PC-Compounds ::= { { id { id cid 65280060 }, 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 }, element { s, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 4, 9, 5, 8, 24, 9, 14, 14, 6, 7, 21, 9, 22, 23, 12, 13, 10, 25, 26, 15, 27, 28, 14, 16, 17, 29, 18, 30, 19, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 20, 41, 20, 42, 43 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 21, 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 }, conformers { { x { { 21418, 10, -4 }, { -24282, 10, -4 }, { 20076, 10, -4 }, { 35085, 10, -4 }, { -11287, 10, -4 }, { -1079, 10, -4 }, { -12349, 10, -4 }, { -32291, 10, -4 }, { 12989, 10, -4 }, { -45917, 10, -4 }, { 4243, 10, -3 }, { -2155, 10, -3 }, { -4123, 10, -4 }, { 32334, 10, -4 }, { -54397, 10, -4 }, { 37818, 10, -4 }, { 47042, 10, -4 }, { -22525, 10, -4 }, { -5096, 10, -4 }, { -14297, 10, -4 }, { -7672, 10, -4 }, { -4306, 10, -4 }, { -75, 10, -3 }, { -23102, 10, -4 }, { -33839, 10, -4 }, { -27185, 10, -4 }, { -44655, 10, -4 }, { -51255, 10, -4 }, { 5139, 10, -3 }, { -2797, 10, -3 }, { 3029, 10, -4 }, { -56161, 10, -4 }, { -49507, 10, -4 }, { -64114, 10, -4 }, { 34974, 10, -4 }, { 45845, 10, -4 }, { 29128, 10, -4 }, { 55033, 10, -4 }, { 50851, 10, -4 }, { 38759, 10, -4 }, { -29658, 10, -4 }, { 1299, 10, -4 }, { -1505, 10, -3 } }, y { { 5812, 10, -4 }, { -12426, 10, -4 }, { -9794, 10, -4 }, { 529, 10, -3 }, { -7049, 10, -4 }, { -9856, 10, -4 }, { 7671, 10, -4 }, { -15445, 10, -4 }, { -5586, 10, -4 }, { -20966, 10, -4 }, { -6182, 10, -4 }, { 1582, 10, -3 }, { 13037, 10, -4 }, { -3376, 10, -4 }, { -24402, 10, -4 }, { -2187, 10, -4 }, { -20954, 10, -4 }, { 29337, 10, -4 }, { 26553, 10, -4 }, { 34703, 10, -4 }, { -12467, 10, -4 }, { -495, 10, -3 }, { -20631, 10, -4 }, { -2099, 10, -3 }, { -647, 10, -3 }, { -22882, 10, -4 }, { -29983, 10, -4 }, { -13608, 10, -4 }, { -179, 10, -4 }, { 11998, 10, -4 }, { 6814, 10, -4 }, { -15544, 10, -4 }, { -31999, 10, -4 }, { -2833, 10, -3 }, { 8389, 10, -4 }, { -3766, 10, -4 }, { -8074, 10, -4 }, { -2246, 10, -3 }, { -23896, 10, -4 }, { -27665, 10, -4 }, { 35695, 10, -4 }, { 30726, 10, -4 }, { 45227, 10, -4 } }, z { { 21277, 10, -4 }, { 7645, 10, -4 }, { 1359, 10, -4 }, { 11632, 10, -4 }, { 3869, 10, -4 }, { 15122, 10, -4 }, { 27, 10, -3 }, { -4159, 10, -4 }, { 11604, 10, -4 }, { -47, 10, -4 }, { -8466, 10, -4 }, { 6865, 10, -4 }, { -9633, 10, -4 }, { 1885, 10, -4 }, { -12196, 10, -4 }, { -22688, 10, -4 }, { -8607, 10, -4 }, { 3557, 10, -4 }, { -12943, 10, -4 }, { -6347, 10, -4 }, { -4998, 10, -4 }, { 24404, 10, -4 }, { 17228, 10, -4 }, { 13056, 10, -4 }, { -10262, 10, -4 }, { -10407, 10, -4 }, { 6069, 10, -4 }, { 609, 10, -3 }, { -6336, 10, -4 }, { 14752, 10, -4 }, { -1494, 10, -3 }, { -18383, 10, -4 }, { -18377, 10, -4 }, { -9044, 10, -4 }, { -22988, 10, -4 }, { -29967, 10, -4 }, { -25832, 10, -4 }, { -1594, 10, -3 }, { 1235, 10, -4 }, { -11134, 10, -4 }, { 872, 10, -3 }, { -20666, 10, -4 }, { -892, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E4183C00000002" }, { 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 { 239687, 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 { 40595, 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 { "10165383 225 17979649930635115752", "10369192 42 17343483786411029296", "10498660 4 18187077326215751564", "12035759 4 17967253074660337661", "12553582 1 18187931715802437059", "12623949 98 17489035983927355767", "12633257 1 15554168176671759727", "12788726 201 18186795864424493587", "13009979 54 17986691448819611371", "13149001 5 17608083484096001459", "14022347 108 18189605198079974371", "14178000 29 18198338649283705551", "15475509 8 18411421705260742951", "15664445 248 18263920097852345848", "15842332 3 17532644629566590202", "16752209 62 18113329812928653843", "17357779 13 18268975618310477981", "1813 80 18339636866993856623", "18222031 100 18339635767561700823", "20388580 30 18266177425705822111", "20600515 1 18118947316703514859", "20642791 239 16950852530095127957", "21524375 3 17611743405900953345", "21618674 68 18338233903031309816", "22112679 90 18266199343077089657", "22620623 9 18269005214550332725", "22849341 161 18267604553571094995", "229495 10 16915923240472607761", "23419403 2 17614235213009284181", "23557571 272 18337095856692852936", "23558518 356 17825937135888873187", "25147074 1 17678447576591689698", "312423 11 17604145900907109794", "3286 77 17632863048559174250", "394222 165 14996270475006196640", "44062 13 18052266098513927710", "465052 167 14835568097558661271", "6049 1 18131343094852095352", "621550 34 17915161624161935624", "621550 5 17988648514100603945", "7164475 11 18115853136090102962", "7399639 24 18058714940458207408", "81228 2 18333725802214650177", "9971528 1 18198897201348663395" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4005, 10, -1 }, { 909, 10, -2 }, { 341, 10, -2 }, { 177, 10, -2 }, { 7, 10, -2 }, { 24, 10, -1 }, { 3, 10, -2 }, { -883, 10, -2 }, { -362, 10, -2 }, { -438, 10, -2 }, { -113, 10, -2 }, { 156, 10, -2 }, { 7, 10, -2 }, { 11, 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 { 805057, 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 { 2384, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 199, 140, 200, 37, 148, 207, 171, 4, 1, 127, 177, 182, 76, 155, 189, 174, 119, 14, 59, 116, 180, 23, 97, 91, 83, 164, 156, 160, 33, 212, 210, 166, 109, 134, 69, 168, 151, 112, 52, 75, 65, 213, 193, 49, 169, 144, 67, 94, 178, 141, 154, 108, 93, 120, 158, 70, 53, 195, 190, 179, 205, 203, 118, 147, 3, 198, 184, 6, 7, 38, 58, 143, 142, 153, 25, 167, 104, 27, 145, 128, 208, 50, 206, 135, 107, 152, 201, 26, 47, 44, 204, 117, 99, 192, 129, 30, 185, 157, 202, 63, 79, 13, 8, 18, 101, 54, 73, 56, 32, 115, 163, 31, 87, 100, 92, 106, 124, 5, 24, 39, 197, 74, 172, 9, 161, 136, 181, 95, 103, 81, 72, 71, 194, 85, 132, 20, 165, 82, 11, 149, 29, 176, 35, 188, 110, 123, 66, 159, 183, 46, 98, 150, 133, 19, 15, 17, 173, 122, 131, 28, 48, 162, 12, 125, 96, 186, 42, 10, 130, 121, 51, 61, 86, 22, 40, 102, 187, 88, 211, 62, 139, 89, 45, 175, 111, 55, 126, 105, 84, 16, 68, 64, 191, 77, 43, 36, 137, 209, 80, 146, 138, 113, 57, 78, 90, 196, 41, 170, 114, 34, 60, 21 } } } } }, 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 { "22", "1 0.18", "11 0.18", "12 -0.15", "13 -0.15", "14 0.34", "18 -0.15", "19 -0.15", "2 -0.9", "20 -0.15", "24 0.36", "3 -0.57", "30 0.15", "31 0.15", "4 -0.51", "41 0.15", "42 0.15", "43 0.15", "5 0.41", "6 0.18", "7 -0.14", "8 0.27", "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 { 7, 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 { "8", "1 15 hydrophobe", "1 2 cation", "1 2 donor", "1 3 acceptor", "3 11 16 17 hydrophobe", "3 3 4 14 cation", "5 1 3 4 9 14 rings", "6 7 12 13 18 19 20 rings" } } }, count { heavy-atom 20, 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 3 } } }