PC-Compounds ::= { { id { id cid 60159563 }, 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, 58, 59 }, element { o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 20, 7, 21, 28, 29, 8, 20, 43, 15, 17, 20, 21, 22, 22, 10, 11, 30, 12, 13, 19, 31, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 15, 16, 21, 40, 41, 42, 18, 44, 45, 18, 46, 47, 48, 49, 50, 51, 52, 23, 24, 25, 26, 53, 27, 54, 28, 55, 28, 56, 57, 58, 59 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 15, top 16, bottom 21, below 40, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -48166, 10, -4 }, { 7908, 10, -4 }, { 77997, 10, -4 }, { -38816, 10, -4 }, { -25142, 10, -4 }, { 18231, 10, -4 }, { 20638, 10, -4 }, { -51408, 10, -4 }, { -49412, 10, -4 }, { -49759, 10, -4 }, { -57756, 10, -4 }, { -42663, 10, -4 }, { -50535, 10, -4 }, { -5645, 10, -4 }, { -12572, 10, -4 }, { -3519, 10, -4 }, { -23364, 10, -4 }, { -16633, 10, -4 }, { -41806, 10, -4 }, { -38056, 10, -4 }, { 7319, 10, -4 }, { 26114, 10, -4 }, { 39433, 10, -4 }, { 44637, 10, -4 }, { 47188, 10, -4 }, { 57597, 10, -4 }, { 60148, 10, -4 }, { 65352, 10, -4 }, { 82691, 10, -4 }, { -58152, 10, -4 }, { -59548, 10, -4 }, { -44256, 10, -4 }, { -59693, 10, -4 }, { -68198, 10, -4 }, { -57976, 10, -4 }, { -32147, 10, -4 }, { -42654, 10, -4 }, { -5598, 10, -3 }, { -40542, 10, -4 }, { -12416, 10, -4 }, { -1391, 10, -3 }, { -6252, 10, -4 }, { -30724, 10, -4 }, { 575, 10, -4 }, { 3875, 10, -4 }, { -17176, 10, -4 }, { -32947, 10, -4 }, { -14713, 10, -4 }, { -23397, 10, -4 }, { -31567, 10, -4 }, { -46805, 10, -4 }, { -41278, 10, -4 }, { 38835, 10, -4 }, { 43476, 10, -4 }, { 61017, 10, -4 }, { 66145, 10, -4 }, { 92909, 10, -4 }, { 7677, 10, -3 }, { 83228, 10, -4 } }, y { { -22753, 10, -4 }, { 983, 10, -4 }, { 11107, 10, -4 }, { -1828, 10, -4 }, { -20926, 10, -4 }, { -8884, 10, -4 }, { 6779, 10, -4 }, { 5073, 10, -4 }, { 32072, 10, -4 }, { 17723, 10, -4 }, { 8169, 10, -4 }, { 29015, 10, -4 }, { 19406, 10, -4 }, { -15874, 10, -4 }, { -1331, 10, -3 }, { -31001, 10, -4 }, { -35407, 10, -4 }, { -38717, 10, -4 }, { 42995, 10, -4 }, { -1566, 10, -3 }, { -8127, 10, -4 }, { 443, 10, -4 }, { 3186, 10, -4 }, { -3754, 10, -4 }, { 12786, 10, -4 }, { -1097, 10, -4 }, { 15443, 10, -4 }, { 8502, 10, -4 }, { 3655, 10, -4 }, { -1682, 10, -4 }, { 35797, 10, -4 }, { 15451, 10, -4 }, { 21267, 10, -4 }, { 11168, 10, -4 }, { -797, 10, -4 }, { 26336, 10, -4 }, { 38008, 10, -4 }, { 2165, 10, -3 }, { 1599, 10, -3 }, { -12369, 10, -4 }, { -2605, 10, -4 }, { -16767, 10, -4 }, { 3952, 10, -4 }, { -32871, 10, -4 }, { -34792, 10, -4 }, { -38775, 10, -4 }, { -40645, 10, -4 }, { -49484, 10, -4 }, { -36133, 10, -4 }, { 3986, 10, -3 }, { 45434, 10, -4 }, { 52156, 10, -4 }, { -11292, 10, -4 }, { 18392, 10, -4 }, { -6849, 10, -4 }, { 22932, 10, -4 }, { 7008, 10, -4 }, { 5743, 10, -4 }, { -7057, 10, -4 } }, z { { -7916, 10, -4 }, { 19693, 10, -4 }, { -9193, 10, -4 }, { -864, 10, -3 }, { -5921, 10, -4 }, { 2439, 10, -4 }, { 18939, 10, -4 }, { -10276, 10, -4 }, { 217, 10, -3 }, { -18747, 10, -4 }, { 3302, 10, -4 }, { -1126, 10, -3 }, { 10746, 10, -4 }, { 828, 10, -3 }, { -5217, 10, -4 }, { 10412, 10, -4 }, { -46, 10, -2 }, { 8706, 10, -4 }, { 9663, 10, -4 }, { -7542, 10, -4 }, { 9631, 10, -4 }, { 8524, 10, -4 }, { 3959, 10, -4 }, { -6965, 10, -4 }, { 1046, 10, -3 }, { -11385, 10, -4 }, { 604, 10, -3 }, { -4882, 10, -4 }, { -2042, 10, -3 }, { -15688, 10, -4 }, { 169, 10, -4 }, { -27957, 10, -4 }, { -21787, 10, -4 }, { 1732, 10, -4 }, { 9611, 10, -4 }, { -965, 10, -3 }, { -17539, 10, -4 }, { 19998, 10, -4 }, { 13728, 10, -4 }, { 16207, 10, -4 }, { -6746, 10, -4 }, { -13503, 10, -4 }, { -6906, 10, -4 }, { 20414, 10, -4 }, { 3234, 10, -4 }, { -13001, 10, -4 }, { -5283, 10, -4 }, { 9337, 10, -4 }, { 16949, 10, -4 }, { 11967, 10, -4 }, { 19096, 10, -4 }, { 3686, 10, -4 }, { -12231, 10, -4 }, { 19002, 10, -4 }, { -19922, 10, -4 }, { 11142, 10, -4 }, { -2248, 10, -3 }, { -29395, 10, -4 }, { -18199, 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 "0395F64B00000001" }, { 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 { 555999, 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 { 40597, 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 11746928816121446110", "10010297 198 17024569128097034955", "10055352 69 11242558617804953534", "10429389 16 17845667927915322420", "10454371 7 18411420639460403564", "10577160 183 18337668617058817658", "10670039 82 18410568505290120365", "10674148 151 16056882382371913697", "10951579 204 18341342123977981468", "11211813 163 18341618053913736652", "11273773 118 18333741207882636466", "11374522 174 17907866107089150949", "11434127 23 18272367556042979613", "11475781 23 18272643559526857648", "12390115 104 18408600357954371255", "12717326 150 14187357404162368900", "13383668 90 17846781849052778215", "13690498 29 17915735586158978495", "13761468 95 17130998547264120649", "14251757 5 18339920515023513673", "14251764 75 18196370321764792265", "14294032 229 18114457860952875188", "14347329 18 18340759377828507969", "14664723 55 18334301946028439356", "14675019 173 17480563281423216591", "14790565 3 18338230441097628883", "14840074 17 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"3418910 222 17464261895610418164", "3610482 184 17967536804843239766", "38570 142 18337392647528520987", "392239 28 13767930096211058981", "4098825 35 18410858725021154182", "4197921 191 18334006177616578579", "4403749 210 11458421379570479562", "44555599 121 17894916282690906116", "48014 12 18113335310887966893", "50677037 204 18337103561627954685", "5283173 99 18343018925974061586", "550186 7 18272085032951986095", "5937810 71 18189065338530392244", "6431902 208 9871743611616980885", "6475588 51 18335700581208258060", "6700243 42 17622763063427060950", "6703917 75 18335714840192737715", "7808743 9 18335691750553887115", "9980921 221 18271259265492169484" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55927, 10, -2 }, { 1984, 10, -2 }, { 44, 10, -1 }, { 164, 10, -2 }, { 3028, 10, -2 }, { 87, 10, -2 }, { 9, 10, -2 }, { -1584, 10, -2 }, { 901, 10, -2 }, { -905, 10, -2 }, { -83, 10, -2 }, { 66, 10, -2 }, { -42, 10, -2 }, { -58, 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 { 1180412, 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 { 3121, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 69, 78, 73, 30, 91, 6, 96, 23, 86, 100, 21, 24, 64, 92, 9, 61, 34, 103, 40, 74, 134, 54, 95, 112, 82, 117, 97, 136, 129, 128, 68, 67, 107, 28, 70, 109, 58, 35, 39, 3, 14, 18, 87, 42, 79, 98, 11, 85, 19, 29, 114, 122, 46, 8, 41, 77, 51, 49, 31, 131, 44, 20, 123, 15, 89, 27, 133, 84, 57, 88, 106, 33, 12, 55, 16, 72, 90, 45, 81, 10, 125, 5, 63, 135, 53, 130, 25, 121, 38, 80, 126, 93, 120, 116, 56, 119, 108, 4, 7, 50, 13, 22, 99, 111, 48, 71, 75, 66, 113, 32, 17, 83, 132, 59, 43, 115, 124, 76, 37, 62, 47, 118, 101, 60, 2, 105, 110, 102, 26, 65, 104, 36, 52, 127, 94 } } } } }, 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 { "26", "1 -0.57", "14 0.18", "15 0.3", "17 0.3", "2 -0.02", "20 0.69", "21 0.3", "22 0.46", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.28", "3 -0.36", "4 -0.73", "43 0.37", "5 -0.66", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "7 -0.41", "8 0.3" } }, { 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 { 84, 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 { "8", "1 1 acceptor", "1 3 acceptor", "1 4 donor", "3 6 7 22 cation", "5 2 6 7 21 22 rings", "6 23 24 25 26 27 28 rings", "6 5 14 15 16 17 18 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 29, 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 } } }