PC-Compounds ::= { { id { id cid 69852493 }, 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 }, element { 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 20, 12, 8, 17, 18, 8, 13, 12, 16, 35, 20, 24, 19, 27, 9, 10, 12, 15, 29, 14, 19, 30, 31, 15, 22, 32, 33, 34, 21, 24, 36, 37, 38, 39, 40, 41, 25, 23, 23, 42, 43, 44, 45, 46, 47, 26, 48, 28, 49, 28, 50, 51 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3533, 10, -3 }, { -24762, 10, -4 }, { -38255, 10, -4 }, { -60378, 10, -4 }, { -19443, 10, -4 }, { 15074, 10, -4 }, { 64065, 10, -4 }, { -47321, 10, -4 }, { -42295, 10, -4 }, { -51249, 10, -4 }, { 56168, 10, -4 }, { -28164, 10, -4 }, { -6878, 10, -3 }, { 41074, 10, -4 }, { -6476, 10, -3 }, { -5367, 10, -4 }, { -36812, 10, -4 }, { -30458, 10, -4 }, { 62858, 10, -4 }, { 21729, 10, -4 }, { 183, 10, -3 }, { -83205, 10, -4 }, { 15641, 10, -4 }, { 1663, 10, -4 }, { 67352, 10, -4 }, { 73481, 10, -4 }, { 70076, 10, -4 }, { 74909, 10, -4 }, { -47835, 10, -4 }, { 58297, 10, -4 }, { 60558, 10, -4 }, { 36924, 10, -4 }, { 38884, 10, -4 }, { -7184, 10, -3 }, { -23605, 10, -4 }, { -45653, 10, -4 }, { -35518, 10, -4 }, { -28077, 10, -4 }, { -19859, 10, -4 }, { -33899, 10, -4 }, { -31278, 10, -4 }, { -3208, 10, -4 }, { -86666, 10, -4 }, { -84851, 10, -4 }, { -89249, 10, -4 }, { 21402, 10, -4 }, { -2868, 10, -4 }, { 66176, 10, -4 }, { 77136, 10, -4 }, { 7094, 10, -3 }, { 79653, 10, -4 } }, y { { 8806, 10, -4 }, { 15153, 10, -4 }, { -18495, 10, -4 }, { -10746, 10, -4 }, { 2735, 10, -4 }, { 1318, 10, -3 }, { -2701, 10, -4 }, { -7738, 10, -4 }, { 5172, 10, -4 }, { 15672, 10, -4 }, { 17587, 10, -4 }, { 8098, 10, -4 }, { -281, 10, -4 }, { 16694, 10, -4 }, { 12978, 10, -4 }, { 4093, 10, -4 }, { -28527, 10, -4 }, { -19536, 10, -4 }, { 4075, 10, -4 }, { 7164, 10, -4 }, { -1947, 10, -4 }, { -3541, 10, -4 }, { -432, 10, -4 }, { 11483, 10, -4 }, { -644, 10, -4 }, { -1312, 10, -3 }, { -14792, 10, -4 }, { -20393, 10, -4 }, { 2599, 10, -3 }, { 2192, 10, -3 }, { 24336, 10, -4 }, { 26845, 10, -4 }, { 12216, 10, -4 }, { 21085, 10, -4 }, { -28, 10, -2 }, { -34978, 10, -4 }, { -23883, 10, -4 }, { -3488, 10, -3 }, { -1763, 10, -3 }, { -12684, 10, -4 }, { -2967, 10, -3 }, { -7855, 10, -4 }, { 249, 10, -4 }, { -14365, 10, -4 }, { 915, 10, -4 }, { -5079, 10, -4 }, { 16594, 10, -4 }, { 51, 10, -2 }, { -17171, 10, -4 }, { -2006, 10, -3 }, { -30139, 10, -4 } }, z { { -7207, 10, -4 }, { 14074, 10, -4 }, { 3994, 10, -4 }, { 454, 10, -4 }, { -5113, 10, -4 }, { 3234, 10, -4 }, { -976, 10, -3 }, { 2253, 10, -4 }, { 2493, 10, -4 }, { 779, 10, -4 }, { 1173, 10, -4 }, { 4451, 10, -4 }, { -1179, 10, -4 }, { 3148, 10, -4 }, { -1097, 10, -4 }, { -5935, 10, -4 }, { -6317, 10, -4 }, { 16125, 10, -4 }, { 1875, 10, -4 }, { -6878, 10, -4 }, { -16185, 10, -4 }, { -3169, 10, -4 }, { -16738, 10, -4 }, { 3444, 10, -4 }, { 14103, 10, -4 }, { 14408, 10, -4 }, { -9072, 10, -4 }, { 2642, 10, -4 }, { 862, 10, -4 }, { -8682, 10, -4 }, { 8615, 10, -4 }, { 2822, 10, -4 }, { 12927, 10, -4 }, { -245, 10, -3 }, { -12571, 10, -4 }, { -6652, 10, -4 }, { -16152, 10, -4 }, { -4494, 10, -4 }, { 14182, 10, -4 }, { 23954, 10, -4 }, { 20215, 10, -4 }, { -23788, 10, -4 }, { -12838, 10, -4 }, { -3001, 10, -4 }, { 4796, 10, -4 }, { -24666, 10, -4 }, { 11814, 10, -4 }, { 23229, 10, -4 }, { 23796, 10, -4 }, { -18518, 10, -4 }, { 2643, 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 "0429DD4D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1064851, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40597, 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 { "10 15 17561078133916579064", "10076449 9 10737292334046723973", "10299344 5 17894912915156379274", "10319926 262 18342733039949977824", "10883706 142 12175621763945517036", "11315181 36 18342746251649526153", "11331351 85 17458063763601308092", "11524674 6 17917709115020132103", "11638347 137 18408606959255567875", "11719270 70 17989209235509441062", "13782708 43 18187643630902335530", "13885169 127 18335981986773634957", "13914758 101 18334576819708883321", "14347424 109 18413384359391699968", "14840074 17 16370719331476891786", "15183329 4 7925913694944153278", "15348495 7 18201434839614634296", "15352257 5 18040434382941793874", "16994733 274 11743844650897145078", "18608769 82 8214138547794640189", "19377110 9 14117525302919831372", "20281389 69 11671788152465650370", "21150785 3 8790885194326421156", "22224240 67 15841550773254570125", "23522609 53 17678767590827490460", "23559900 14 18269833284873314353", "23569943 247 17096354047957419754", "23576562 1 12902129642444796643", "34797466 226 11602821277313564944", "4073 2 17969507185593637696", "4098825 35 8574440828260805244", "445580 167 10015577290260883889", "5085150 59 18273495680242351311", "559249 180 18334013895925796035", "59755656 215 18040715844584923874", "59755656 520 18261106409485889743", "6081469 158 18334008394120630829" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53958, 10, -2 }, { 2514, 10, -2 }, { 216, 10, -2 }, { 127, 10, -2 }, { 1339, 10, -2 }, { 101, 10, -2 }, { 0, 10, 0 }, { 685, 10, -2 }, { -307, 10, -2 }, { 4, 10, -2 }, { -28, 10, -2 }, { 116, 10, -2 }, { 28, 10, -2 }, { -18, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 115221, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2964, 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, 26, 65, 56, 38, 24, 2, 29, 7, 40, 43, 66, 16, 46, 37, 67, 63, 60, 23, 11, 69, 21, 28, 27, 44, 68, 41, 54, 64, 61, 49, 5, 47, 12, 8, 53, 51, 17, 33, 20, 34, 19, 32, 13, 4, 58, 31, 30, 39, 36, 18, 48, 25, 55, 62, 35, 14, 57, 6, 42, 45, 15, 3, 52, 10, 9, 59, 22, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.36", "10 -0.15", "11 0.14", "12 0.54", "13 0.17", "14 0.28", "15 -0.15", "16 0.12", "17 0.37", "18 0.37", "19 0.17", "2 -0.57", "20 0.39", "21 -0.15", "22 0.14", "23 -0.15", "24 0.16", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "29 0.15", "3 -0.84", "34 0.15", "35 0.37", "4 -0.62", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "6 -0.62", "7 -0.62", "8 0.41", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "1 5 donor", "1 7 acceptor", "6 4 8 9 10 13 15 rings", "6 6 16 20 21 23 24 rings", "6 7 19 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 9 } } }