PC-Compounds ::= { { id { id cid 66025963 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 11, 12, 13, 13, 13 }, aid2 { 10, 12, 9, 21, 9, 11, 12, 6, 7, 8, 9, 7, 14, 15, 16, 17, 10, 18, 19, 11, 20, 13, 22, 23, 24 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 16328, 10, -4 }, { -24059, 10, -4 }, { -11737, 10, -4 }, { 26009, 10, -4 }, { -17858, 10, -4 }, { -22354, 10, -4 }, { -31347, 10, -4 }, { -7361, 10, -4 }, { -17453, 10, -4 }, { 6487, 10, -4 }, { 13289, 10, -4 }, { 28669, 10, -4 }, { 41389, 10, -4 }, { -17978, 10, -4 }, { -2521, 10, -3 }, { -40203, 10, -4 }, { -32902, 10, -4 }, { -8561, 10, -4 }, { -8461, 10, -4 }, { 9423, 10, -4 }, { -23753, 10, -4 }, { 39686, 10, -4 }, { 46388, 10, -4 }, { 48224, 10, -4 } }, y { { 7721, 10, -4 }, { 19273, 10, -4 }, { 13863, 10, -4 }, { -9427, 10, -4 }, { -322, 10, -3 }, { -13841, 10, -4 }, { -9586, 10, -4 }, { -7174, 10, -4 }, { 10707, 10, -4 }, { -5609, 10, -4 }, { -13613, 10, -4 }, { 1717, 10, -4 }, { 9188, 10, -4 }, { -23737, 10, -4 }, { -10959, 10, -4 }, { -3897, 10, -4 }, { -16584, 10, -4 }, { -17613, 10, -4 }, { -1126, 10, -4 }, { -22706, 10, -4 }, { 2849, 10, -3 }, { 19312, 10, -4 }, { 9885, 10, -4 }, { 4142, 10, -4 } }, z { { 10092, 10, -4 }, { 4751, 10, -4 }, { -13733, 10, -4 }, { -6657, 10, -4 }, { 1543, 10, -4 }, { -8059, 10, -4 }, { 3175, 10, -4 }, { 11422, 10, -4 }, { -3406, 10, -4 }, { 5663, 10, -4 }, { -3273, 10, -4 }, { -212, 10, -4 }, { -1307, 10, -4 }, { -7463, 10, -4 }, { -18111, 10, -4 }, { 585, 10, -4 }, { 11303, 10, -4 }, { 14624, 10, -4 }, { 20515, 10, -4 }, { -7679, 10, -4 }, { 1407, 10, -4 }, { -511, 10, -3 }, { 8408, 10, -4 }, { -8215, 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 "03EF79EB00000001" }, { 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 { 187778, 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 { 25427, 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 { "12162725 195 18114183068596291988", "12897270 3 18341604958041694299", "12932764 1 17917987295735534794", "13024252 1 16950000344433489283", "13380535 21 18340775818952689091", "13380536 127 17894900807073911929", "13839132 238 18188768349376660772", "14577589 140 12751250206841308051", "14614273 12 17968083188732922543", "15219456 202 18341897355383826894", "15310529 11 18273494559107667414", "15775835 57 17968091967403644680", "16945 1 18270671082077778787", "17844478 74 18339932600982447843", "18186145 218 18335987459131247030", "20201158 50 18413107290175585698", "20525323 117 18335419071263893263", "20653085 51 18266750086057930283", "20871999 31 18266442382486693735", "21501502 16 18337386041805425266", "22802520 49 18191314779594121814", "23402539 116 18115579482291068466", "23557571 272 18336833111842062822", "305870 269 17241598434311658674", "369184 2 11674884385599071995", "465052 167 14404053798797611223", "6333449 129 18410570665373930925", "8030462 33 17749104465666737818" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 25466, 10, -2 }, { 567, 10, -2 }, { 164, 10, -2 }, { 106, 10, -2 }, { 343, 10, -2 }, { 39, 10, -2 }, { 1, 10, -2 }, { 48, 10, -2 }, { -53, 10, -2 }, { -75, 10, -2 }, { -21, 10, -2 }, { -15, 10, -2 }, { 8, 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 { 519475, 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 { 1511, 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 { 1, 18, 6, 13, 19, 11, 21, 4, 14, 20, 17, 3, 8, 15, 9, 10, 5, 16, 12, 2, 7 } } } } }, 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 { "19", "1 -0.08", "10 -0.14", "11 0.08", "12 0.2", "13 0.18", "14 0.1", "15 0.1", "16 0.1", "17 0.1", "2 -0.65", "20 0.15", "21 0.5", "3 -0.57", "4 -0.57", "5 -0.09", "6 -0.2", "7 -0.2", "8 0.28", "9 0.72" } }, { 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 { 36, 10, -1 } }, { 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", "1 4 acceptor", "3 2 3 9 anion", "5 1 4 10 11 12 rings" } } }, count { heavy-atom 13, 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 1 } } }