 194, 158, 191, 105, 52, 174, 67, 197, 208, 142, 172, 180, 169, 90, 178, 81, 15, 166, 5, 28, 118, 204, 96, 131, 135, 20, 150, 193, 151, 80, 98, 171, 123, 107, 181, 114, 153, 88, 32, 74, 173, 54, 201, 7, 144, 100, 65, 62, 182, 12, 77, 143, 73, 47, 82, 53, 141, 159, 147, 93, 97, 157, 17, 3, 206, 106, 104, 14, 148, 146, 8, 48, 119, 26, 108, 156, 18, 115, 35, 207, 187, 78, 86, 202, 56, 27, 75, 140, 30, 112, 51, 66, 23, 189, 95, 44, 2, 170, 45, 130, 139, 34, 42, 163, 31, 46, 6, 175, 149, 103, 68, 91, 133, 10, 160, 164, 13, 29, 50, 71, 134, 125, 79, 109, 120, 113, 124, 101, 190, 49, 155, 85, 89, 22, 94, 145, 162, 40, 64, 19, 61, 128, 192, 41, 137, 69, 43, 111 } } } } }, 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 { "39", "1 -0.19", "13 0.27", "14 0.27", "15 0.72", "16 0.11", "18 -0.24", "19 -0.15", "2 -0.19", "20 -0.02", "21 0.16", "22 0.57", "23 0.19", "24 0.19", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.19", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.57", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.53", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.51", "7 0.33", "8 -0.57", "9 -0.62" } }, { 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 { 62, 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 { "8", "1 4 acceptor", "1 6 donor", "4 6 8 9 15 cation", "5 7 16 17 18 19 rings", "6 20 23 24 26 27 28 rings", "6 25 29 30 31 32 33 rings", "6 5 10 11 12 13 14 rings", "6 8 9 15 16 17 21 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }