PC-Compounds ::= { { id { id cid 69056963 }, 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 }, element { cl, s, o, o, o, o, o, 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, 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, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 31, 31, 31, 32, 33, 34, 35, 36, 36, 37, 38, 38, 39, 40, 40, 40, 41 }, aid2 { 21, 7, 8, 27, 40, 14, 20, 19, 52, 19, 32, 33, 17, 18, 19, 23, 30, 59, 26, 28, 62, 30, 41, 35, 41, 15, 16, 42, 17, 43, 44, 18, 45, 46, 47, 48, 49, 50, 21, 22, 24, 25, 51, 24, 25, 53, 54, 27, 55, 56, 57, 58, 32, 60, 61, 30, 34, 35, 33, 34, 38, 36, 37, 63, 39, 37, 64, 65, 39, 66, 67, 68, 69, 70, 71 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -33716, 10, -4 }, { 36687, 10, -4 }, { -43934, 10, -4 }, { -103871, 10, -4 }, { -98806, 10, -4 }, { 4962, 10, -3 }, { 25338, 10, -4 }, { 48698, 10, -4 }, { -82364, 10, -4 }, { 4294, 10, -4 }, { 50666, 10, -4 }, { 1141, 10, -4 }, { 20032, 10, -4 }, { -54753, 10, -4 }, { -66163, 10, -4 }, { -59355, 10, -4 }, { -78564, 10, -4 }, { -71841, 10, -4 }, { -95179, 10, -4 }, { -32079, 10, -4 }, { -26232, 10, -4 }, { -25847, 10, -4 }, { -7918, 10, -4 }, { -1415, 10, -3 }, { -13767, 10, -4 }, { 47075, 10, -4 }, { 41326, 10, -4 }, { 55817, 10, -4 }, { 23649, 10, -4 }, { 9823, 10, -4 }, { 46243, 10, -4 }, { 59745, 10, -4 }, { 55394, 10, -4 }, { 32517, 10, -4 }, { 28423, 10, -4 }, { 71921, 10, -4 }, { 69095, 10, -4 }, { 5109, 10, -3 }, { 42207, 10, -4 }, { 30886, 10, -4 }, { 6849, 10, -4 }, { -51837, 10, -4 }, { -62937, 10, -4 }, { -68597, 10, -4 }, { -61412, 10, -4 }, { -5133, 10, -3 }, { -86733, 10, -4 }, { -7658, 10, -3 }, { -69597, 10, -4 }, { -75363, 10, -4 }, { -30179, 10, -4 }, { -112795, 10, -4 }, { -9593, 10, -4 }, { -9009, 10, -4 }, { 55912, 10, -4 }, { 39703, 10, -4 }, { 48699, 10, -4 }, { 32362, 10, -4 }, { 9016, 10, -4 }, { 48213, 10, -4 }, { 64525, 10, -4 }, { 42449, 10, -4 }, { 28673, 10, -4 }, { 81632, 10, -4 }, { 76282, 10, -4 }, { 6174, 10, -3 }, { 46254, 10, -4 }, { 27761, 10, -4 }, { 3904, 10, -3 }, { 22413, 10, -4 }, { 142, 10, -4 } }, y { { 14944, 10, -4 }, { -65745, 10, -4 }, { -4809, 10, -4 }, { -539, 10, -3 }, { -23803, 10, -4 }, { 179, 10, -3 }, { -65011, 10, -4 }, { -72997, 10, -4 }, { -774, 10, -3 }, { 19441, 10, -4 }, { -28236, 10, -4 }, { 42221, 10, -4 }, { 56702, 10, -4 }, { -2878, 10, -4 }, { 4111, 10, -4 }, { -16378, 10, -4 }, { 5327, 10, -4 }, { -14845, 10, -4 }, { -13144, 10, -4 }, { 1281, 10, -4 }, { 10645, 10, -4 }, { -2053, 10, -4 }, { 13343, 10, -4 }, { 16676, 10, -4 }, { 3979, 10, -4 }, { -41822, 10, -4 }, { -49287, 10, -4 }, { -20997, 10, -4 }, { 33459, 10, -4 }, { 32081, 10, -4 }, { 24767, 10, -4 }, { -7158, 10, -4 }, { 13785, 10, -4 }, { 22712, 10, -4 }, { 46353, 10, -4 }, { -1005, 10, -4 }, { 12597, 10, -4 }, { 37488, 10, -4 }, { 48125, 10, -4 }, { -72606, 10, -4 }, { 54075, 10, -4 }, { 3557, 10, -4 }, { 14033, 10, -4 }, { -1527, 10, -4 }, { -23202, 10, -4 }, { -2107, 10, -3 }, { 9771, 10, -4 }, { 11947, 10, -4 }, { -9025, 10, -4 }, { -24692, 10, -4 }, { -9403, 10, -4 }, { -9434, 10, -4 }, { 23861, 10, -4 }, { 1277, 10, -4 }, { -47168, 10, -4 }, { -41765, 10, -4 }, { -5, 10, 0 }, { -44293, 10, -4 }, { 14662, 10, -4 }, { -20864, 10, -4 }, { -26332, 10, -4 }, { -23379, 10, -4 }, { 1277, 10, -3 }, { -571, 10, -3 }, { 20439, 10, -4 }, { 39495, 10, -4 }, { 57986, 10, -4 }, { -82905, 10, -4 }, { -72407, 10, -4 }, { -66694, 10, -4 }, { 62453, 10, -4 } }, z { { 29205, 10, -4 }, { 4554, 10, -4 }, { 8923, 10, -4 }, { 995, 10, -4 }, { -10968, 10, -4 }, { -6645, 10, -4 }, { -4489, 10, -4 }, { 774, 10, -4 }, { -6991, 10, -4 }, { -4804, 10, -4 }, { 636, 10, -4 }, { -215, 10, -4 }, { 3541, 10, -4 }, { -112, 10, -4 }, { 7287, 10, -4 }, { -5644, 10, -4 }, { -1511, 10, -4 }, { -14256, 10, -4 }, { -6075, 10, -4 }, { 5742, 10, -4 }, { 14267, 10, -4 }, { -6283, 10, -4 }, { -126, 10, -3 }, { 10766, 10, -4 }, { -9785, 10, -4 }, { -2981, 10, -4 }, { 8943, 10, -4 }, { -11103, 10, -4 }, { -1125, 10, -4 }, { -1966, 10, -4 }, { -2018, 10, -4 }, { -8095, 10, -4 }, { -3925, 10, -4 }, { -2995, 10, -4 }, { 1735, 10, -4 }, { -6331, 10, -4 }, { -3622, 10, -4 }, { 81, 10, -3 }, { 2656, 10, -4 }, { 19899, 10, -4 }, { 2468, 10, -4 }, { -854, 10, -3 }, { 10656, 10, -4 }, { 1639, 10, -3 }, { 2709, 10, -4 }, { -11443, 10, -4 }, { 4238, 10, -4 }, { -10023, 10, -4 }, { -23272, 10, -4 }, { -1749, 10, -3 }, { -13003, 10, -4 }, { 1477, 10, -4 }, { 1754, 10, -3 }, { -19178, 10, -4 }, { -6674, 10, -4 }, { -11107, 10, -4 }, { 17008, 10, -4 }, { 12772, 10, -4 }, { -12432, 10, -4 }, { -19016, 10, -4 }, { -15117, 10, -4 }, { 4237, 10, -4 }, { -5106, 10, -4 }, { -6912, 10, -4 }, { -1706, 10, -4 }, { 1653, 10, -4 }, { 486, 10, -3 }, { 18055, 10, -4 }, { 27153, 10, -4 }, { 23418, 10, -4 }, { 3936, 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 "041DB9C300000001" }, { 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 { 1031098, 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 { 8139, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11146346 29 18339936922179082166", "11374522 175 18409727352835339647", "11409948 41 18341040879245240655", "11478447 30 17901668164190606778", "12107183 9 18128276509488742936", "15160629 178 18272649027210623759", "15483637 11 17473829906572985396", "15890870 6 18335989748976544358", "19301676 85 18409174311171517163", "19301679 30 18341047415964106900", "19841028 212 18342457092670328688", "20609170 84 17171270561027824194", "21133410 58 18263921215023871410", "4149490 64 18268717298104080507", "4756088 132 18194396685133109018", "54728670 133 16182687794570339560", "59398613 513 18408880760207987031", "9555976 147 17130729200737074993", "9831232 110 18409720742896144719" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78936, 10, -2 }, { 2614, 10, -2 }, { 1129, 10, -2 }, { 133, 10, -2 }, { 6738, 10, -2 }, { 1959, 10, -2 }, { 81, 10, -2 }, { 1806, 10, -2 }, { -79, 10, -1 }, { -2874, 10, -2 }, { 363, 10, -2 }, { 126, 10, -2 }, { 64, 10, -2 }, { -311, 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 { 1682742, 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 { 4421, 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 { 1, 60, 49, 11, 57, 152, 138, 108, 4, 157, 191, 204, 133, 171, 50, 40, 169, 63, 62, 203, 126, 146, 160, 184, 123, 117, 144, 135, 199, 84, 129, 75, 145, 12, 154, 161, 198, 81, 162, 73, 35, 147, 155, 98, 95, 159, 74, 132, 88, 32, 120, 20, 202, 79, 196, 110, 86, 115, 61, 180, 94, 48, 76, 80, 200, 195, 52, 105, 82, 36, 106, 89, 39, 27, 194, 150, 122, 77, 197, 192, 167, 101, 72, 109, 127, 97, 149, 107, 103, 131, 10, 9, 30, 172, 164, 34, 139, 83, 91, 185, 42, 51, 190, 134, 24, 143, 176, 136, 96, 111, 116, 166, 119, 163, 165, 201, 175, 38, 125, 181, 114, 124, 3, 168, 71, 93, 6, 206, 137, 142, 99, 18, 112, 187, 25, 7, 156, 153, 17, 182, 44, 85, 186, 41, 189, 179, 113, 104, 8, 92, 78, 26, 15, 31, 128, 177, 87, 68, 193, 90, 64, 118, 28, 70, 158, 178, 66, 148, 130, 102, 21, 174, 188, 29, 183, 205, 173, 53, 46, 14, 33, 141, 47, 69, 140, 151, 56, 65, 100, 58, 59, 67, 13, 121, 43, 16, 23, 54, 5, 37, 170, 45, 55, 19, 2, 22 } } } } }, 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 { "50", "1 -0.18", "10 -0.6", "11 -0.9", "12 -0.62", "13 -0.62", "14 0.28", "17 0.3", "18 0.3", "19 0.78", "2 1.09", "20 0.08", "21 0.18", "22 -0.15", "23 0.1", "24 -0.15", "25 -0.15", "26 0.27", "27 0.11", "28 0.45", "3 -0.36", "30 0.41", "31 0.05", "32 -0.04", "33 0.09", "34 -0.15", "35 0.31", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.65", "40 0.11", "41 0.47", "5 -0.57", "51 0.15", "52 0.5", "53 0.15", "54 0.15", "59 0.4", "6 -0.28", "62 0.36", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.65", "71 0.15", "8 -0.65", "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 { 122, 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 { "16", "1 10 donor", "1 11 cation", "1 11 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 10 12 30 cation", "3 12 13 41 cation", "3 4 5 19 anion", "5 6 32 33 36 37 rings", "6 12 13 29 30 35 41 rings", "6 20 21 22 23 24 25 rings", "6 29 31 34 35 38 39 rings", "6 9 14 15 16 17 18 rings" } } }, count { heavy-atom 41, 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 3 } } }