PC-Compounds ::= { { id { id cid 165230 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 12, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 31 }, aid2 { 5, 8, 9, 10, 7, 11, 12, 13, 11, 14, 15, 16, 24, 25, 22, 23, 38, 26, 41, 42, 45, 46, 47, 24, 27, 28, 28, 29, 27, 31, 30, 31, 30, 43, 44, 23, 24, 32, 25, 33, 34, 26, 35, 36, 37, 29, 39, 30, 40 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 22, above 5, top 24, bottom 23, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 6, top 22, bottom 25, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 4, top 17, bottom 22, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 4, top 23, bottom 26, below 35, 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 }, conformers { { x { { -23569, 10, -4 }, { 42831, 10, -4 }, { 48662, 10, -4 }, { 716, 10, -4 }, { -23118, 10, -4 }, { -9755, 10, -4 }, { 28632, 10, -4 }, { -17785, 10, -4 }, { -39368, 10, -4 }, { -16691, 10, -4 }, { 39181, 10, -4 }, { 506, 10, -2 }, { 5056, 10, -3 }, { 38156, 10, -4 }, { 55583, 10, -4 }, { 58179, 10, -4 }, { -14639, 10, -4 }, { -10909, 10, -4 }, { -38886, 10, -4 }, { -47821, 10, -4 }, { -33778, 10, -4 }, { -10533, 10, -4 }, { -1817, 10, -4 }, { -11822, 10, -4 }, { 7816, 10, -4 }, { 20426, 10, -4 }, { -26923, 10, -4 }, { -5348, 10, -4 }, { -2439, 10, -3 }, { -35418, 10, -4 }, { -4877, 10, -3 }, { -5393, 10, -4 }, { 3191, 10, -4 }, { -19744, 10, -4 }, { 1051, 10, -3 }, { 17999, 10, -4 }, { 25907, 10, -4 }, { -3794, 10, -4 }, { 5277, 10, -4 }, { -58844, 10, -4 }, { -16369, 10, -4 }, { -42391, 10, -4 }, { -24534, 10, -4 }, { -41947, 10, -4 }, { 5508, 10, -3 }, { 41491, 10, -4 }, { 62561, 10, -4 } }, y { { -33465, 10, -4 }, { -985, 10, -4 }, { 13443, 10, -4 }, { -6048, 10, -4 }, { -21257, 10, -4 }, { -34565, 10, -4 }, { -651, 10, -3 }, { -26891, 10, -4 }, { -35051, 10, -4 }, { -46026, 10, -4 }, { 6732, 10, -4 }, { -14213, 10, -4 }, { 7303, 10, -4 }, { 20742, 10, -4 }, { 25725, 10, -4 }, { 3941, 10, -4 }, { 7614, 10, -4 }, { 2819, 10, -3 }, { 8059, 10, -4 }, { 29565, 10, -4 }, { 47436, 10, -4 }, { -16245, 10, -4 }, { -2672, 10, -3 }, { -5908, 10, -4 }, { -18204, 10, -4 }, { -14455, 10, -4 }, { 1346, 10, -3 }, { 16872, 10, -4 }, { 26197, 10, -4 }, { 34369, 10, -4 }, { 16895, 10, -4 }, { -11978, 10, -4 }, { -33455, 10, -4 }, { -848, 10, -3 }, { -22953, 10, -4 }, { -8639, 10, -4 }, { -23452, 10, -4 }, { -40843, 10, -4 }, { 14849, 10, -4 }, { 13378, 10, -4 }, { -3264, 10, -3 }, { -42528, 10, -4 }, { 51042, 10, -4 }, { 53178, 10, -4 }, { -19938, 10, -4 }, { 24955, 10, -4 }, { 30942, 10, -4 } }, z { { -14488, 10, -4 }, { 10308, 10, -4 }, { -14657, 10, -4 }, { 18366, 10, -4 }, { -3831, 10, -4 }, { 15735, 10, -4 }, { 15765, 10, -4 }, { -28083, 10, -4 }, { -17552, 10, -4 }, { -10003, 10, -4 }, { -3422, 10, -4 }, { 5172, 10, -4 }, { 20154, 10, -4 }, { -24534, 10, -4 }, { -6754, 10, -4 }, { -21306, 10, -4 }, { 6508, 10, -4 }, { -1273, 10, -4 }, { 794, 10, -3 }, { 643, 10, -4 }, { -6851, 10, -4 }, { 19, 10, -3 }, { 6833, 10, -4 }, { 11274, 10, -4 }, { 15042, 10, -4 }, { 7382, 10, -4 }, { 5173, 10, -4 }, { 2515, 10, -4 }, { 337, 10, -4 }, { -1936, 10, -4 }, { 5353, 10, -4 }, { -851, 10, -3 }, { -17, 10, -3 }, { 18413, 10, -4 }, { 24544, 10, -4 }, { -1565, 10, -4 }, { 4418, 10, -4 }, { 20164, 10, -4 }, { 251, 10, -3 }, { 7304, 10, -4 }, { -35903, 10, -4 }, { -23136, 10, -4 }, { -8789, 10, -4 }, { -8426, 10, -4 }, { 11758, 10, -4 }, { -32741, 10, -4 }, { -1126, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0002856E00000001" }, { 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 { -194262, 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 { 107271, 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 { "10871710 139 18336829796375028771", "12788726 201 18336825423882277395", "1454969 45 18410013213822752009", "14790565 3 18264211322468908265", "15131766 46 16082233950690805532", "15968369 153 18193282016360303689", "1813 80 17627229296802161822", "21641784 216 18267858561609792951", "22620623 9 17988639752367631275", "23227448 37 18342444946296931720", "23559900 14 17259611553284642931", "245318 6 17242202130673091228", "3388396 114 17688035623350990060", "340366 18 18125157131045353838", "38570 142 17096675170362710078", "6669772 16 17843112602652643438", "7288768 16 17095818701853949632", "9709674 26 16972787427051797633" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54831, 10, -2 }, { 1121, 10, -2 }, { 579, 10, -2 }, { 201, 10, -2 }, { 1403, 10, -2 }, { 161, 10, -2 }, { 91, 10, -2 }, { -953, 10, -2 }, { 271, 10, -2 }, { -78, 10, -1 }, { 265, 10, -2 }, { 173, 10, -2 }, { 113, 10, -2 }, { -308, 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 { 1120314, 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 { 3197, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 188, 179, 170, 193, 54, 121, 123, 73, 114, 83, 132, 217, 92, 130, 203, 72, 79, 215, 108, 189, 43, 185, 198, 192, 55, 146, 26, 143, 98, 155, 152, 32, 102, 139, 186, 137, 225, 154, 85, 209, 63, 86, 24, 140, 165, 17, 112, 190, 212, 111, 27, 90, 46, 220, 211, 91, 80, 128, 28, 178, 81, 7, 51, 107, 161, 2, 30, 53, 191, 127, 60, 145, 172, 201, 77, 87, 129, 118, 9, 184, 11, 196, 136, 89, 199, 40, 57, 106, 37, 221, 104, 10, 82, 206, 151, 18, 174, 50, 163, 74, 58, 93, 101, 213, 76, 20, 150, 78, 44, 200, 96, 8, 103, 59, 183, 49, 160, 158, 181, 131, 84, 177, 157, 16, 21, 205, 56, 138, 39, 75, 116, 171, 224, 34, 88, 109, 195, 166, 94, 144, 110, 6, 71, 52, 99, 169, 14, 134, 223, 29, 100, 141, 66, 45, 115, 197, 126, 65, 31, 167, 38, 219, 70, 214, 133, 64, 41, 113, 35, 182, 187, 42, 119, 69, 68, 122, 15, 207, 117, 208, 124, 67, 180, 148, 22, 202, 135, 5, 162, 23, 204, 194, 33, 175, 12, 13, 153, 48, 120, 3, 216, 25, 97, 218, 47, 125, 168, 61, 222, 176, 142, 36, 4, 149, 210, 19, 159, 105, 95, 156, 164, 173, 147, 62 } } } } }, 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 { "41", "1 1.51", "10 -0.7", "11 -0.54", "12 -0.77", "13 -0.7", "14 -0.77", "15 -0.77", "16 -0.7", "17 0.05", "18 -0.57", "19 -0.57", "2 1.51", "20 -0.62", "21 -0.9", "22 0.28", "23 0.28", "24 0.54", "25 0.28", "26 0.28", "27 0.11", "28 0.04", "29 0.23", "3 1.51", "30 0.41", "31 0.47", "38 0.4", "39 0.15", "4 -0.56", "40 0.15", "41 0.5", "42 0.5", "43 0.4", "44 0.4", "45 0.5", "46 0.5", "47 0.5", "5 -0.55", "6 -0.68", "7 -0.55", "8 -0.77", "9 -0.77" } }, { 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 { 9, 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 { "21", "1 10 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 21 cation", "1 21 donor", "1 4 acceptor", "1 6 acceptor", "1 6 donor", "1 8 acceptor", "1 9 acceptor", "3 17 18 28 cation", "3 17 19 27 cation", "3 19 20 31 cation", "4 1 8 9 10 anion", "4 3 14 15 16 anion", "5 17 18 27 28 29 rings", "5 4 22 23 24 25 rings", "6 19 20 27 29 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }