PC-Compounds ::= { { id { id cid 66761464 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18 }, aid2 { 19, 10, 11, 6, 7, 10, 11, 12, 13, 8, 14, 11, 20, 21, 9, 15, 10, 22, 23, 16, 24, 25, 17, 26, 27, 18, 28, 19, 29, 17, 30, 31, 19, 32 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { 46221, 10, -4 }, { 6215, 10, -4 }, { -13528, 10, -4 }, { 4222, 10, -4 }, { -28401, 10, -4 }, { 12864, 10, -4 }, { -9617, 10, -4 }, { 25425, 10, -4 }, { 25198, 10, -4 }, { 10766, 10, -4 }, { -17258, 10, -4 }, { -36784, 10, -4 }, { -33262, 10, -4 }, { 10309, 10, -4 }, { 35879, 10, -4 }, { -47245, 10, -4 }, { -45304, 10, -4 }, { 20809, 10, -4 }, { 33489, 10, -4 }, { -10359, 10, -4 }, { -13334, 10, -4 }, { 32052, 10, -4 }, { 27175, 10, -4 }, { -30779, 10, -4 }, { -40928, 10, -4 }, { -35692, 10, -4 }, { -25677, 10, -4 }, { 574, 10, -4 }, { 45623, 10, -4 }, { -5535, 10, -3 }, { -51631, 10, -4 }, { 19024, 10, -4 } }, y { { -28366, 10, -4 }, { 35124, 10, -4 }, { 10034, 10, -4 }, { 11739, 10, -4 }, { -1374, 10, -4 }, { 804, 10, -4 }, { 10737, 10, -4 }, { 5391, 10, -4 }, { 20282, 10, -4 }, { 23784, 10, -4 }, { 651, 10, -3 }, { -6232, 10, -4 }, { -5827, 10, -4 }, { -12652, 10, -4 }, { -3405, 10, -4 }, { -14058, 10, -4 }, { -13835, 10, -4 }, { -21619, 10, -4 }, { -17036, 10, -4 }, { 3801, 10, -4 }, { 20542, 10, -4 }, { 25021, 10, -4 }, { 23421, 10, -4 }, { -12425, 10, -4 }, { 2281, 10, -4 }, { 2855, 10, -4 }, { -12016, 10, -4 }, { -16301, 10, -4 }, { 258, 10, -4 }, { -19239, 10, -4 }, { -18813, 10, -4 }, { -32246, 10, -4 } }, z { { -3494, 10, -4 }, { 1878, 10, -4 }, { -14923, 10, -4 }, { 4591, 10, -4 }, { -1394, 10, -4 }, { 3171, 10, -4 }, { 857, 10, -3 }, { -78, 10, -3 }, { -2087, 10, -4 }, { 1644, 10, -4 }, { -3723, 10, -4 }, { -12292, 10, -4 }, { 11654, 10, -4 }, { 5132, 10, -4 }, { -2901, 10, -4 }, { -5152, 10, -4 }, { 8072, 10, -4 }, { 3008, 10, -4 }, { -974, 10, -4 }, { 16955, 10, -4 }, { 11712, 10, -4 }, { 4987, 10, -4 }, { -12368, 10, -4 }, { -19018, 10, -4 }, { -17771, 10, -4 }, { 17842, 10, -4 }, { 16525, 10, -4 }, { 8195, 10, -4 }, { -5972, 10, -4 }, { -10063, 10, -4 }, { 15272, 10, -4 }, { 4488, 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 "03FAB2F800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 439059, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2546, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11806522 49 18410856534508367306", "12107183 9 18198919011340032889", "12363563 72 18338239271344842786", "12553582 1 18264205812041308587", "12596599 1 17916041074112652419", "12892183 10 13183014112053303543", "13009979 54 17845667962037430610", "13140716 1 17837767099235181856", "13533116 47 18268713982320840923", "13544592 145 18113896070544969707", "13583140 156 14691434011521156170", "13911882 115 17753062875510614715", "13955234 65 18126285487430241121", "14251717 144 18337952406273515179", "14576447 43 18341615936299823934", "14767858 380 18263664947664077654", "15375462 189 18131353059165503299", "15477762 27 18410855481924810144", "15635459 17 18187080706629385275", "1813 80 18130801022613289638", "18186145 218 17530962488708758787", "193927 3 18129668491462051806", "19422 9 18202007642054116929", "200 152 18413669097667790739", "20291156 8 18342739576663459082", "20388580 30 18413389843051781718", "20645477 70 18336252557371375351", "20671657 53 18411704270341248331", "21452121 199 18335969879724583912", "21713013 43 17968093079932121535", "221357 26 18334290955602552823", "221490 88 18335424577401631722", "2255824 54 18197781209166650396", "23379529 103 18200602376047986158", "23402539 116 18267584603052885250", "23559900 14 18409157831914167457", "23596394 208 18114166558684107543", "2838139 119 15503235525724619998", "2871803 45 18113896052874691483", "3323516 105 18261111915264399203", "33824 294 18265049317695087896", "3421961 26 18412824711318342592", "458136 41 18048609410175134441", "46194498 28 17604149345539121655", "465052 167 18272937163238297063", "5486654 36 18263939764919116411", "6669772 16 18124325058815419948", "7364860 26 18340203115118242368", "7970288 3 18341612555940003518", "9709674 26 18262235642239796859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37118, 10, -2 }, { 878, 10, -2 }, { 308, 10, -2 }, { 1, 10, 0 }, { 524, 10, -2 }, { 125, 10, -2 }, { 1, 10, -1 }, { -777, 10, -2 }, { 87, 10, -2 }, { -302, 10, -2 }, { -6, 10, -2 }, { 88, 10, -2 }, { -6, 10, -2 }, { 22, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 797339, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2078, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 9, 18, 16, 11, 14, 12, 13, 15, 7, 8, 6, 17, 3, 10, 5, 19, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "24", "1 -0.18", "10 0.57", "11 0.57", "12 0.44", "13 0.44", "14 -0.15", "15 -0.15", "16 -0.29", "17 -0.29", "18 -0.15", "19 0.18", "2 -0.57", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.48", "5 -0.66", "6 0.12", "7 0.36", "8 -0.14", "9 0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 2 acceptor", "1 3 acceptor", "5 4 6 8 9 10 rings", "5 5 12 13 16 17 rings", "6 6 8 14 15 18 19 rings" } } }, count { heavy-atom 19, 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 2 } } }