PC-Compounds ::= { { id { id cid 50886680 }, 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 { br, cl, s, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 14, 21, 17, 19, 9, 12, 10, 30, 18, 19, 31, 11, 13, 16, 10, 14, 11, 32, 15, 33, 34, 14, 35, 21, 22, 20, 36, 18, 23, 24, 20, 31, 27, 28, 37, 25, 38, 26, 39, 26, 40, 41, 29, 42, 29, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, double, triple, double, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 8, lbottom 36, right 20, rtop 19, rbottom 31, parity same, type planar } }, 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 { { 21174, 10, -4 }, { 40744, 10, -4 }, { -44104, 10, -4 }, { 27028, 10, -4 }, { 9406, 10, -4 }, { -30135, 10, -4 }, { -61266, 10, -4 }, { -12802, 10, -4 }, { 13973, 10, -4 }, { 5119, 10, -4 }, { -8269, 10, -4 }, { 30452, 10, -4 }, { -3948, 10, -4 }, { 9439, 10, -4 }, { 4518, 10, -3 }, { -26908, 10, -4 }, { -38534, 10, -4 }, { -31209, 10, -4 }, { -36503, 10, -4 }, { -37558, 10, -4 }, { 50654, 10, -4 }, { 53448, 10, -4 }, { -40501, 10, -4 }, { -25671, 10, -4 }, { -34913, 10, -4 }, { -2759, 10, -3 }, { 64397, 10, -4 }, { 67192, 10, -4 }, { 72667, 10, -4 }, { -304, 10, -4 }, { -50657, 10, -4 }, { -15479, 10, -4 }, { 24728, 10, -4 }, { 27753, 10, -4 }, { -7521, 10, -4 }, { -28591, 10, -4 }, { 49356, 10, -4 }, { -46205, 10, -4 }, { -19929, 10, -4 }, { -36317, 10, -4 }, { -23316, 10, -4 }, { 68821, 10, -4 }, { 73632, 10, -4 }, { 83368, 10, -4 }, { -8237, 10, -4 }, { -423, 10, -3 }, { 4828, 10, -4 } }, y { { -3058, 10, -3 }, { 13805, 10, -4 }, { 6595, 10, -4 }, { -10111, 10, -4 }, { 133, 10, -4 }, { 2802, 10, -4 }, { -28515, 10, -4 }, { -21903, 10, -4 }, { -1407, 10, -3 }, { -8817, 10, -4 }, { -12733, 10, -4 }, { 131, 10, -3 }, { -27156, 10, -4 }, { -23239, 10, -4 }, { 3885, 10, -4 }, { -26038, 10, -4 }, { 20566, 10, -4 }, { 16526, 10, -4 }, { -335, 10, -3 }, { -17358, 10, -4 }, { 9506, 10, -4 }, { 5, 10, -2 }, { 34124, 10, -4 }, { 26426, 10, -4 }, { 43719, 10, -4 }, { 39942, 10, -4 }, { 11744, 10, -4 }, { 2737, 10, -4 }, { 8359, 10, -4 }, { 5002, 10, -4 }, { -23809, 10, -4 }, { -9115, 10, -4 }, { 10083, 10, -4 }, { -371, 10, -4 }, { -34303, 10, -4 }, { -36755, 10, -4 }, { -3914, 10, -4 }, { 37146, 10, -4 }, { 23587, 10, -4 }, { 54269, 10, -4 }, { 47545, 10, -4 }, { 16113, 10, -4 }, { 95, 10, -4 }, { 10097, 10, -4 }, { 1062, 10, -3 }, { -302, 10, -3 }, { 12048, 10, -4 } }, z { { -2045, 10, -3 }, { 20683, 10, -4 }, { 10306, 10, -4 }, { 2219, 10, -4 }, { 20735, 10, -4 }, { -1104, 10, -3 }, { 219, 10, -4 }, { 1846, 10, -4 }, { 1989, 10, -4 }, { 114, 10, -2 }, { 11329, 10, -4 }, { -5592, 10, -4 }, { -7566, 10, -4 }, { -7494, 10, -4 }, { -4312, 10, -4 }, { 1797, 10, -4 }, { 1875, 10, -4 }, { -9329, 10, -4 }, { -135, 10, -3 }, { 188, 10, -4 }, { 722, 10, -3 }, { -15023, 10, -4 }, { 4954, 10, -4 }, { -17732, 10, -4 }, { -3526, 10, -4 }, { -14726, 10, -4 }, { 804, 10, -3 }, { -14203, 10, -4 }, { -2671, 10, -4 }, { 29979, 10, -4 }, { 238, 10, -4 }, { 18579, 10, -4 }, { -2324, 10, -4 }, { -16092, 10, -4 }, { -14954, 10, -4 }, { 2677, 10, -4 }, { -24073, 10, -4 }, { 13683, 10, -4 }, { -26506, 10, -4 }, { -1323, 10, -4 }, { -21206, 10, -4 }, { 16957, 10, -4 }, { -22539, 10, -4 }, { -2033, 10, -4 }, { 24928, 10, -4 }, { 36319, 10, -4 }, { 36608, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0308781800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1017584, 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 { 45749, 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 { "10165383 225 18200886089129074961", "10369192 42 17703796963072066758", "105312 117 18411698764578374668", "10670039 82 18407758149142818668", "10864689 126 18120373151631767756", "11059845 2 17829575441672083392", "11135609 149 16700915778229435476", "11578080 2 18269006288260780815", "11621639 148 17908134735712086555", "11796584 16 9727639405925092022", "12107698 1 18041277780778376828", "12422481 6 18116696432203224842", "12596602 18 16008751346427916824", "12788726 201 18114735023528699923", "12969540 114 17275098457924629830", "13383665 225 18337968817876219269", "13642711 20 17632293467360701788", "13726171 33 18340209583344681449", "14347329 18 18409165502958087736", "14675019 173 17765146564272494319", "14713325 29 18336553793149944387", "14955137 171 17903924697405573619", "15163728 17 18261960635251614746", "15183329 4 17748825237833538050", "15324884 4 17695886102113753211", "15419008 47 18199751508360253528", "15604295 49 18196373844292765148", "15961568 22 18408606985057215511", "15968369 153 18196090177821852548", "15975801 100 17749660780392208580", "16067690 210 17822010960428985584", "17974551 9 13628862529996094533", "19309040 13 17844244017313175949", "19315092 285 13986389914330435609", "19611394 137 17681284574859771027", "21033650 10 18188510011795195846", "21772528 278 17199700405321904889", "21859007 373 18271515460686430224", "21927370 108 18117855493711387627", "22122407 14 17605292859666455860", "22956985 138 16670233162906101131", "23536364 44 17703795790736178584", "23559900 14 17130995429444547114", "24771293 8 18341059541405317865", "25019877 29 17344923021135351935", "2838139 119 18408600345396510492", "392239 28 16081386153889747729", "397830 11 8213850437414977446", "4197921 191 18040719216592986076", "469060 322 18335433408455578107", "508706 21 18412255164374652536", "5283173 99 18342176674598301992", "550186 7 18408603677742746662", "57527585 21 18198035042466710821", "6700243 42 17693422044462568398", "7808743 9 18335981948588135361" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62793, 10, -2 }, { 1519, 10, -2 }, { 465, 10, -2 }, { 195, 10, -2 }, { 2008, 10, -2 }, { 212, 10, -2 }, { 67, 10, -2 }, { 574, 10, -2 }, { -186, 10, -2 }, { -794, 10, -2 }, { -193, 10, -2 }, { 113, 10, -2 }, { 55, 10, -2 }, { 239, 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 { 1339896, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3565, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 140, 46, 61, 96, 158, 78, 103, 139, 22, 148, 138, 180, 164, 101, 82, 204, 49, 111, 198, 66, 108, 35, 192, 187, 117, 210, 59, 13, 185, 67, 160, 183, 118, 122, 124, 135, 161, 190, 62, 69, 178, 159, 165, 94, 83, 191, 41, 95, 112, 169, 58, 26, 33, 143, 72, 11, 84, 123, 177, 81, 42, 119, 64, 45, 97, 115, 91, 116, 176, 79, 102, 104, 93, 200, 199, 87, 89, 71, 107, 125, 205, 188, 77, 189, 168, 31, 193, 70, 182, 27, 121, 14, 80, 75, 147, 142, 51, 128, 184, 56, 181, 99, 155, 173, 146, 109, 149, 90, 105, 195, 166, 209, 113, 197, 44, 137, 24, 136, 16, 206, 8, 151, 68, 179, 141, 154, 60, 163, 55, 85, 50, 196, 23, 47, 201, 25, 130, 129, 39, 150, 86, 114, 63, 194, 170, 9, 30, 133, 126, 144, 17, 174, 40, 37, 74, 21, 202, 88, 98, 57, 43, 175, 110, 208, 20, 131, 186, 127, 152, 157, 92, 38, 36, 12, 5, 100, 211, 18, 7, 73, 53, 32, 15, 48, 134, 65, 54, 52, 162, 156, 76, 34, 19, 28, 106, 153, 207, 120, 3, 167, 4, 29, 132, 10, 6, 203, 1, 171, 172, 145 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.11", "10 0.08", "11 -0.15", "12 0.42", "13 -0.15", "14 0.11", "15 -0.14", "16 -0.18", "17 0.04", "18 0.23", "19 0.33", "2 -0.18", "20 0.11", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.08", "30 0.28", "31 0.49", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.36", "6 -0.57", "7 -0.56", "8 0.03", "9 0.08" } }, { 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 { 6, 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 { "9", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 3 6 17 18 19 rings", "6 15 21 22 27 28 29 rings", "6 17 18 23 24 25 26 rings", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }