PC-Compounds ::= { { id { id cid 56548143 }, 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 }, element { s, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 23, 23, 23, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 22, 24, 15, 23, 14, 15, 26, 29, 25, 10, 13, 14, 21, 24, 24, 25, 43, 11, 15, 30, 12, 31, 32, 13, 16, 17, 18, 19, 33, 20, 34, 21, 35, 36, 20, 37, 38, 22, 39, 40, 41, 42, 26, 27, 28, 44, 29, 45, 46 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 15, below 30, parity any, 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 }, conformers { { x { { -25977, 10, -4 }, { 45845, 10, -4 }, { 8178, 10, -4 }, { 37434, 10, -4 }, { -6792, 10, -3 }, { -39552, 10, -4 }, { 26545, 10, -4 }, { -17659, 10, -4 }, { -41153, 10, -4 }, { 33636, 10, -4 }, { 45252, 10, -4 }, { 45928, 10, -4 }, { 34821, 10, -4 }, { 13831, 10, -4 }, { 39041, 10, -4 }, { 55598, 10, -4 }, { 33174, 10, -4 }, { 6589, 10, -4 }, { 54065, 10, -4 }, { 42928, 10, -4 }, { -676, 10, -3 }, { -93, 10, -2 }, { 51562, 10, -4 }, { -28326, 10, -4 }, { -46132, 10, -4 }, { -60646, 10, -4 }, { -68641, 10, -4 }, { -81664, 10, -4 }, { -80698, 10, -4 }, { 26769, 10, -4 }, { 54774, 10, -4 }, { 42645, 10, -4 }, { 64124, 10, -4 }, { 24745, 10, -4 }, { 5145, 10, -4 }, { 12465, 10, -4 }, { 61507, 10, -4 }, { 41868, 10, -4 }, { -2406, 10, -4 }, { 43707, 10, -4 }, { 58877, 10, -4 }, { 56671, 10, -4 }, { -47869, 10, -4 }, { -65526, 10, -4 }, { -90632, 10, -4 }, { -87799, 10, -4 } }, y { { -19989, 10, -4 }, { -25901, 10, -4 }, { 6948, 10, -4 }, { -2028, 10, -3 }, { 542, 10, -4 }, { 7443, 10, -4 }, { 2195, 10, -4 }, { -7343, 10, -4 }, { -5684, 10, -4 }, { -5987, 10, -4 }, { 2534, 10, -4 }, { 13469, 10, -4 }, { 13214, 10, -4 }, { -3, 10, -3 }, { -18065, 10, -4 }, { 23345, 10, -4 }, { 22935, 10, -4 }, { -12048, 10, -4 }, { 3309, 10, -3 }, { 32889, 10, -4 }, { -13653, 10, -4 }, { -20975, 10, -4 }, { -37821, 10, -4 }, { -9983, 10, -4 }, { 258, 10, -3 }, { 5749, 10, -4 }, { 13304, 10, -4 }, { 12699, 10, -4 }, { 4819, 10, -4 }, { -9232, 10, -4 }, { -2787, 10, -4 }, { 6862, 10, -4 }, { 23583, 10, -4 }, { 23049, 10, -4 }, { -10668, 10, -4 }, { -21134, 10, -4 }, { 40935, 10, -4 }, { 40571, 10, -4 }, { -26672, 10, -4 }, { -44267, 10, -4 }, { -35297, 10, -4 }, { -43158, 10, -4 }, { -8935, 10, -4 }, { 186, 10, -2 }, { 17415, 10, -4 }, { 1481, 10, -4 } }, z { { -20275, 10, -4 }, { 12983, 10, -4 }, { -12451, 10, -4 }, { -7785, 10, -4 }, { -4765, 10, -4 }, { 15128, 10, -4 }, { 1123, 10, -4 }, { 681, 10, -4 }, { -4387, 10, -4 }, { 11258, 10, -4 }, { 166, 10, -2 }, { 6393, 10, -4 }, { -2091, 10, -4 }, { -4019, 10, -4 }, { 4141, 10, -4 }, { 5338, 10, -4 }, { -11846, 10, -4 }, { 1568, 10, -4 }, { -4519, 10, -4 }, { -13034, 10, -4 }, { -4992, 10, -4 }, { -164, 10, -2 }, { 7501, 10, -4 }, { -6533, 10, -4 }, { 5993, 10, -4 }, { 5465, 10, -4 }, { 13725, 10, -4 }, { 8217, 10, -4 }, { -3018, 10, -4 }, { 19134, 10, -4 }, { 17415, 10, -4 }, { 26322, 10, -4 }, { 1204, 10, -3 }, { -18644, 10, -4 }, { 12339, 10, -4 }, { 9, 10, -4 }, { -5575, 10, -4 }, { -20649, 10, -4 }, { -2247, 10, -3 }, { 3443, 10, -4 }, { -234, 10, -4 }, { 15559, 10, -4 }, { -11302, 10, -4 }, { 22616, 10, -4 }, { 11964, 10, -4 }, { -10442, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035EDB2F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 659737, 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 { 45759, 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 { "10319926 262 15791729681814395125", "10411042 1 18046903776558890506", "10554248 39 18201992201768118359", "11475781 23 15195561295573635503", "12107183 9 18271238309840252018", "12107698 1 18263364694219708985", "12342043 65 15792556453838610234", "125118 31 18341334401705677025", "12596602 18 18333732446729621227", "13533116 47 18187649072188186322", "13540713 5 18199734990080141558", "13673619 4 17241329049736970998", "13785724 45 18053103917710726062", "13878862 14 18338497699622164469", "14294032 229 17417253277362232959", "14347424 109 18335135367141075577", "14739800 52 17845924243258436976", "15131766 46 18192146208138385133", "15183329 4 15698007323331346903", "15238133 3 18059006298191732272", "15348495 7 17894355505673931579", "15392192 104 16951143896692698945", "15475509 35 16009296622859759384", "1577012 14 18273213115065789285", "15840311 113 18334859394808742389", "173720 79 17917706882016731271", "17818456 19 17988923323741829418", "19309040 13 18264776639296878350", "20157964 124 18407762538367299809", "21130935 74 18260833696506402339", "21421861 104 18261944203212869856", "21781055 127 16845026605954012882", "22122407 14 18263093252730532057", "22956985 138 13047593793305987272", "23081809 10 18130498704703850623", "23559900 14 16916517964863396334", "25147074 1 18272358815188777206", "2748736 6 18201720639961509089", "3004659 81 18131636651566683766", "312425 54 16805604802520446457", "3178227 256 17530954822931218184", "3472631 163 18059298772173746397", "3610482 184 17917427679135437909", "3918712 181 17632578228352138625", "394071 54 17895187835564830884", "397830 11 17895768395485553003", "4073 2 18187930646123692635", "4516262 110 18335135449030888716", "45266715 3 12823297892885440124", "5104073 3 17822846627619445690", "57724786 102 18409164428625049854", "6058803 2 18125984186969563774", "86090 222 16371575765236285155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55637, 10, -2 }, { 2069, 10, -2 }, { 358, 10, -2 }, { 153, 10, -2 }, { 3999, 10, -2 }, { 49, 10, -2 }, { -19, 10, -2 }, { -1108, 10, -2 }, { 618, 10, -2 }, { -822, 10, -2 }, { -59, 10, -2 }, { -4, 10, -2 }, { 22, 10, -2 }, { -38, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1203876, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3073, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 151, 90, 66, 130, 252, 203, 191, 306, 74, 81, 255, 96, 285, 144, 240, 281, 139, 121, 157, 219, 312, 116, 34, 210, 30, 280, 138, 205, 54, 21, 247, 73, 40, 304, 58, 75, 140, 261, 169, 176, 164, 193, 200, 107, 182, 111, 222, 135, 98, 272, 295, 148, 226, 264, 177, 178, 8, 228, 120, 258, 299, 274, 145, 311, 85, 225, 82, 244, 189, 100, 276, 271, 172, 173, 187, 79, 268, 284, 155, 42, 198, 117, 134, 13, 41, 239, 161, 292, 317, 78, 109, 112, 297, 256, 87, 236, 141, 180, 294, 232, 221, 159, 131, 122, 83, 6, 242, 93, 94, 165, 65, 217, 303, 158, 250, 199, 170, 102, 5, 209, 267, 245, 49, 296, 38, 136, 254, 133, 163, 45, 269, 108, 114, 84, 283, 143, 175, 147, 104, 208, 53, 202, 153, 56, 128, 123, 246, 278, 62, 290, 233, 9, 300, 288, 25, 289, 213, 243, 15, 24, 273, 95, 188, 308, 61, 216, 99, 132, 230, 174, 125, 262, 11, 105, 266, 63, 192, 26, 265, 235, 60, 229, 92, 315, 46, 37, 186, 29, 106, 257, 127, 227, 279, 309, 183, 275, 220, 4, 32, 68, 313, 197, 55, 215, 196, 124, 214, 71, 167, 234, 310, 22, 286, 248, 223, 76, 69, 293, 251, 89, 179, 185, 97, 150, 206, 282, 142, 10, 307, 212, 181, 27, 88, 260, 149, 64, 211, 35, 14, 201, 7, 277, 263, 67, 298, 305, 17, 70, 249, 194, 80, 195, 72, 218, 231, 43, 20, 23, 152, 86, 314, 48, 57, 18, 184, 166, 101, 168, 16, 28, 47, 156, 126, 50, 110, 19, 207, 241, 77, 59, 118, 146, 91, 162, 316, 12, 204, 301, 160, 103, 113, 52, 33, 154, 287, 259, 238, 253, 224, 51, 190, 270, 44, 171, 39, 119, 137, 3, 2, 115, 36, 291, 129, 237, 31, 302 } } } } }, 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 -0.08", "10 0.36", "11 0.14", "12 -0.14", "13 0.12", "14 0.57", "15 0.66", "16 -0.15", "17 -0.15", "18 0.24", "19 -0.15", "2 -0.43", "20 -0.15", "21 0.05", "22 -0.11", "23 0.28", "24 0.44", "25 0.71", "26 0.05", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.57", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.28", "6 -0.57", "7 -0.48", "8 -0.57", "9 -0.49" } }, { 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 { 86, 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 6 acceptor", "1 9 donor", "5 1 8 21 22 24 rings", "5 5 26 27 28 29 rings", "5 7 10 11 12 13 rings", "6 12 13 16 17 19 20 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }