PC-Compounds ::= { { id { id cid 13714119 }, 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 }, element { cl, 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, 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, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 30, 16, 24, 31, 25, 32, 11, 12, 15, 13, 14, 16, 15, 17, 16, 20, 41, 15, 19, 19, 45, 46, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 18, 21, 19, 22, 23, 26, 24, 42, 25, 43, 27, 28, 25, 29, 44, 30, 47, 48, 49, 50, 30, 51, 52, 53, 54, 55, 56, 57 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { -10402, 10, -3 }, { -40673, 10, -4 }, { 70894, 10, -4 }, { 80898, 10, -4 }, { 4823, 10, -4 }, { -23511, 10, -4 }, { 26754, 10, -4 }, { -4564, 10, -3 }, { 22634, 10, -4 }, { 40354, 10, -4 }, { -4732, 10, -4 }, { -226, 10, -4 }, { -18532, 10, -4 }, { -13491, 10, -4 }, { 18434, 10, -4 }, { -3711, 10, -3 }, { 39908, 10, -4 }, { 45097, 10, -4 }, { 35859, 10, -4 }, { -59454, 10, -4 }, { 48847, 10, -4 }, { 58868, 10, -4 }, { -65923, 10, -4 }, { 62554, 10, -4 }, { 67574, 10, -4 }, { -66722, 10, -4 }, { -79711, 10, -4 }, { -58356, 10, -4 }, { -80508, 10, -4 }, { -87005, 10, -4 }, { 73262, 10, -4 }, { 88853, 10, -4 }, { -1566, 10, -4 }, { -5337, 10, -4 }, { 6826, 10, -4 }, { -1497, 10, -4 }, { -25534, 10, -4 }, { -18212, 10, -4 }, { -17148, 10, -4 }, { -12179, 10, -4 }, { -41287, 10, -4 }, { 45095, 10, -4 }, { 63074, 10, -4 }, { -62179, 10, -4 }, { 47931, 10, -4 }, { 33198, 10, -4 }, { -84806, 10, -4 }, { -64824, 10, -4 }, { -54023, 10, -4 }, { -50394, 10, -4 }, { -86084, 10, -4 }, { 63916, 10, -4 }, { 80136, 10, -4 }, { 77859, 10, -4 }, { 88366, 10, -4 }, { 85544, 10, -4 }, { 99227, 10, -4 } }, y { { -4035, 10, -4 }, { -18263, 10, -4 }, { -22402, 10, -4 }, { 3505, 10, -4 }, { 2173, 10, -4 }, { -344, 10, -3 }, { -596, 10, -3 }, { 2066, 10, -4 }, { 17649, 10, -4 }, { 33099, 10, -4 }, { 13061, 10, -4 }, { -11583, 10, -4 }, { 9338, 10, -4 }, { -12413, 10, -4 }, { 4709, 10, -4 }, { -7366, 10, -4 }, { -3586, 10, -4 }, { 9457, 10, -4 }, { 1967, 10, -3 }, { 703, 10, -4 }, { -14073, 10, -4 }, { 11819, 10, -4 }, { 6643, 10, -4 }, { -11807, 10, -4 }, { 1152, 10, -4 }, { -6698, 10, -4 }, { 5174, 10, -4 }, { 14624, 10, -4 }, { -817, 10, -3 }, { -2232, 10, -4 }, { -26381, 10, -4 }, { 3567, 10, -4 }, { 22268, 10, -4 }, { 15198, 10, -4 }, { -18353, 10, -4 }, { -15011, 10, -4 }, { 17363, 10, -4 }, { 8406, 10, -4 }, { -22733, 10, -4 }, { -9465, 10, -4 }, { 9169, 10, -4 }, { -2429, 10, -3 }, { 2183, 10, -3 }, { -11101, 10, -4 }, { 35909, 10, -4 }, { 40052, 10, -4 }, { 9797, 10, -4 }, { 18002, 10, -4 }, { 23556, 10, -4 }, { 8605, 10, -4 }, { -13881, 10, -4 }, { -29486, 10, -4 }, { -34884, 10, -4 }, { -18228, 10, -4 }, { -6147, 10, -4 }, { 11483, 10, -4 }, { 5514, 10, -4 } }, z { { -555, 10, -3 }, { 11352, 10, -4 }, { -5549, 10, -4 }, { -4641, 10, -4 }, { 4947, 10, -4 }, { 686, 10, -3 }, { 1458, 10, -4 }, { 1044, 10, -4 }, { 3977, 10, -4 }, { 302, 10, -3 }, { 7088, 10, -4 }, { 5059, 10, -4 }, { 1651, 10, -4 }, { 12577, 10, -4 }, { 3424, 10, -4 }, { 6819, 10, -4 }, { -16, 10, -4 }, { 424, 10, -4 }, { 2462, 10, -4 }, { -658, 10, -4 }, { -204, 10, -3 }, { -1131, 10, -4 }, { -1148, 10, -3 }, { -3595, 10, -4 }, { -314, 10, -3 }, { 8647, 10, -4 }, { -13001, 10, -4 }, { -21598, 10, -4 }, { 7125, 10, -4 }, { -3698, 10, -4 }, { -19039, 10, -4 }, { 7202, 10, -4 }, { 2049, 10, -4 }, { 17829, 10, -4 }, { 10025, 10, -4 }, { -528, 10, -3 }, { 4187, 10, -4 }, { -9271, 10, -4 }, { 12523, 10, -4 }, { 23061, 10, -4 }, { -4723, 10, -4 }, { -2415, 10, -4 }, { -745, 10, -4 }, { 17464, 10, -4 }, { -3075, 10, -4 }, { 4802, 10, -4 }, { -21427, 10, -4 }, { -2977, 10, -3 }, { -16978, 10, -4 }, { -26106, 10, -4 }, { 14505, 10, -4 }, { -23818, 10, -4 }, { -18945, 10, -4 }, { -24713, 10, -4 }, { 12221, 10, -4 }, { 13999, 10, -4 }, { 4349, 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 "00D142C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 133235, 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 { 50782, 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 { "10029044 110 14996866402394010486", "10076449 9 18408886235684101329", "10299344 5 17418093222224002591", "10391435 84 18340766031112988810", "10670039 82 18334290934428864393", "11135609 127 17313674866804225636", "11386260 185 18408603690696597316", "11408170 108 16988573346692512534", "12082328 90 18201439143504329917", "12089408 11 17060623300594815745", "12522641 24 16988555849797309632", "12664476 115 17967808362682532653", "12741549 16 17822284696650303932", "12758862 11 18114181973696409593", "12838862 33 18341038684564165098", "13008946 282 17131260389971806344", "13811026 1 18335421261607510986", "13974486 27 17604154826055757173", "14068700 675 16272210804070038329", "14150022 121 11170179949081245031", "14251764 46 14418130721323655889", "14400156 413 18270676588749196536", "14617042 71 10809642419410708790", "14933364 13 18186800297178869793", "150020 25 18187359927222837421", "15183329 4 18409165489872329745", "15198563 99 18113897101253576861", "15247644 1 16630529530979281495", "15419008 47 18113612391976477357", "15439362 3 17170692248672619404", "15461852 350 14923952271617726857", "15510794 2 18260551156261452235", "15849732 13 18040154033082731383", "16120349 18 17988921211177297280", "1754911 235 18334005104808217167", "19611394 137 16588885593788735865", "2026 5 17702110153955246302", "21792961 116 18333732403716475617", "23559900 14 18410293657242570240", "23576562 1 16516549831091838999", "249057 3 18342175600228665342", "3004659 81 18260266369374352408", "3092352 35 14562529592026531329", "335352 9 18410295830184460290", "4073 2 17822859817311232394", "4874694 18 18412543228680768362", "5219985 9 16702301248062665969", "54076057 255 15140687994604484636", "5758199 1 13912321283560384569", "58083652 198 18202008771741903745", "59682541 35 10447923975712240375", "59755656 215 18113335284474311450", "6081469 158 18114180826127569588", "9663363 56 18411698795529408200", "9953998 17 10592040268122237933" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61292, 10, -2 }, { 3292, 10, -2 }, { 208, 10, -2 }, { 123, 10, -2 }, { 2562, 10, -2 }, { 31, 10, -2 }, { 49, 10, -2 }, { -627, 10, -2 }, { 931, 10, -2 }, { -412, 10, -2 }, { 29, 10, -2 }, { 104, 10, -2 }, { -22, 10, -2 }, { 329, 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 { 1314419, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3405, 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, 50, 25, 22, 24, 29, 21, 26, 19, 8, 6, 41, 10, 13, 38, 12, 48, 7, 18, 17, 3, 5, 36, 51, 28, 27, 35, 42, 16, 33, 47, 43, 45, 39, 32, 44, 9, 20, 49, 37, 14, 23, 40, 11, 31, 15, 30, 4, 46, 34, 2 } } } } }, 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 -0.18", "10 -0.9", "11 0.37", "12 0.37", "13 0.3", "14 0.3", "15 0.72", "16 0.69", "17 0.31", "19 0.41", "2 -0.57", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.14", "24 0.08", "25 0.08", "26 -0.15", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.36", "30 0.18", "31 0.28", "32 0.28", "4 -0.36", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.4", "46 0.4", "47 0.15", "5 -0.84", "51 0.15", "6 -0.66", "7 -0.62", "8 -0.55", "9 -0.62" } }, { 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 { 72, 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 { "10", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 donor", "4 5 7 9 15 cation", "6 17 18 21 22 24 25 rings", "6 20 23 26 27 29 30 rings", "6 5 6 11 12 13 14 rings", "6 7 9 15 17 18 19 rings" } } }, count { heavy-atom 32, 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 6 } } }