PC-Compounds ::= { { id { id cid 204109 }, 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 }, element { s, f, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 19, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 8, 20, 23, 18, 21, 14, 20, 14, 20, 36, 8, 9, 28, 29, 14, 30, 11, 13, 11, 12, 17, 31, 15, 16, 15, 32, 33, 18, 34, 19, 35, 19, 37, 22, 38, 39, 23, 24, 25, 26, 40, 27, 41, 27, 42, 43 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 14, 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 }, conformers { { x { { -5073, 10, -3 }, { 60466, 10, -4 }, { 33397, 10, -4 }, { -71426, 10, -4 }, { -73238, 10, -4 }, { -74382, 10, -4 }, { -44468, 10, -4 }, { -52067, 10, -4 }, { -2984, 10, -3 }, { -7513, 10, -4 }, { -21313, 10, -4 }, { -2286, 10, -4 }, { -247, 10, -2 }, { -66856, 10, -4 }, { -11015, 10, -4 }, { 11515, 10, -4 }, { 1216, 10, -4 }, { 20041, 10, -4 }, { 14901, 10, -4 }, { -6805, 10, -3 }, { 41536, 10, -4 }, { 55802, 10, -4 }, { 64665, 10, -4 }, { 60271, 10, -4 }, { 77999, 10, -4 }, { 73605, 10, -4 }, { 82468, 10, -4 }, { -48333, 10, -4 }, { -46278, 10, -4 }, { -48467, 10, -4 }, { -25348, 10, -4 }, { -31239, 10, -4 }, { -7218, 10, -4 }, { 15697, 10, -4 }, { -2593, 10, -4 }, { -84513, 10, -4 }, { 20898, 10, -4 }, { 41047, 10, -4 }, { 38055, 10, -4 }, { 53466, 10, -4 }, { 84899, 10, -4 }, { 77085, 10, -4 }, { 9285, 10, -3 } }, y { { 16086, 10, -4 }, { -7547, 10, -4 }, { -2925, 10, -4 }, { -16203, 10, -4 }, { 29433, 10, -4 }, { 6492, 10, -4 }, { -9776, 10, -4 }, { -1769, 10, -4 }, { -10428, 10, -4 }, { -1112, 10, -4 }, { -645, 10, -4 }, { -11653, 10, -4 }, { -20793, 10, -4 }, { -4906, 10, -4 }, { -21415, 10, -4 }, { -12119, 10, -4 }, { 865, 10, -3 }, { -2333, 10, -4 }, { 8031, 10, -4 }, { 18521, 10, -4 }, { 7393, 10, -4 }, { 6059, 10, -4 }, { -1465, 10, -4 }, { 12361, 10, -4 }, { -2689, 10, -4 }, { 11137, 10, -4 }, { 3614, 10, -4 }, { -20058, 10, -4 }, { -5911, 10, -4 }, { -3798, 10, -4 }, { 7363, 10, -4 }, { -28462, 10, -4 }, { -29603, 10, -4 }, { -20159, 10, -4 }, { 16829, 10, -4 }, { 5942, 10, -4 }, { 15939, 10, -4 }, { 712, 10, -3 }, { 17251, 10, -4 }, { 18232, 10, -4 }, { -8546, 10, -4 }, { 16037, 10, -4 }, { 266, 10, -3 } }, z { { -127, 10, -3 }, { 18227, 10, -4 }, { -206, 10, -3 }, { -5579, 10, -4 }, { 1268, 10, -4 }, { -2265, 10, -4 }, { 6068, 10, -4 }, { -4475, 10, -4 }, { 3246, 10, -4 }, { 5807, 10, -4 }, { 8369, 10, -4 }, { -2058, 10, -4 }, { -4489, 10, -4 }, { -4199, 10, -4 }, { -7132, 10, -4 }, { -4617, 10, -4 }, { 10884, 10, -4 }, { 503, 10, -4 }, { 8242, 10, -4 }, { -55, 10, -3 }, { 3493, 10, -4 }, { -66, 10, -3 }, { 7046, 10, -4 }, { -12273, 10, -4 }, { 3135, 10, -4 }, { -16182, 10, -4 }, { -8477, 10, -4 }, { 6429, 10, -4 }, { 16195, 10, -4 }, { -14625, 10, -4 }, { 14537, 10, -4 }, { -8559, 10, -4 }, { -13208, 10, -4 }, { -10648, 10, -4 }, { 16968, 10, -4 }, { -1995, 10, -4 }, { 12609, 10, -4 }, { 14463, 10, -4 }, { 113, 10, -4 }, { -18385, 10, -4 }, { 9136, 10, -4 }, { -25228, 10, -4 }, { -11522, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00031D4D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 747105, 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 { 35549, 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 18040722454961644185", "10299344 5 18113334219617723570", "106641 1 13334740141560920389", "10670039 82 18410287004982014413", "11135926 11 15770062726936052263", "11181472 205 18187932720993543516", "11315181 36 17275109469624593699", "11456790 92 14634860977709142036", "11719270 70 18202281382090906294", "12082328 90 18409448098747033567", "12236239 1 18259987115470544938", "13914758 101 18408886226524162306", "14251752 14 18410574002658354956", "14251757 52 18187928426158336996", "14251764 18 18186799188344084367", "14294032 229 18266466408017295528", "14849402 71 15936987339053129940", "14933364 13 17095240341610422342", "15183329 4 18410858767596137616", "15198563 99 17059787619623111336", "15276724 80 17748823008202453140", "15301273 46 13551184476949744484", "15419008 47 17275379898214828512", "15419008 91 17417511588662308184", "15461852 350 18342740758317821975", "15604295 49 18337951324760532068", "15716309 27 12103850059403693973", "15849732 13 16845573136252541436", "15927050 60 18411978087419086103", "16989713 51 17845365726091645175", "195137 175 18040721372176393220", "19611394 137 17969796366089824411", "20165401 70 11671520950151659844", "20281389 69 18260543441909370516", "21792961 116 18271816725833353618", "21859007 373 18201705246128879264", "22224240 67 14490470906465510185", "23559900 14 16916215714659999570", "23576562 1 18196932390854266421", "2838139 119 18411416237545861533", "3004659 81 18342177813044216688", "3009799 131 17561081410306433602", "3092352 35 18040152928717356946", "335352 9 18272368706487390348", "4073 2 17676212398275410682", "44555599 121 18041287629402774100", "5758199 1 15430034370325655776", "59521270 166 18410575063921511428", "59682541 35 11819278879825062308", "5969126 39 14261356829928219811", "59755656 215 17988931063605258278", "59755656 520 18040708208334181331", "6328613 192 18260269689094110069", "9953998 17 12396298154498164845", "9980921 7 18041275462931699269" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52963, 10, -2 }, { 2606, 10, -2 }, { 195, 10, -2 }, { 11, 10, -1 }, { 1216, 10, -2 }, { 34, 10, -2 }, { 3, 10, -2 }, { 993, 10, -2 }, { -506, 10, -2 }, { -395, 10, -2 }, { -31, 10, -2 }, { 164, 10, -2 }, { 6, 10, -2 }, { -12, 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 { 115493, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2919, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 465, 359, 601, 167, 221, 181, 38, 154, 272, 462, 243, 241, 295, 103, 82, 22, 46, 271, 133, 257, 2, 429, 213, 387, 411, 360, 130, 212, 48, 469, 262, 542, 558, 63, 123, 352, 30, 358, 576, 258, 437, 341, 345, 172, 426, 273, 535, 227, 15, 110, 569, 477, 361, 228, 20, 377, 67, 450, 320, 3, 339, 152, 137, 439, 425, 232, 147, 560, 420, 505, 151, 306, 230, 353, 335, 66, 224, 139, 5, 337, 423, 19, 85, 23, 191, 69, 300, 259, 525, 515, 237, 7, 125, 350, 6, 51, 331, 260, 70, 248, 457, 473, 75, 108, 185, 94, 239, 180, 522, 111, 88, 308, 195, 565, 98, 484, 234, 93, 301, 432, 553, 8, 307, 604, 174, 303, 13, 447, 100, 581, 419, 78, 188, 282, 529, 261, 236, 17, 163, 187, 56, 254, 62, 59, 65, 107, 567, 583, 96, 4, 9, 68, 309, 18, 72, 413, 122, 263, 219, 204, 267, 79, 90, 121, 197, 41, 76, 99, 14, 77, 35, 92, 269, 81, 545, 89, 175, 42, 145, 40, 330, 39, 157, 44, 317, 37, 29, 36, 292, 416, 25, 165, 229, 521, 153, 10, 105, 104, 415, 86, 201, 12, 217, 141, 118, 136, 594, 50, 233, 73, 203, 323, 34, 95, 549, 453, 374, 57, 161, 26, 21, 28, 84, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.37", "11 -0.15", "13 -0.15", "14 0.57", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.19", "20 0.77", "21 0.42", "22 -0.14", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.49", "7 0.14", "8 0.29", "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 { 56, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 1 6 8 14 20 rings", "6 10 12 16 17 18 19 rings", "6 22 23 24 25 26 27 rings", "6 9 10 11 12 13 15 rings" } } }, count { heavy-atom 27, 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 } } }