PC-Compounds ::= { { id { id cid 70536421 }, 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 }, element { p, o, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20 }, aid2 { 5, 6, 7, 8, 16, 17, 14, 28, 15, 29, 18, 31, 32, 21, 11, 17, 19, 20, 19, 20, 21, 33, 34, 15, 16, 22, 17, 23, 18, 24, 25, 26, 27, 30, 21 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 15, bottom 16, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 17, bottom 14, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 14, bottom 18, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 15, bottom 10, below 25, parity counterclockwise, 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 }, conformers { { x { { 49253, 10, -4 }, { 7408, 10, -4 }, { 15756, 10, -4 }, { -7825, 10, -4 }, { 34695, 10, -4 }, { 49074, 10, -4 }, { 59162, 10, -4 }, { 52808, 10, -4 }, { -57879, 10, -4 }, { -17181, 10, -4 }, { -29594, 10, -4 }, { -32897, 10, -4 }, { -61554, 10, -4 }, { 11251, 10, -4 }, { -3694, 10, -4 }, { 16723, 10, -4 }, { -4586, 10, -4 }, { 30589, 10, -4 }, { -19726, 10, -4 }, { -38877, 10, -4 }, { -52907, 10, -4 }, { 14105, 10, -4 }, { -9674, 10, -4 }, { 16977, 10, -4 }, { -4427, 10, -4 }, { 30392, 10, -4 }, { 37696, 10, -4 }, { 10978, 10, -4 }, { -4068, 10, -4 }, { -11877, 10, -4 }, { 56717, 10, -4 }, { 6885, 10, -3 }, { -71599, 10, -4 }, { -58087, 10, -4 } }, y { { 12788, 10, -4 }, { 1439, 10, -4 }, { -33141, 10, -4 }, { -21134, 10, -4 }, { 685, 10, -3 }, { 13233, 10, -4 }, { 433, 10, -4 }, { 25719, 10, -4 }, { -3212, 10, -4 }, { 2214, 10, -4 }, { -1213, 10, -4 }, { 15996, 10, -4 }, { 14929, 10, -4 }, { -21797, 10, -4 }, { -19547, 10, -4 }, { -8862, 10, -4 }, { -4856, 10, -4 }, { -5349, 10, -4 }, { 12676, 10, -4 }, { 7024, 10, -4 }, { 5812, 10, -4 }, { -22804, 10, -4 }, { -26283, 10, -4 }, { -9138, 10, -4 }, { -3776, 10, -4 }, { -4018, 10, -4 }, { -13275, 10, -4 }, { -40851, 10, -4 }, { -13946, 10, -4 }, { 18207, 10, -4 }, { 17169, 10, -4 }, { 182, 10, -3 }, { 14326, 10, -4 }, { 22351, 10, -4 } }, z { { -191, 10, -4 }, { -1022, 10, -4 }, { 4019, 10, -4 }, { 11617, 10, -4 }, { 3652, 10, -4 }, { -16356, 10, -4 }, { 3079, 10, -4 }, { 6544, 10, -4 }, { -9356, 10, -4 }, { -173, 10, -3 }, { -5496, 10, -4 }, { 756, 10, -3 }, { 4181, 10, -4 }, { -3068, 10, -4 }, { -1941, 10, -4 }, { 2794, 10, -4 }, { -6094, 10, -4 }, { -2299, 10, -4 }, { 6157, 10, -4 }, { 69, 10, -4 }, { -212, 10, -3 }, { -13614, 10, -4 }, { -8131, 10, -4 }, { 1376, 10, -3 }, { -1701, 10, -3 }, { -13165, 10, -4 }, { 23, 10, -3 }, { 517, 10, -4 }, { 16962, 10, -4 }, { 11155, 10, -4 }, { -2108, 10, -3 }, { 2427, 10, -4 }, { 2895, 10, -4 }, { 10176, 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 "04344CE500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 261838, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 78919, 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 { "10090160 65 18260827090239415509", "10670039 82 18338812117541562364", "12236239 1 18201717323876952453", "12390115 104 18267883824707342866", "12760667 363 10087653601792992700", "13533116 47 17458616758184085490", "13631057 29 18269831077555601111", "13685833 64 9583512131795486389", "13955234 65 18263645061085061474", "14251752 14 12391245876539809771", "14251764 30 13614232720471469733", "14528608 73 18343019986614998037", "14767858 380 18270669978819563583", "14787075 74 18342172272093111321", "15342168 16 18187932815234657772", "17834072 32 18338238288308924424", "17980427 23 17458917053644670663", "19784866 140 12823302273150649461", "20403669 9 8502383243240554136", "204376 136 18261114079690617374", "20567600 254 18335133194035297166", "21049683 118 18118660309924952570", "21524375 3 18411698777458151206", "21618674 25 18334296456996723219", "22224240 67 18260265261625918875", "22620623 9 16557610014451522919", "23016692 55 8214142997374763426", "23253445 4 14562535110938128540", "23558518 356 17683243934243414952", "23559900 14 17981599378057966331", "25147074 1 18338778075214165806", "2838139 119 18413383237508469276", "3004659 81 11024110958468991904", "335352 9 18411419510764342638", "3472631 163 18266184005891541300", "351380 3 9583522005804162444", "4340502 62 17676492722390360979", "474 4 18408606967592437764", "474229 33 18410011052710481227", "5104073 3 18261112963104889163", "5207 217 18410007780298784247", "59682541 35 18262809579151896731", "59682541 52 16988290767998500636", "59755656 520 18333444357102808798", "67856867 119 18265890272328886267", "7970288 3 9727641583358278644", "8863177 126 11815027094246827477" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36914, 10, -2 }, { 1354, 10, -2 }, { 254, 10, -2 }, { 9, 10, -1 }, { 198, 10, -2 }, { 135, 10, -2 }, { -12, 10, -2 }, { -1017, 10, -2 }, { -104, 10, -2 }, { -201, 10, -2 }, { 54, 10, -2 }, { -24, 10, -2 }, { -7, 10, -2 }, { -51, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 754217, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2156, 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 { 1, 42, 103, 47, 77, 59, 28, 111, 78, 81, 73, 92, 85, 112, 93, 56, 67, 52, 31, 84, 107, 104, 7, 19, 98, 83, 71, 45, 102, 6, 57, 76, 105, 41, 72, 16, 82, 96, 30, 106, 74, 87, 97, 86, 50, 108, 109, 70, 48, 9, 101, 94, 100, 38, 3, 34, 54, 46, 110, 61, 60, 89, 13, 69, 17, 75, 91, 63, 18, 29, 66, 10, 21, 88, 51, 64, 79, 65, 43, 36, 44, 15, 8, 95, 80, 2, 55, 68, 40, 22, 99, 33, 53, 32, 58, 26, 27, 90, 11, 39, 24, 5, 4, 62, 49, 20, 23, 25, 12, 35, 14, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 1.51", "10 0.31", "11 -0.71", "12 -0.57", "13 -0.8", "14 0.28", "15 0.28", "16 0.28", "17 0.54", "18 0.28", "19 0.04", "2 -0.56", "20 0.43", "21 0.72", "28 0.4", "29 0.4", "3 -0.68", "30 0.15", "31 0.5", "32 0.5", "33 0.37", "34 0.37", "4 -0.68", "5 -0.55", "6 -0.77", "7 -0.77", "8 -0.7", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 12 19 cation", "3 11 12 20 cation", "4 1 6 7 8 anion", "5 10 11 12 19 20 rings", "5 2 14 15 16 17 rings" } } }, count { heavy-atom 21, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }