PC-Compounds ::= { { id { id cid 53557537 }, 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 }, element { o, o, 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, 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, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 12, 20, 9, 10, 11, 12, 13, 38, 17, 20, 41, 15, 18, 8, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 12, 36, 37, 14, 16, 15, 19, 20, 22, 39, 18, 21, 25, 24, 40, 23, 42, 24, 43, 26, 27, 44, 26, 45, 46, 47, 48, 49 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, 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, 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 }, conformers { { x { { 40407, 10, -4 }, { -2308, 10, -4 }, { 106, 10, -2 }, { 19799, 10, -4 }, { -21716, 10, -4 }, { -639, 10, -3 }, { -3635, 10, -4 }, { 6018, 10, -4 }, { 2448, 10, -4 }, { 17163, 10, -4 }, { 20122, 10, -4 }, { 28194, 10, -4 }, { 23376, 10, -4 }, { 13715, 10, -4 }, { -66, 10, -3 }, { 36839, 10, -4 }, { -27852, 10, -4 }, { -20062, 10, -4 }, { 17515, 10, -4 }, { -8256, 10, -4 }, { -41497, 10, -4 }, { 40641, 10, -4 }, { -47459, 10, -4 }, { 30979, 10, -4 }, { -2616, 10, -3 }, { -398, 10, -2 }, { -62021, 10, -4 }, { -4874, 10, -4 }, { -13491, 10, -4 }, { 853, 10, -4 }, { 9879, 10, -4 }, { -5267, 10, -4 }, { 8568, 10, -4 }, { 25388, 10, -4 }, { 21029, 10, -4 }, { 2704, 10, -3 }, { 14894, 10, -4 }, { 9856, 10, -4 }, { 44945, 10, -4 }, { 10102, 10, -4 }, { -27357, 10, -4 }, { -47426, 10, -4 }, { 5112, 10, -3 }, { 33937, 10, -4 }, { -20314, 10, -4 }, { -44333, 10, -4 }, { -67804, 10, -4 }, { -65369, 10, -4 }, { -64263, 10, -4 } }, y { { 13641, 10, -4 }, { -34933, 10, -4 }, { 2946, 10, -3 }, { 2603, 10, -4 }, { -23479, 10, -4 }, { -6712, 10, -4 }, { 46219, 10, -4 }, { 42243, 10, -4 }, { 40575, 10, -4 }, { 34572, 10, -4 }, { 24752, 10, -4 }, { 13254, 10, -4 }, { -9682, 10, -4 }, { -1926, 10, -3 }, { -16821, 10, -4 }, { -12283, 10, -4 }, { -12688, 10, -4 }, { -4365, 10, -4 }, { -31439, 10, -4 }, { -26077, 10, -4 }, { -10316, 10, -4 }, { -24462, 10, -4 }, { 556, 10, -4 }, { -3404, 10, -3 }, { 6515, 10, -4 }, { 8969, 10, -4 }, { 3199, 10, -4 }, { 57078, 10, -4 }, { 41807, 10, -4 }, { 35865, 10, -4 }, { 50985, 10, -4 }, { 37255, 10, -4 }, { 48257, 10, -4 }, { 41421, 10, -4 }, { 2663, 10, -3 }, { 32641, 10, -4 }, { 21066, 10, -4 }, { 4003, 10, -4 }, { -5449, 10, -4 }, { -38979, 10, -4 }, { -29414, 10, -4 }, { -169, 10, -2 }, { -26501, 10, -4 }, { -43517, 10, -4 }, { 13154, 10, -4 }, { 17474, 10, -4 }, { -2282, 10, -4 }, { 114, 10, -4 }, { 13877, 10, -4 } }, z { { 7864, 10, -4 }, { 14542, 10, -4 }, { 4781, 10, -4 }, { 5318, 10, -4 }, { 9832, 10, -4 }, { -6595, 10, -4 }, { -3081, 10, -4 }, { -14207, 10, -4 }, { 9673, 10, -4 }, { -7249, 10, -4 }, { 1473, 10, -3 }, { 8957, 10, -4 }, { -307, 10, -4 }, { -3384, 10, -4 }, { -802, 10, -4 }, { -2867, 10, -4 }, { 342, 10, -3 }, { -4615, 10, -4 }, { -9021, 10, -4 }, { 8567, 10, -4 }, { 5198, 10, -4 }, { -8504, 10, -4 }, { -1163, 10, -4 }, { -11582, 10, -4 }, { -10943, 10, -4 }, { -9224, 10, -4 }, { 663, 10, -4 }, { -2475, 10, -4 }, { -4978, 10, -4 }, { -21479, 10, -4 }, { -19546, 10, -4 }, { 16691, 10, -4 }, { 14573, 10, -4 }, { -4809, 10, -4 }, { -13715, 10, -4 }, { 17927, 10, -4 }, { 23639, 10, -4 }, { 6945, 10, -4 }, { -809, 10, -4 }, { -11541, 10, -4 }, { 15844, 10, -4 }, { 11499, 10, -4 }, { -10509, 10, -4 }, { -15986, 10, -4 }, { -17267, 10, -4 }, { -14249, 10, -4 }, { -6842, 10, -4 }, { 10626, 10, -4 }, { -301, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0331392100000001" }, { 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 { 791098, 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 { 50778, 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 { "10006869 2 17400640429623396141", "10074138 170 15737085839036111939", "10165383 225 17261903433179272682", "10616163 171 17396980635817773337", "10688039 33 18264492780370484572", "108634 29 17478888282087325510", "12156800 1 17409405817106910229", "12173636 292 17260465293482063373", "12293681 4 18266181630257752322", "12633257 1 17971169642252334601", "12788726 201 18192436256101660434", "13402501 40 18408879637785925796", "138480 1 18412265034056517996", "13965767 371 17912328161301480984", "14725015 67 18193260919580957954", "150020 26 18195809797771444392", "15081414 286 18411700980402106981", "151778 21 18048886491701176633", "15210252 30 18260842518031572748", "15420108 30 17841969360199739082", "15475509 84 17252584583151184065", "17138139 8 16900418704628880757", "18785283 64 18263933309525247721", "19930381 70 18340200916469305817", "20567600 299 18199741608460843673", "21285901 2 17915186715377112478", "21641784 216 18120963632556665100", "21860390 5 18343304790064659095", "221357 26 18268991973414488343", "23419403 2 16984024585768503602", "23559900 14 18410857693796382135", "238918 7 18125969794528366872", "3052486 1 17616240391589878906", "3493558 16 16913424918495150001", "3610482 184 15660008553384595220", "469060 322 17609792902269737684", "474 4 18341607183235433507", "5081480 168 17984737525560438926", "6287921 2 18194965381684265847", "7226269 152 18262513672832460994" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52398, 10, -2 }, { 84, 10, -1 }, { 625, 10, -2 }, { 124, 10, -2 }, { 919, 10, -2 }, { 691, 10, -2 }, { -5, 10, -2 }, { -405, 10, -2 }, { 79, 10, -2 }, { -388, 10, -2 }, { 22, 10, -2 }, { -31, 10, -2 }, { 24, 10, -2 }, { 192, 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 { 1141669, 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 { 285, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 24, 15, 40, 38, 28, 25, 26, 36, 58, 13, 34, 5, 16, 29, 31, 49, 6, 53, 51, 33, 39, 59, 22, 50, 19, 54, 44, 43, 4, 42, 8, 12, 37, 46, 55, 23, 57, 18, 45, 47, 20, 9, 11, 35, 30, 7, 27, 10, 17, 21, 52, 48, 3, 2, 41, 14, 56 } } } } }, 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 { "34", "1 -0.57", "10 0.27", "11 0.33", "12 0.57", "13 0.12", "14 0.09", "15 0.36", "16 -0.15", "17 0.12", "18 0.18", "19 -0.15", "2 -0.57", "20 0.63", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "3 -0.81", "38 0.37", "39 0.15", "4 -0.55", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.55", "6 -0.63", "9 0.27" } }, { 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 { 6, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 donor", "1 6 acceptor", "5 3 7 8 9 10 rings", "6 13 14 16 19 22 24 rings", "6 17 18 21 23 25 26 rings", "6 5 6 15 17 18 20 rings" } } }, count { heavy-atom 27, 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 132 } } }