PC-Compounds ::= { { id { id cid 54685847 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20, 23, 23, 24 }, aid2 { 22, 23, 16, 42, 17, 21, 8, 14, 17, 21, 22, 43, 22, 24, 9, 10, 11, 25, 26, 12, 16, 13, 27, 28, 13, 29, 30, 31, 32, 15, 33, 34, 19, 20, 35, 18, 18, 21, 36, 37, 38, 39, 40, 41, 24, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 46615, 10, -4 }, { 1551, 10, -4 }, { 3104, 10, -4 }, { 20284, 10, -4 }, { -171, 10, -2 }, { 25289, 10, -4 }, { 47634, 10, -4 }, { -24362, 10, -4 }, { -38942, 10, -4 }, { -18507, 10, -4 }, { -45314, 10, -4 }, { -26287, 10, -4 }, { -41455, 10, -4 }, { -23668, 10, -4 }, { -23159, 10, -4 }, { -4342, 10, -4 }, { -3611, 10, -4 }, { 2844, 10, -4 }, { -29549, 10, -4 }, { -30176, 10, -4 }, { 17079, 10, -4 }, { 39425, 10, -4 }, { 62048, 10, -4 }, { 606, 10, -2 }, { -44715, 10, -4 }, { -40027, 10, -4 }, { -56213, 10, -4 }, { -42038, 10, -4 }, { -23147, 10, -4 }, { -23791, 10, -4 }, { -46218, 10, -4 }, { -45081, 10, -4 }, { -33992, 10, -4 }, { -18112, 10, -4 }, { -12893, 10, -4 }, { -28943, 10, -4 }, { -24413, 10, -4 }, { -4011, 10, -3 }, { -25108, 10, -4 }, { -3026, 10, -3 }, { -40579, 10, -4 }, { 10964, 10, -4 }, { 21053, 10, -4 }, { 71136, 10, -4 }, { 68753, 10, -4 } }, y { { -689, 10, -3 }, { 28331, 10, -4 }, { -18565, 10, -4 }, { 9967, 10, -4 }, { -7746, 10, -4 }, { 559, 10, -4 }, { 3293, 10, -4 }, { 4248, 10, -4 }, { 3646, 10, -4 }, { 1594, 10, -3 }, { 17244, 10, -4 }, { 28925, 10, -4 }, { 27214, 10, -4 }, { -20342, 10, -4 }, { -30583, 10, -4 }, { 16096, 10, -4 }, { -8257, 10, -4 }, { 4774, 10, -4 }, { -43879, 10, -4 }, { -25, 10, -1 }, { 5442, 10, -4 }, { -322, 10, -4 }, { -4809, 10, -4 }, { 717, 10, -4 }, { -1453, 10, -4 }, { -1951, 10, -4 }, { 16196, 10, -4 }, { 20943, 10, -4 }, { 35279, 10, -4 }, { 34322, 10, -4 }, { 36895, 10, -4 }, { 2373, 10, -3 }, { -19321, 10, -4 }, { -24398, 10, -4 }, { -3299, 10, -3 }, { -51168, 10, -4 }, { -4813, 10, -3 }, { -42581, 10, -4 }, { -16114, 10, -4 }, { -32429, 10, -4 }, { -22344, 10, -4 }, { 27214, 10, -4 }, { -2838, 10, -4 }, { -7622, 10, -4 }, { 308, 10, -3 } }, z { { 16956, 10, -4 }, { -5626, 10, -4 }, { -617, 10, -4 }, { -1807, 10, -3 }, { 3761, 10, -4 }, { 2931, 10, -4 }, { -6783, 10, -4 }, { 4101, 10, -4 }, { 8301, 10, -4 }, { 627, 10, -4 }, { 11108, 10, -4 }, { -76, 10, -4 }, { 352, 10, -4 }, { 7298, 10, -4 }, { -4095, 10, -4 }, { -2922, 10, -4 }, { -22, 10, -4 }, { -3418, 10, -4 }, { -25, 10, -4 }, { -16481, 10, -4 }, { -7117, 10, -4 }, { 2826, 10, -4 }, { 9771, 10, -4 }, { -2781, 10, -4 }, { 493, 10, -4 }, { 1766, 10, -3 }, { 11582, 10, -4 }, { 20909, 10, -4 }, { 8307, 10, -4 }, { -9296, 10, -4 }, { 2261, 10, -4 }, { -9402, 10, -4 }, { 1062, 10, -3 }, { 15861, 10, -4 }, { -6957, 10, -4 }, { -8177, 10, -4 }, { 8663, 10, -4 }, { 2575, 10, -4 }, { -20371, 10, -4 }, { -24534, 10, -4 }, { -14312, 10, -4 }, { -7685, 10, -4 }, { 11535, 10, -4 }, { 14895, 10, -4 }, { -9484, 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 "0342709700000001" }, { 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 { 507332, 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 { 40615, 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 { "10062212 137 18260551159860008978", "10319926 262 18271228479587929426", "10411042 1 18050851319048765907", "1100329 8 18410578413548174265", "11045977 3 18060413617045746392", "11545043 162 17917429856879360122", "12236239 1 17749115465647740240", "12523318 42 18271232920019883634", "12597179 24 17988081080217325310", "12616971 3 17530966878545143332", "12633257 1 18343017779371196784", "12788726 201 18192724564112889118", "13004483 165 17983573289224262327", "13052359 8 18410853252973998639", "13140716 1 18196664097337629305", "13540713 5 18191037900116588045", "13583140 156 17346591993907515630", "14178342 30 18411985779556962743", "14844126 61 18337953492979895603", "14866123 147 18410008836365367275", "15042514 8 18338524131172384267", "15131766 46 15794015694398596863", "15250474 111 18261380158022488370", "15348495 7 18201991145665047248", "15420108 30 18194675961376643241", "15842332 3 17969236692378765660", "16087824 20 18411418407279474663", "16728300 4 17677326083648197771", "16945 1 18337968852178266053", "19141452 34 18409168779674846726", "20511986 3 17894341168857286840", "20554085 129 17983558733701662825", "20600515 1 18272663337176593804", "21033648 29 18198610052029779952", "21236236 1 18342453763743418791", "21424621 283 17630901395630721865", "21478907 32 18122345941842643155", "21703447 108 17981313801218404104", "22182313 1 18125184678885923583", "22224240 67 18200600194763294713", "23366157 5 17826803825866540580", "23402539 116 18412821365586655621", "23557571 272 18131358522232249406", "23558518 356 18189904307859800096", "23559900 14 18269263724527348416", "23598288 3 18116454672340538339", "23622692 118 18268709600509700135", "23728640 28 18409452483760865275", "25147074 1 18115037419000790084", "2748010 2 18048900506442694381", "5104073 3 18341043116917738992", "5364581 5 18126831910793145632", "56633871 153 17971459720797885410", "5924683 9 18341324586987675258", "59755656 520 18341045199217254261", "6669772 16 18128257779431114495", "7226269 152 18202003175019851248", "7471813 234 18051966214805765326", "7970288 3 18122341556476182562", "9862522 239 18116427051379899997", "9981440 41 18193563259888893265" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46521, 10, -2 }, { 1144, 10, -2 }, { 39, 10, -1 }, { 121, 10, -2 }, { 1962, 10, -2 }, { 305, 10, -2 }, { 6, 10, -2 }, { -72, 10, -2 }, { -302, 10, -2 }, { -751, 10, -2 }, { 53, 10, -2 }, { 46, 10, -2 }, { 16, 10, -2 }, { -143, 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 { 976281, 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 { 2643, 10, -1 } } } } }, 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, 14, 2, 13, 17, 11, 20, 18, 7, 12, 6, 4, 21, 16, 10, 9, 3, 15, 8, 5, 19 } } } } }, 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 { "23", "1 -0.08", "10 -0.14", "12 0.14", "14 0.3", "16 0.08", "17 0.62", "18 0.03", "2 -0.53", "21 0.62", "22 0.44", "23 -0.11", "24 0.08", "3 -0.57", "4 -0.57", "42 0.45", "43 0.37", "44 0.15", "45 0.15", "5 -0.47", "6 -0.49", "7 -0.57", "8 -0.03", "9 0.14" } }, { 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 { 58, 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 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 15 19 20 hydrophobe", "5 1 7 22 23 24 rings", "6 5 8 10 16 17 18 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 24, 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 30 } } }