PC-Compounds ::= { { id { id cid 3179720 }, 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 }, element { o, o, o, o, n, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 34, 35, 35, 35 }, aid2 { 16, 19, 24, 27, 25, 27, 11, 16, 45, 17, 18, 19, 8, 9, 21, 28, 10, 28, 12, 13, 36, 14, 37, 38, 15, 39, 40, 15, 41, 42, 43, 44, 17, 46, 47, 20, 48, 49, 21, 22, 23, 50, 51, 24, 52, 26, 53, 25, 26, 54, 55, 56, 29, 30, 31, 33, 57, 34, 58, 33, 34, 35, 59, 60, 61, 62, 63 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -16816, 10, -4 }, { 8694, 10, -4 }, { -50828, 10, -4 }, { -36407, 10, -4 }, { -35312, 10, -4 }, { -11636, 10, -4 }, { 24123, 10, -4 }, { 29737, 10, -4 }, { 32079, 10, -4 }, { 44204, 10, -4 }, { -41309, 10, -4 }, { -36773, 10, -4 }, { -56419, 10, -4 }, { -45689, 10, -4 }, { -58476, 10, -4 }, { -23477, 10, -4 }, { -19322, 10, -4 }, { -19204, 10, -4 }, { 2421, 10, -4 }, { -23503, 10, -4 }, { 9642, 10, -4 }, { -35783, 10, -4 }, { -15064, 10, -4 }, { -39297, 10, -4 }, { -31063, 10, -4 }, { -18861, 10, -4 }, { -48926, 10, -4 }, { 42464, 10, -4 }, { 5342, 10, -3 }, { 51083, 10, -4 }, { 66467, 10, -4 }, { 74774, 10, -4 }, { 6175, 10, -3 }, { 77132, 10, -4 }, { 86176, 10, -4 }, { -38716, 10, -4 }, { -38652, 10, -4 }, { -26147, 10, -4 }, { -6098, 10, -3 }, { -61109, 10, -4 }, { -4775, 10, -3 }, { -40762, 10, -4 }, { -6729, 10, -3 }, { -60061, 10, -4 }, { -39695, 10, -4 }, { -13477, 10, -4 }, { -28034, 10, -4 }, { -12968, 10, -4 }, { -27836, 10, -4 }, { 8066, 10, -4 }, { 6135, 10, -4 }, { -42439, 10, -4 }, { -5533, 10, -4 }, { -12413, 10, -4 }, { -49289, 10, -4 }, { -5712, 10, -3 }, { 41069, 10, -4 }, { 68623, 10, -4 }, { 59791, 10, -4 }, { 87238, 10, -4 }, { 90071, 10, -4 }, { 83079, 10, -4 }, { 94289, 10, -4 } }, y { { 7883, 10, -4 }, { -8001, 10, -4 }, { -24336, 10, -4 }, { -42602, 10, -4 }, { 20637, 10, -4 }, { 3429, 10, -4 }, { 12283, 10, -4 }, { 7211, 10, -4 }, { 15556, 10, -4 }, { 12441, 10, -4 }, { 21621, 10, -4 }, { 34177, 10, -4 }, { 23447, 10, -4 }, { 45271, 10, -4 }, { 38424, 10, -4 }, { 138, 10, -2 }, { 14941, 10, -4 }, { -7971, 10, -4 }, { 2089, 10, -4 }, { -17453, 10, -4 }, { 14209, 10, -4 }, { -15556, 10, -4 }, { -28054, 10, -4 }, { -24527, 10, -4 }, { -34957, 10, -4 }, { -36995, 10, -4 }, { -35813, 10, -4 }, { 7486, 10, -4 }, { 3001, 10, -4 }, { -1992, 10, -4 }, { 3609, 10, -4 }, { -5741, 10, -4 }, { -6359, 10, -4 }, { -757, 10, -4 }, { -10402, 10, -4 }, { 12617, 10, -4 }, { 33057, 10, -4 }, { 36434, 10, -4 }, { 20584, 10, -4 }, { 17462, 10, -4 }, { 52892, 10, -4 }, { 50275, 10, -4 }, { 42029, 10, -4 }, { 40562, 10, -4 }, { 25747, 10, -4 }, { 24118, 10, -4 }, { 15896, 10, -4 }, { -1333, 10, -3 }, { -433, 10, -3 }, { 22875, 10, -4 }, { 16502, 10, -4 }, { -7454, 10, -4 }, { -29533, 10, -4 }, { -45237, 10, -4 }, { -32519, 10, -4 }, { -4288, 10, -3 }, { -2617, 10, -4 }, { 7447, 10, -4 }, { -10205, 10, -4 }, { -209, 10, -4 }, { -2107, 10, -4 }, { -18451, 10, -4 }, { -14372, 10, -4 } }, z { { -6547, 10, -4 }, { 22463, 10, -4 }, { -8707, 10, -4 }, { -14963, 10, -4 }, { -577, 10, -4 }, { 2013, 10, -3 }, { 12657, 10, -4 }, { 1743, 10, -4 }, { 22773, 10, -4 }, { 1836, 10, -3 }, { -13654, 10, -4 }, { -2099, 10, -3 }, { -12857, 10, -4 }, { -1548, 10, -3 }, { -10646, 10, -4 }, { 191, 10, -3 }, { 16422, 10, -4 }, { 25497, 10, -4 }, { 19129, 10, -4 }, { 14679, 10, -4 }, { 13515, 10, -4 }, { 8397, 10, -4 }, { 11095, 10, -4 }, { -1481, 10, -4 }, { -5054, 10, -4 }, { 1055, 10, -4 }, { -17233, 10, -4 }, { 578, 10, -3 }, { -2294, 10, -4 }, { -15122, 10, -4 }, { 2645, 10, -4 }, { -18025, 10, -4 }, { -22979, 10, -4 }, { -5212, 10, -4 }, { -26427, 10, -4 }, { -19327, 10, -4 }, { -3174, 10, -3 }, { -19648, 10, -4 }, { -22415, 10, -4 }, { -4981, 10, -4 }, { -23061, 10, -4 }, { -7061, 10, -4 }, { -16048, 10, -4 }, { -14, 10, -4 }, { 7033, 10, -4 }, { 17455, 10, -4 }, { 2299, 10, -3 }, { 32765, 10, -4 }, { 31202, 10, -4 }, { 20014, 10, -4 }, { 3416, 10, -4 }, { 11158, 10, -4 }, { 16094, 10, -4 }, { -1775, 10, -4 }, { -2768, 10, -3 }, { -15483, 10, -4 }, { -19309, 10, -4 }, { 12586, 10, -4 }, { -32953, 10, -4 }, { -125, 10, -3 }, { -32411, 10, -4 }, { -3318, 10, -3 }, { -2023, 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 "003084C800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 767443, 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 { 55979, 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 { "10952577 141 17968948465556165541", "11200772 48 18336829701732936421", "11410812 94 18334292081432597684", "11621639 307 16805325509435056604", "12717326 150 16056332626041093750", "1361 87 18060422408917432984", "13690498 29 18336836384617360632", "13757389 114 18261672572027824469", "13782708 43 18201721816566140390", "14004919 189 14405175201325387621", "14856354 85 17532108231734086843", "14910302 57 18200589336225860938", "14930077 153 18041289871227678253", "15131766 46 15430037668781736164", "15198563 99 18263347227495214429", "15530120 55 18116169925121229164", "15629462 23 17132114633207283857", "15664458 18 18261099795974797591", "15803439 3 18268416941944566399", "17627616 140 18339090294099940658", "17980427 26 16589694653155910011", "18603816 31 16128654163416116711", "21033650 10 18259981595672536299", "21223535 225 17385735707784818020", "21307412 95 18201728306261594804", "22122407 14 13768466679439449078", "22393880 68 18341610434636609242", "24771750 20 17833258732890386637", "25025965 108 16198182713612838990", "3610482 184 17748825185581780592", "4015057 19 17275096245679155544", "44880568 143 18408606981295692972", "484985 159 17703802422271249771", "508706 21 18337676416144667066", "6608658 132 17676477329122506045", "6697151 62 17274813620310163552" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66692, 10, -2 }, { 1985, 10, -2 }, { 524, 10, -2 }, { 271, 10, -2 }, { 4454, 10, -2 }, { 11, 10, -1 }, { -3, 10, -1 }, { -391, 10, -2 }, { 1658, 10, -2 }, { -1587, 10, -2 }, { 327, 10, -2 }, { 161, 10, -2 }, { -7, 10, -2 }, { 295, 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 { 1446003, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3658, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 255, 206, 92, 158, 193, 151, 203, 84, 141, 9, 149, 236, 163, 245, 129, 24, 111, 117, 239, 221, 61, 205, 71, 57, 186, 91, 195, 146, 224, 16, 126, 50, 217, 229, 132, 176, 168, 93, 100, 127, 110, 75, 128, 89, 219, 164, 48, 188, 242, 46, 194, 191, 235, 78, 198, 234, 241, 144, 192, 179, 113, 152, 240, 247, 139, 63, 170, 43, 5, 21, 90, 32, 120, 256, 260, 70, 59, 238, 130, 25, 190, 96, 133, 27, 202, 210, 208, 121, 162, 171, 99, 154, 135, 214, 60, 65, 41, 178, 26, 97, 215, 102, 155, 243, 187, 223, 189, 20, 174, 118, 177, 160, 54, 258, 254, 86, 225, 251, 98, 213, 150, 109, 257, 44, 36, 161, 11, 143, 204, 80, 228, 22, 3, 124, 182, 138, 259, 199, 94, 72, 147, 134, 87, 252, 35, 34, 211, 18, 115, 196, 227, 116, 237, 58, 209, 55, 159, 142, 200, 114, 40, 82, 47, 23, 157, 77, 173, 222, 38, 73, 148, 185, 42, 140, 125, 122, 79, 201, 8, 232, 45, 231, 95, 249, 85, 181, 83, 10, 184, 169, 131, 6, 248, 76, 207, 69, 62, 136, 88, 153, 112, 123, 216, 145, 105, 218, 74, 68, 101, 226, 53, 119, 107, 183, 29, 167, 156, 244, 12, 49, 104, 172, 180, 81, 7, 212, 17, 106, 31, 250, 253, 165, 67, 103, 246, 2, 28, 233, 19, 230, 64, 220, 14, 175, 4, 56, 37, 52, 51, 66, 13, 15, 137, 197, 33, 39, 108, 30, 166 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 -0.23", "11 0.3", "16 0.57", "17 0.36", "18 0.44", "19 0.57", "2 -0.57", "20 -0.14", "21 0.32", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 -0.15", "27 0.56", "28 0.46", "29 0.05", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "34 -0.15", "35 0.14", "4 -0.36", "45 0.37", "5 -0.73", "52 0.15", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "7 0.58", "8 -0.71", "9 -0.42" } }, { 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 { 116, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 8 10 28 cation", "5 11 12 13 14 15 rings", "5 3 4 24 25 27 rings", "5 7 8 9 10 28 rings", "6 20 22 23 24 25 26 rings", "6 29 30 31 32 33 34 rings" } } }, count { heavy-atom 35, 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 2 } } }