PC-Compounds ::= { { id { id cid 60320699 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 23, 8, 10, 11, 6, 12, 13, 16, 23, 45, 7, 8, 28, 9, 29, 30, 31, 32, 10, 33, 34, 35, 36, 14, 15, 37, 38, 39, 16, 18, 40, 19, 41, 17, 20, 42, 21, 43, 21, 44, 22, 24, 46, 23, 25, 26, 47, 27, 48, 27, 49, 50 }, order { 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, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 28, 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 }, conformers { { x { { 1787, 10, -4 }, { 51762, 10, -4 }, { -36893, 10, -4 }, { -449, 10, -4 }, { 30017, 10, -4 }, { -14491, 10, -4 }, { -16858, 10, -4 }, { -22741, 10, -4 }, { -31734, 10, -4 }, { -39839, 10, -4 }, { -46679, 10, -4 }, { 5734, 10, -4 }, { 6758, 10, -4 }, { -59363, 10, -4 }, { -43744, 10, -4 }, { 2098, 10, -3 }, { 24698, 10, -4 }, { -69114, 10, -4 }, { -53494, 10, -4 }, { 38967, 10, -4 }, { -6618, 10, -3 }, { 48411, 10, -4 }, { 43746, 10, -4 }, { 43357, 10, -4 }, { 62062, 10, -4 }, { 56991, 10, -4 }, { 66308, 10, -4 }, { -17844, 10, -4 }, { -13197, 10, -4 }, { -11402, 10, -4 }, { -21521, 10, -4 }, { -192, 10, -2 }, { -33389, 10, -4 }, { -35236, 10, -4 }, { -37434, 10, -4 }, { -50454, 10, -4 }, { 723, 10, -4 }, { 16418, 10, -4 }, { 4278, 10, -4 }, { -61802, 10, -4 }, { -34031, 10, -4 }, { 17534, 10, -4 }, { -78981, 10, -4 }, { -51224, 10, -4 }, { 264, 10, -2 }, { -73771, 10, -4 }, { 36262, 10, -4 }, { 69484, 10, -4 }, { 60355, 10, -4 }, { 76902, 10, -4 } }, y { { -7777, 10, -4 }, { -22079, 10, -4 }, { -5492, 10, -4 }, { -9863, 10, -4 }, { -14505, 10, -4 }, { -13214, 10, -4 }, { -26247, 10, -4 }, { -1729, 10, -4 }, { -29535, 10, -4 }, { -18051, 10, -4 }, { 4515, 10, -4 }, { -9268, 10, -4 }, { -7349, 10, -4 }, { 2033, 10, -4 }, { 16966, 10, -4 }, { -4188, 10, -4 }, { 8587, 10, -4 }, { 12004, 10, -4 }, { 26936, 10, -4 }, { 11646, 10, -4 }, { 24456, 10, -4 }, { 1248, 10, -4 }, { -12793, 10, -4 }, { 24845, 10, -4 }, { 4022, 10, -4 }, { 27603, 10, -4 }, { 17226, 10, -4 }, { -14759, 10, -4 }, { -25741, 10, -4 }, { -34453, 10, -4 }, { 7012, 10, -4 }, { 1173, 10, -4 }, { -38654, 10, -4 }, { -31577, 10, -4 }, { -16868, 10, -4 }, { -20712, 10, -4 }, { -1461, 10, -4 }, { -7131, 10, -4 }, { -18924, 10, -4 }, { -7553, 10, -4 }, { 19208, 10, -4 }, { 16727, 10, -4 }, { 10085, 10, -4 }, { 36623, 10, -4 }, { -23938, 10, -4 }, { 32219, 10, -4 }, { 33081, 10, -4 }, { -3907, 10, -4 }, { 37868, 10, -4 }, { 19437, 10, -4 } }, z { { -15649, 10, -4 }, { -2504, 10, -4 }, { 368, 10, -4 }, { 7435, 10, -4 }, { -3337, 10, -4 }, { 7275, 10, -4 }, { -36, 10, -3 }, { 1346, 10, -4 }, { -715, 10, -4 }, { -6665, 10, -4 }, { 55, 10, -4 }, { 20617, 10, -4 }, { -4308, 10, -4 }, { 5301, 10, -4 }, { -5504, 10, -4 }, { -3039, 10, -4 }, { -1637, 10, -4 }, { 4987, 10, -4 }, { -5817, 10, -4 }, { -374, 10, -4 }, { -573, 10, -4 }, { -651, 10, -4 }, { -2229, 10, -4 }, { 1111, 10, -4 }, { 544, 10, -4 }, { 2303, 10, -4 }, { 202, 10, -3 }, { 17628, 10, -4 }, { -10665, 10, -4 }, { 4459, 10, -4 }, { 7887, 10, -4 }, { -8599, 10, -4 }, { -6561, 10, -4 }, { 9482, 10, -4 }, { -17306, 10, -4 }, { -606, 10, -3 }, { 26427, 10, -4 }, { 20513, 10, -4 }, { 25568, 10, -4 }, { 9807, 10, -4 }, { -9819, 10, -4 }, { -1402, 10, -4 }, { 9099, 10, -4 }, { -10175, 10, -4 }, { -4424, 10, -4 }, { -818, 10, -4 }, { 1356, 10, -4 }, { 349, 10, -4 }, { 3454, 10, -4 }, { 2953, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03986BBB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 94344, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40622, 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 18259708908716078977", "10050765 1 18410573977005771523", "10411042 1 17835523714049133846", "10554248 39 17489312936234444486", "10595046 47 18339919445265829846", "10674148 151 17894631449323641080", "10835480 77 18342454859229091560", "10906281 52 17417548942409209539", "11135609 201 18270409283412037609", "11578080 2 17273390963648173352", "12107183 9 18263916645068379666", "12788726 201 17418099767390607273", "12895836 83 18411416207570423659", "12895837 130 18263368147421296773", "13073987 5 18261673765437739186", "13167372 99 18409728465484960048", "13402501 40 18410292501865231813", "13673619 4 10953459621889819439", "13690498 29 17416395683751102623", "13785724 45 17980762632867547942", "13911987 19 16702026408483138951", "14251764 30 8574425422418959693", "14790565 3 18267587901746030857", "14933364 13 18410295808794266709", "15183329 4 18413103970028553433", "15238133 3 18114471149375434556", "15392192 104 14997151098115774401", "15400415 2 18412544335980360342", "15419008 145 18042955498727618104", "15604295 49 18056192716994366880", "16126227 98 18341899589400083713", "17980427 23 18187929550700739087", "18608769 82 18339364175789782019", "19611394 137 17969518159704467467", "20157964 124 18343868792670007246", "20281389 69 18335140869374138977", "20511986 3 17988353858581554322", "20691028 202 18411698751899915681", "20715895 44 18341332210586001376", "21033648 29 18129649928824122416", "21315764 268 18261952942844122069", "21421861 104 17750218254567464570", "21424621 283 18114183033751250891", "21756936 100 18113899386175463131", "21859007 373 17896876565213711349", "23559900 14 18201721713381735526", "23569914 2 17622392399107402433", "23569943 247 16662304270893409514", "249057 3 18342176614405852550", "2838139 119 18412257359044983669", "2916195 48 18335422361657215497", "3493558 16 18410580625361626452", "3633792 109 17846225410807885558", "4073 2 18187368783081723258", "4098825 35 18342457054063024275", "4144715 1 18336557091463457107", "4516262 110 17895182303905409911", "5104073 3 18113897182250721874", "5283173 99 18411417345066889496", "5385378 56 17313380093922938330", "57724786 102 17023757852009505668", "59682541 35 18187097144307932593", "5969126 39 18055347192541615871", "59755656 520 17240483619657560547", "6086070 43 17131826616377747898", "6327066 14 18337384955980598373", "636775 72 18267862955398942232", "7808743 9 18410288125788610985" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52897, 10, -2 }, { 1894, 10, -2 }, { 321, 10, -2 }, { 96, 10, -2 }, { 152, 10, -2 }, { 32, 10, -2 }, { -23, 10, -2 }, { 1408, 10, -2 }, { -21, 10, -2 }, { 129, 10, -2 }, { 22, 10, -2 }, { 17, 10, -2 }, { -23, 10, -2 }, { 55, 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 { 1151949, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2861, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 92, 101, 53, 156, 128, 105, 20, 61, 88, 8, 90, 127, 120, 148, 67, 91, 34, 169, 29, 86, 10, 111, 17, 130, 22, 144, 136, 121, 82, 129, 93, 64, 52, 131, 74, 145, 27, 9, 117, 62, 54, 109, 165, 73, 99, 6, 11, 80, 78, 138, 18, 174, 118, 160, 81, 5, 106, 42, 139, 119, 124, 125, 152, 154, 19, 15, 89, 102, 31, 68, 63, 35, 162, 146, 13, 163, 71, 4, 44, 23, 108, 95, 7, 142, 176, 157, 50, 55, 115, 113, 51, 59, 159, 12, 137, 84, 60, 70, 25, 32, 75, 77, 167, 37, 14, 100, 33, 40, 79, 85, 76, 132, 133, 166, 122, 170, 24, 114, 66, 38, 97, 49, 158, 172, 143, 39, 126, 94, 161, 147, 45, 36, 46, 140, 116, 87, 168, 175, 28, 69, 41, 104, 57, 3, 98, 47, 149, 56, 141, 135, 96, 173, 153, 134, 48, 72, 21, 110, 151, 2, 16, 150, 107, 58, 155, 123, 30, 164, 43, 26, 65, 103, 83, 112, 171 } } } } }, 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 -0.57", "10 0.37", "11 0.1", "12 0.3", "13 0.62", "14 -0.15", "15 -0.15", "16 0.12", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.03", "21 -0.15", "22 0.09", "23 0.54", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.84", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.54", "50 0.15", "6 0.3", "8 0.37" } }, { 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 { 52, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 5 donor", "6 11 14 15 18 19 21 rings", "6 20 22 24 25 26 27 rings", "6 3 6 7 8 9 10 rings", "6 5 16 17 20 22 23 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 2 } } }