PC-Compounds ::= { { id { id cid 60423898 }, 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 }, element { s, s, o, o, o, 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, 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, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 18, 19, 21, 23, 12, 26, 29, 27, 30, 8, 11, 12, 20, 21, 9, 31, 32, 10, 33, 34, 11, 13, 14, 15, 16, 35, 17, 36, 18, 37, 38, 17, 39, 40, 41, 42, 20, 43, 44, 23, 22, 24, 25, 45, 26, 46, 28, 47, 27, 28, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -1153, 10, -4 }, { -41765, 10, -4 }, { 17566, 10, -4 }, { -809, 10, -3 }, { -33016, 10, -4 }, { 29162, 10, -4 }, { -18514, 10, -4 }, { 32826, 10, -4 }, { 42486, 10, -4 }, { 43553, 10, -4 }, { 35801, 10, -4 }, { 20632, 10, -4 }, { 51098, 10, -4 }, { 35452, 10, -4 }, { 14861, 10, -4 }, { 50799, 10, -4 }, { 43028, 10, -4 }, { 5704, 10, -4 }, { -10557, 10, -4 }, { -21, 10, -1 }, { -28778, 10, -4 }, { -29834, 10, -4 }, { -33081, 10, -4 }, { -18351, 10, -4 }, { -42342, 10, -4 }, { -19375, 10, -4 }, { -31883, 10, -4 }, { -43366, 10, -4 }, { 4298, 10, -4 }, { -46164, 10, -4 }, { 23737, 10, -4 }, { 37465, 10, -4 }, { 38365, 10, -4 }, { 52204, 10, -4 }, { 5711, 10, -3 }, { 29557, 10, -4 }, { 2312, 10, -3 }, { 9469, 10, -4 }, { 56617, 10, -4 }, { 42892, 10, -4 }, { -236, 10, -3 }, { 11401, 10, -4 }, { -15578, 10, -4 }, { -3951, 10, -4 }, { -37129, 10, -4 }, { -8844, 10, -4 }, { -51674, 10, -4 }, { -53401, 10, -4 }, { 12201, 10, -4 }, { 4767, 10, -4 }, { 6368, 10, -4 }, { -5244, 10, -3 }, { -5077, 10, -3 }, { -45191, 10, -4 } }, y { { 50235, 10, -4 }, { 22432, 10, -4 }, { 12152, 10, -4 }, { -3062, 10, -3 }, { -4267, 10, -3 }, { 8069, 10, -4 }, { 19822, 10, -4 }, { 11754, 10, -4 }, { 109, 10, -3 }, { -8227, 10, -4 }, { -393, 10, -3 }, { 15202, 10, -4 }, { -1984, 10, -3 }, { -11227, 10, -4 }, { 27755, 10, -4 }, { -27236, 10, -4 }, { -22956, 10, -4 }, { 34834, 10, -4 }, { 43042, 10, -4 }, { 33341, 10, -4 }, { 13117, 10, -4 }, { -128, 10, -3 }, { 367, 10, -2 }, { -914, 10, -3 }, { -7328, 10, -4 }, { -23049, 10, -4 }, { -29097, 10, -4 }, { -21237, 10, -4 }, { -23659, 10, -4 }, { -48047, 10, -4 }, { 12244, 10, -4 }, { 21678, 10, -4 }, { -3963, 10, -4 }, { 5463, 10, -4 }, { -2314, 10, -3 }, { -8226, 10, -4 }, { 34364, 10, -4 }, { 2471, 10, -3 }, { -36375, 10, -4 }, { -2883, 10, -3 }, { 28345, 10, -4 }, { 37691, 10, -4 }, { 51286, 10, -4 }, { 38457, 10, -4 }, { 46512, 10, -4 }, { -3984, 10, -4 }, { -1801, 10, -4 }, { -25247, 10, -4 }, { -31215, 10, -4 }, { -17831, 10, -4 }, { -17589, 10, -4 }, { -45473, 10, -4 }, { -45209, 10, -4 }, { -58953, 10, -4 } }, z { { -416, 10, -3 }, { -4937, 10, -4 }, { -18837, 10, -4 }, { 2647, 10, -4 }, { 179, 10, -4 }, { 1, 10, -1 }, { 6056, 10, -4 }, { 14838, 10, -4 }, { 20112, 10, -4 }, { 8488, 10, -4 }, { -2303, 10, -4 }, { -731, 10, -3 }, { 7773, 10, -4 }, { -14096, 10, -4 }, { -1201, 10, -4 }, { -4046, 10, -4 }, { -14898, 10, -4 }, { -10999, 10, -4 }, { 949, 10, -3 }, { 4694, 10, -4 }, { 1314, 10, -4 }, { 1025, 10, -4 }, { -1047, 10, -4 }, { 1984, 10, -4 }, { -215, 10, -4 }, { 1705, 10, -4 }, { 464, 10, -4 }, { -496, 10, -4 }, { 3888, 10, -4 }, { -1112, 10, -4 }, { 20936, 10, -4 }, { 14813, 10, -4 }, { 289, 10, -2 }, { 22603, 10, -4 }, { 16179, 10, -4 }, { -2267, 10, -3 }, { 1662, 10, -4 }, { 78, 10, -2 }, { -486, 10, -3 }, { -24041, 10, -4 }, { -14558, 10, -4 }, { -19922, 10, -4 }, { 14689, 10, -4 }, { 16899, 10, -4 }, { -3084, 10, -4 }, { 2883, 10, -4 }, { -731, 10, -4 }, { -142, 10, -3 }, { 4488, 10, -4 }, { 13151, 10, -4 }, { -4985, 10, -4 }, { 7489, 10, -4 }, { -10637, 10, -4 }, { -1181, 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 "0399FEDA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 979608, 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 { 45763, 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 { "10693767 8 17913748778128727879", "10940486 97 18190195490190828084", "1100329 8 18410295818075447193", "11014199 57 18410014364024628530", "11200772 71 17972629644219206644", "12422481 6 18269580315710247875", "12788726 201 18263371437207613120", "13402501 40 18054789477619850532", "138480 1 15744444822719971217", "14251757 5 18264788570742302868", "14508693 111 18114176467263239778", "14866123 147 17977664204314384210", "15297060 5 17911514299131903833", "15320294 125 17535741898172245210", "15320467 1 18266458694081042562", "15400415 2 17617659857044558820", "15927050 60 17115784419775936021", "17492 89 18338236088758408078", "19930381 70 17834114521834348483", "20764821 26 18337406953885138845", "20775438 99 17694179621591405765", "20775530 9 18267873950366818645", "21781051 124 18115325397217597233", "22113638 7 18335421210337585101", "22121540 332 18201996673462172956", "22223350 30 18271806865348195361", "23559900 14 18196095666589012013", "23572383 38 18269255984848159053", "238918 7 17912922790728130830", "3027735 51 17832411013156498821", "3052486 1 18189904123777391582", "3383291 50 18339077069873549897", "3882209 13 18052224531434762879", "463206 1 18409169909383354865", "4756261 7 17761184998334147648", "508706 21 18269271270647490510", "5265222 85 17689741670349932244", "5309563 4 17907864246828961815", "56633871 153 18340497737554244971", "581034 39 17689144622196856594", "602551 16 18050005498580907588", "613672 6 18268412676635878453", "6201320 77 15908874875963242950", "6433294 58 17761776569426797793", "653340 110 18122618354279934936", "9981440 41 17976547105185356617" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59751, 10, -2 }, { 1095, 10, -2 }, { 732, 10, -2 }, { 125, 10, -2 }, { 737, 10, -2 }, { 91, 10, -2 }, { -1, 10, -2 }, { -878, 10, -2 }, { 46, 10, -2 }, { -882, 10, -2 }, { -41, 10, -2 }, { 173, 10, -2 }, { 36, 10, -2 }, { 48, 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 { 1262937, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3396, 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, 178, 51, 6, 167, 131, 12, 194, 16, 144, 103, 125, 24, 96, 138, 198, 193, 197, 101, 26, 148, 132, 171, 123, 199, 135, 75, 183, 32, 65, 19, 30, 56, 150, 195, 110, 53, 35, 152, 55, 149, 15, 40, 169, 23, 88, 27, 87, 46, 124, 60, 133, 64, 9, 84, 57, 191, 151, 188, 130, 160, 166, 114, 47, 94, 161, 116, 81, 3, 36, 154, 99, 176, 147, 38, 112, 189, 42, 41, 190, 134, 108, 89, 34, 158, 50, 159, 100, 102, 196, 97, 18, 139, 20, 49, 185, 33, 92, 153, 67, 182, 45, 85, 17, 90, 180, 145, 172, 142, 186, 140, 44, 170, 136, 157, 2, 22, 63, 184, 155, 66, 72, 52, 175, 192, 107, 174, 165, 62, 69, 28, 95, 80, 122, 162, 13, 187, 115, 168, 179, 83, 4, 118, 113, 73, 82, 68, 54, 25, 14, 128, 141, 164, 173, 111, 126, 129, 48, 106, 78, 10, 59, 119, 29, 143, 5, 76, 11, 121, 43, 163, 61, 105, 137, 37, 77, 117, 156, 86, 8, 109, 181, 98, 7, 177, 71, 104, 70, 146, 21, 74, 31, 58, 79, 39, 91, 127, 120, 93 } } } } }, 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 -0.46", "10 -0.14", "11 0.12", "12 0.57", "13 -0.15", "14 -0.15", "15 0.06", "16 -0.15", "17 -0.15", "18 0.23", "19 0.41", "2 -0.08", "20 0.05", "21 0.33", "22 0.05", "23 -0.11", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.28", "3 -0.57", "30 0.28", "35 0.15", "36 0.15", "39 0.15", "4 -0.36", "40 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.36", "6 -0.48", "7 -0.57", "8 0.3", "9 0.14" } }, { 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 { 96, 10, -1 } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "4 1 15 18 19 hydrophobe", "5 2 7 20 21 23 rings", "5 6 8 9 10 11 rings", "6 10 11 13 14 16 17 rings", "6 22 24 25 26 27 28 rings" } } }, count { heavy-atom 30, 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 1 } } }