PC-Compound ::= { id { id cid 1280108 }, 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 { s, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 5, 6, 10, 25, 16, 22, 28, 23, 28, 26, 32, 11, 12, 15, 13, 14, 16, 18, 21, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 17, 41, 42, 18, 19, 20, 43, 44, 22, 45, 24, 46, 26, 27, 23, 24, 47, 48, 49, 50, 29, 30, 51, 52, 53, 31, 54, 31, 55, 56, 57, 58, 59 }, order { double, double, single, 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, double, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -28229, 10, -4 }, { -30461, 10, -4 }, { 65373, 10, -4 }, { 75555, 10, -4 }, { -33824, 10, -4 }, { -14811, 10, -4 }, { -25302, 10, -4 }, { 17127, 10, -4 }, { -8643, 10, -4 }, { -30165, 10, -4 }, { 6605, 10, -4 }, { 11226, 10, -4 }, { -3201, 10, -4 }, { 1453, 10, -4 }, { 26674, 10, -4 }, { -22309, 10, -4 }, { 39792, 10, -4 }, { -27118, 10, -4 }, { 45948, 10, -4 }, { 45733, 10, -4 }, { -40654, 10, -4 }, { 57957, 10, -4 }, { 63772, 10, -4 }, { 579, 10, -2 }, { -39291, 10, -4 }, { -37878, 10, -4 }, { -5359, 10, -3 }, { 76504, 10, -4 }, { -48038, 10, -4 }, { -63748, 10, -4 }, { -60973, 10, -4 }, { -23385, 10, -4 }, { 1168, 10, -4 }, { 11037, 10, -4 }, { 19002, 10, -4 }, { 5939, 10, -4 }, { -11254, 10, -4 }, { 1827, 10, -4 }, { 6757, 10, -4 }, { -2834, 10, -4 }, { 22417, 10, -4 }, { 29077, 10, -4 }, { -36112, 10, -4 }, { -20022, 10, -4 }, { 41511, 10, -4 }, { 41046, 10, -4 }, { 6253, 10, -3 }, { -38803, 10, -4 }, { -49478, 10, -4 }, { -36043, 10, -4 }, { -55985, 10, -4 }, { 85741, 10, -4 }, { 77002, 10, -4 }, { -4664, 10, -3 }, { -7382, 10, -3 }, { -68893, 10, -4 }, { -25277, 10, -4 }, { -29206, 10, -4 }, { -12825, 10, -4 } }, y { { -26136, 10, -4 }, { 19737, 10, -4 }, { -15194, 10, -4 }, { -9156, 10, -4 }, { -29548, 10, -4 }, { -30413, 10, -4 }, { 215, 10, -3 }, { 14899, 10, -4 }, { 12042, 10, -4 }, { -9146, 10, -4 }, { 24889, 10, -4 }, { 1566, 10, -4 }, { 25311, 10, -4 }, { 1518, 10, -4 }, { 14765, 10, -4 }, { 10481, 10, -4 }, { 8536, 10, -4 }, { -3531, 10, -4 }, { -685, 10, -4 }, { 1206, 10, -3 }, { -2752, 10, -4 }, { -6123, 10, -4 }, { -2674, 10, -4 }, { 6403, 10, -4 }, { -32745, 10, -4 }, { 2694, 10, -4 }, { -2097, 10, -4 }, { -17075, 10, -4 }, { 8797, 10, -4 }, { 4004, 10, -4 }, { 945, 10, -3 }, { 7973, 10, -4 }, { 22622, 10, -4 }, { 34857, 10, -4 }, { -5881, 10, -4 }, { -1638, 10, -4 }, { 324, 10, -2 }, { 28772, 10, -4 }, { 3462, 10, -4 }, { -8445, 10, -4 }, { 9844, 10, -4 }, { 25037, 10, -4 }, { -292, 10, -3 }, { -9444, 10, -4 }, { -3513, 10, -4 }, { 19327, 10, -4 }, { 9116, 10, -4 }, { -43644, 10, -4 }, { -2948, 10, -3 }, { -29579, 10, -4 }, { -6269, 10, -4 }, { -14388, 10, -4 }, { -27659, 10, -4 }, { 13242, 10, -4 }, { 4514, 10, -4 }, { 14198, 10, -4 }, { 18761, 10, -4 }, { 2786, 10, -4 }, { 6646, 10, -4 } }, z { { -4219, 10, -4 }, { -16879, 10, -4 }, { 15823, 10, -4 }, { -5168, 10, -4 }, { 8733, 10, -4 }, { -7709, 10, -4 }, { 18815, 10, -4 }, { -2622, 10, -4 }, { -14809, 10, -4 }, { -6738, 10, -4 }, { -249, 10, -4 }, { -4515, 10, -4 }, { -11963, 10, -4 }, { -16284, 10, -4 }, { 8453, 10, -4 }, { -17085, 10, -4 }, { 4477, 10, -4 }, { -19898, 10, -4 }, { 12975, 10, -4 }, { -7769, 10, -4 }, { 105, 10, -3 }, { 8901, 10, -4 }, { -3086, 10, -4 }, { -11658, 10, -4 }, { -16509, 10, -4 }, { 13587, 10, -4 }, { -413, 10, -3 }, { 6846, 10, -4 }, { 20945, 10, -4 }, { 3228, 10, -4 }, { 15766, 10, -4 }, { 31689, 10, -4 }, { 9022, 10, -4 }, { 863, 10, -4 }, { -6575, 10, -4 }, { 4567, 10, -4 }, { -978, 10, -3 }, { -21077, 10, -4 }, { -25686, 10, -4 }, { -16987, 10, -4 }, { 173, 10, -2 }, { 11526, 10, -4 }, { -26131, 10, -4 }, { -25663, 10, -4 }, { 2246, 10, -3 }, { -1436, 10, -3 }, { -21077, 10, -4 }, { -15861, 10, -4 }, { -14422, 10, -4 }, { -2643, 10, -3 }, { -13868, 10, -4 }, { 12101, 10, -4 }, { 4043, 10, -4 }, { 30737, 10, -4 }, { -803, 10, -4 }, { 21485, 10, -4 }, { 31565, 10, -4 }, { 39382, 10, -4 }, { 34269, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0013886C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 99034, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55999, 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 15554441895443663000", "10554248 39 9223232966922046800", "10622 236 17980189013698087655", "10674148 151 17458058240252668097", "10928967 22 18114728439138217290", "11036077 4 18272932743621665815", "11387372 6 17821736061163152779", "11524674 6 18131627885396177559", "12107183 9 18342179972457984536", "12128747 34 16773251569524909724", "12596602 18 17988637558113636016", "12633257 1 18341056306419633869", "12895837 130 10737275823428112247", "13103583 49 18343587368890272612", "13583140 156 15554450729505725014", "13690498 29 17530958056202789860", "13726171 33 12902089969610091015", "13911987 19 11023826133444339605", "13941219 33 18333733511353826952", "14279260 333 17386554758011222802", "14767858 380 8790882969311899976", "14840074 17 18114183038014777203", "14856354 85 18411986874799451845", "14950920 106 17916863642164971440", "15183329 4 18410572894931754786", "15320295 40 16917341516437228521", "15537594 2 18040147427222621914", "15799311 1 18336555958293470718", "16112460 7 18271809068634665232", "17780758 139 17917708024029353200", "19438510 23 15912227321318222171", "21150785 3 13262686928637398380", "21403212 168 18272090457848900397", "22907989 373 11820367431139637515", "22950370 63 18262235629296703980", "23522609 53 18193019160215092284", "312425 54 18272645783913494760", "335507 130 17822013121361401764", "437815 12 16877952667586201121", "484985 159 18410283697339920245", "5104073 3 18059847428823977744", "513202 73 18113898200189476044", "563151 74 16415207745369521863", "59755656 520 18272368681303383047", "6371009 1 10663817490320579154", "6898599 12 10810158072952086303", "999808 66 17530971258699875761" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61224, 10, -2 }, { 1869, 10, -2 }, { 278, 10, -2 }, { 222, 10, -2 }, { 285, 10, -1 }, { 221, 10, -2 }, { -67, 10, -2 }, { 551, 10, -2 }, { -615, 10, -2 }, { -243, 10, -2 }, { 53, 10, -2 }, { -177, 10, -2 }, { -67, 10, -2 }, { -217, 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 { 1295348, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3468, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 3, 71, 22, 78, 35, 1, 77, 80, 36, 68, 16, 74, 67, 95, 56, 40, 83, 58, 61, 30, 53, 75, 52, 89, 42, 24, 32, 66, 73, 97, 76, 87, 33, 28, 88, 17, 45, 63, 49, 62, 50, 98, 96, 48, 37, 29, 72, 31, 79, 44, 82, 5, 69, 11, 65, 27, 84, 34, 81, 25, 94, 90, 51, 39, 60, 93, 23, 38, 55, 15, 70, 43, 21, 91, 7, 19, 46, 4, 8, 26, 92, 41, 99, 10, 86, 14, 47, 54, 6, 59, 20, 18, 9, 64, 85, 13, 12, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "39", "1 1.33", "10 -0.69", "11 0.27", "12 0.27", "13 0.3", "14 0.3", "15 0.41", "16 0.57", "17 -0.14", "18 0.42", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.2", "22 0.08", "23 0.08", "24 -0.15", "25 0.11", "26 0.08", "27 -0.15", "28 0.56", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.28", "4 -0.36", "45 0.15", "46 0.15", "47 0.15", "5 -0.65", "51 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.65", "7 -0.36", "8 -0.81", "9 -0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 98, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "5 3 4 22 23 28 rings", "6 17 19 20 22 23 24 rings", "6 21 26 27 29 30 31 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 32, 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 1 } }