PC-Compounds ::= { { id { id cid 18568066 }, 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 21, 22, 14, 27, 30, 28, 31, 23, 9, 12, 14, 20, 22, 22, 23, 45, 10, 13, 32, 11, 33, 34, 12, 15, 16, 35, 36, 37, 17, 18, 38, 19, 39, 20, 40, 41, 19, 42, 43, 21, 44, 24, 25, 26, 28, 46, 27, 47, 29, 29, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, 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, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 32, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 7317, 10, -4 }, { -36658, 10, -4 }, { 7059, 10, -3 }, { 55976, 10, -4 }, { 16216, 10, -4 }, { -39564, 10, -4 }, { -2717, 10, -4 }, { 20312, 10, -4 }, { -37417, 10, -4 }, { -40975, 10, -4 }, { -49065, 10, -4 }, { -47654, 10, -4 }, { -46405, 10, -4 }, { -34656, 10, -4 }, { -56495, 10, -4 }, { -5368, 10, -3 }, { -25976, 10, -4 }, { -62699, 10, -4 }, { -61283, 10, -4 }, { -12613, 10, -4 }, { -9059, 10, -4 }, { 8222, 10, -4 }, { 2357, 10, -3 }, { 37431, 10, -4 }, { 40234, 10, -4 }, { 4763, 10, -3 }, { 60631, 10, -4 }, { 53237, 10, -4 }, { 63435, 10, -4 }, { 67033, 10, -4 }, { 45082, 10, -4 }, { -26918, 10, -4 }, { -31913, 10, -4 }, { -46512, 10, -4 }, { -5701, 10, -3 }, { -44771, 10, -4 }, { -44429, 10, -4 }, { -5741, 10, -3 }, { -52874, 10, -4 }, { -24597, 10, -4 }, { -31008, 10, -4 }, { -68599, 10, -4 }, { -66151, 10, -4 }, { -1507, 10, -3 }, { 2716, 10, -3 }, { 31977, 10, -4 }, { 45322, 10, -4 }, { 73569, 10, -4 }, { 59839, 10, -4 }, { 63583, 10, -4 }, { 76136, 10, -4 }, { 49069, 10, -4 }, { 37437, 10, -4 }, { 40932, 10, -4 } }, y { { -35261, 10, -4 }, { -20593, 10, -4 }, { -10312, 10, -4 }, { 34924, 10, -4 }, { 6109, 10, -4 }, { -3203, 10, -4 }, { -15943, 10, -4 }, { -13674, 10, -4 }, { 3376, 10, -4 }, { 18256, 10, -4 }, { 17743, 10, -4 }, { 5415, 10, -4 }, { -281, 10, -3 }, { -15491, 10, -4 }, { 28018, 10, -4 }, { 3157, 10, -4 }, { -22857, 10, -4 }, { 25768, 10, -4 }, { 13434, 10, -4 }, { -25421, 10, -4 }, { -3658, 10, -3 }, { -20071, 10, -4 }, { -1228, 10, -4 }, { 3495, 10, -4 }, { 17158, 10, -4 }, { -5736, 10, -4 }, { -1305, 10, -4 }, { 2159, 10, -3 }, { 12358, 10, -4 }, { -24125, 10, -4 }, { 4381, 10, -3 }, { 2526, 10, -4 }, { 2415, 10, -3 }, { 22551, 10, -4 }, { -1797, 10, -4 }, { 2103, 10, -4 }, { -13489, 10, -4 }, { 37623, 10, -4 }, { -6262, 10, -4 }, { -1783, 10, -3 }, { -32334, 10, -4 }, { 33642, 10, -4 }, { 11849, 10, -4 }, { -45177, 10, -4 }, { -18617, 10, -4 }, { 23966, 10, -4 }, { -16292, 10, -4 }, { 15812, 10, -4 }, { -2661, 10, -3 }, { -27198, 10, -4 }, { -29836, 10, -4 }, { 53998, 10, -4 }, { 4304, 10, -3 }, { 4245, 10, -3 } }, z { { 8581, 10, -4 }, { 11345, 10, -4 }, { 527, 10, -3 }, { 956, 10, -4 }, { -10801, 10, -4 }, { -3909, 10, -4 }, { -5361, 10, -4 }, { 134, 10, -3 }, { -17143, 10, -4 }, { -1511, 10, -3 }, { -254, 10, -3 }, { 3887, 10, -4 }, { -27913, 10, -4 }, { 307, 10, -4 }, { 3062, 10, -4 }, { 16176, 10, -4 }, { -961, 10, -3 }, { 15345, 10, -4 }, { 21857, 10, -4 }, { -3622, 10, -4 }, { 366, 10, -3 }, { 646, 10, -4 }, { -4288, 10, -4 }, { -1699, 10, -4 }, { -1584, 10, -4 }, { 609, 10, -4 }, { 3033, 10, -4 }, { 838, 10, -4 }, { 3148, 10, -4 }, { 4993, 10, -4 }, { -1473, 10, -4 }, { -20134, 10, -4 }, { -13312, 10, -4 }, { -23511, 10, -4 }, { -2534, 10, -3 }, { -37562, 10, -4 }, { -2921, 10, -3 }, { -1894, 10, -4 }, { 21458, 10, -4 }, { -19161, 10, -4 }, { -11904, 10, -4 }, { 19952, 10, -4 }, { 31445, 10, -4 }, { 6263, 10, -4 }, { 697, 10, -3 }, { -3352, 10, -4 }, { -24, 10, -4 }, { 5034, 10, -4 }, { 12871, 10, -4 }, { -4939, 10, -4 }, { 7094, 10, -4 }, { -1029, 10, -4 }, { 6333, 10, -4 }, { -11518, 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 "011B538200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1037463, 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 { "10930396 42 16877662375579740561", "11135609 201 18413389848075093971", "12013929 29 18271815639798218440", "12107183 9 18409724050591188218", "12422481 6 17530964674409354182", "13782708 43 11891321055141549704", "13885169 86 18412832382452037465", "14251764 75 18341901762268361577", "14790565 3 18409165541179899690", "15183329 4 18409721868594652054", "15357212 105 17897745377522271692", "16110190 28 18334018315136511693", "16112460 7 18411705412819075016", "18393751 57 18261403273641846995", "19302320 297 18339654355610582681", "20691028 202 18342176678497955449", "21756936 100 18201718440811614071", "21792965 301 18268730353887374704", "22889206 1 17316189242968983659", "25223398 141 17314497142376989780", "2748736 6 18342168981700114112", "2838139 119 18412540998637387879", "3178227 256 18261114011720038744", "4144715 1 18262807405603552066", "445580 125 18411982468469168846", "484985 159 11386357163452753195", "50677037 204 18192702564990245004", "5104073 3 18115018731988559842", "57724786 102 18198062478528347331", "613672 6 11095878250739407263", "636775 72 17981885552119770104", "7226269 152 18202002127179024058", "7970288 3 8718537299175556057", "9982175 41 15358527541835695183" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60339, 10, -2 }, { 2013, 10, -2 }, { 47, 10, -1 }, { 156, 10, -2 }, { 1241, 10, -2 }, { 76, 10, -2 }, { -41, 10, -2 }, { 1417, 10, -2 }, { 508, 10, -2 }, { 281, 10, -2 }, { 79, 10, -2 }, { -389, 10, -2 }, { 23, 10, -2 }, { -178, 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 { 1296415, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3367, 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 { 2, 43, 156, 28, 256, 205, 252, 169, 86, 123, 184, 1, 29, 132, 141, 77, 145, 22, 206, 62, 224, 229, 140, 199, 227, 124, 27, 67, 31, 136, 88, 120, 32, 47, 73, 69, 173, 63, 181, 107, 203, 187, 90, 76, 80, 30, 237, 11, 92, 95, 20, 112, 231, 150, 126, 99, 125, 246, 40, 249, 110, 147, 142, 217, 49, 121, 85, 257, 68, 153, 15, 34, 223, 219, 13, 233, 35, 195, 79, 146, 243, 74, 218, 41, 55, 248, 200, 42, 174, 222, 188, 26, 106, 148, 186, 149, 71, 66, 25, 208, 57, 102, 12, 103, 135, 189, 96, 60, 198, 94, 172, 78, 131, 212, 46, 177, 182, 179, 138, 137, 197, 3, 104, 87, 98, 114, 129, 83, 175, 38, 128, 48, 17, 93, 253, 232, 21, 23, 54, 82, 116, 244, 168, 164, 209, 251, 236, 230, 19, 194, 185, 238, 7, 64, 235, 176, 239, 161, 89, 51, 33, 170, 183, 155, 97, 5, 9, 36, 226, 166, 220, 70, 84, 58, 118, 24, 180, 241, 254, 160, 240, 245, 204, 75, 109, 108, 127, 228, 165, 16, 255, 50, 154, 210, 234, 59, 105, 10, 119, 111, 72, 81, 158, 144, 117, 113, 201, 45, 139, 130, 39, 8, 242, 44, 214, 163, 225, 151, 192, 247, 91, 52, 167, 14, 152, 196, 133, 101, 171, 202, 65, 191, 250, 211, 178, 215, 100, 193, 6, 56, 207, 221, 190, 61, 37, 134, 4, 159, 53, 213, 122, 162, 143, 18, 115, 216, 157 } } } } }, 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 -0.08", "10 0.14", "11 -0.14", "12 0.12", "14 0.57", "15 -0.15", "16 -0.15", "17 0.24", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.05", "21 -0.11", "22 0.44", "23 0.54", "24 0.09", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 -0.15", "3 -0.36", "30 0.28", "31 0.28", "38 0.15", "39 0.15", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.48", "7 -0.57", "8 -0.49", "9 0.3" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 7 20 21 22 rings", "5 6 9 10 11 12 rings", "6 11 12 15 16 18 19 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 31, 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 } } }