PC-Compounds ::= { { id { id cid 53356611 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 34, 13, 14, 13, 8, 13, 33, 6, 7, 21, 22, 8, 23, 24, 9, 25, 26, 11, 27, 10, 28, 29, 12, 30, 12, 31, 32, 15, 35, 36, 16, 17, 18, 37, 19, 38, 20, 39, 20, 40, 41 }, order { single, single, single, single, double, 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, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 11, bottom 6, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 12, below 30, parity clockwise, type tetrahedral }, planar { left 11, ltop 8, lbottom 31, right 12, rtop 10, rbottom 32, parity same, type planar } }, 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 }, conformers { { x { { -55181, 10, -4 }, { 16017, 10, -4 }, { 388, 10, -4 }, { -5659, 10, -4 }, { -39447, 10, -4 }, { -24298, 10, -4 }, { -4743, 10, -3 }, { -19973, 10, -4 }, { -54941, 10, -4 }, { -46319, 10, -4 }, { -26628, 10, -4 }, { -38288, 10, -4 }, { 328, 10, -3 }, { 26426, 10, -4 }, { 39685, 10, -4 }, { 46637, 10, -4 }, { 45055, 10, -4 }, { 58963, 10, -4 }, { 57379, 10, -4 }, { 64334, 10, -4 }, { -43533, 10, -4 }, { -40857, 10, -4 }, { -20053, 10, -4 }, { -19882, 10, -4 }, { -55086, 10, -4 }, { -41165, 10, -4 }, { -22282, 10, -4 }, { -60939, 10, -4 }, { -62304, 10, -4 }, { -39833, 10, -4 }, { -21998, 10, -4 }, { -42383, 10, -4 }, { -1817, 10, -4 }, { -59582, 10, -4 }, { 26086, 10, -4 }, { 24927, 10, -4 }, { 42546, 10, -4 }, { 39724, 10, -4 }, { 64375, 10, -4 }, { 6156, 10, -3 }, { 73929, 10, -4 } }, y { { -22962, 10, -4 }, { 116, 10, -3 }, { 691, 10, -3 }, { 933, 10, -4 }, { 19125, 10, -4 }, { 16705, 10, -4 }, { 14128, 10, -4 }, { 2321, 10, -4 }, { 898, 10, -4 }, { -11781, 10, -4 }, { -7606, 10, -4 }, { -1366, 10, -3 }, { 3344, 10, -4 }, { 3293, 10, -4 }, { 481, 10, -4 }, { 1073, 10, -3 }, { -12384, 10, -4 }, { 8115, 10, -4 }, { -15, 10, -1 }, { -475, 10, -3 }, { 15024, 10, -4 }, { 29991, 10, -4 }, { 23328, 10, -4 }, { 20019, 10, -4 }, { 21706, 10, -4 }, { 13604, 10, -4 }, { 97, 10, -4 }, { 1412, 10, -4 }, { 5, 10, -4 }, { -12053, 10, -4 }, { -965, 10, -3 }, { -20324, 10, -4 }, { -1603, 10, -4 }, { -22234, 10, -4 }, { 13656, 10, -4 }, { -3328, 10, -4 }, { 2079, 10, -3 }, { -20457, 10, -4 }, { 16094, 10, -4 }, { -25018, 10, -4 }, { -6788, 10, -4 } }, z { { -4446, 10, -4 }, { -1305, 10, -4 }, { -1712, 10, -3 }, { 4465, 10, -4 }, { 6796, 10, -4 }, { 6077, 10, -4 }, { -5286, 10, -4 }, { 3075, 10, -4 }, { -3163, 10, -4 }, { -3136, 10, -4 }, { 12147, 10, -4 }, { 9429, 10, -4 }, { -5745, 10, -4 }, { -10906, 10, -4 }, { -4466, 10, -4 }, { 1951, 10, -4 }, { -4896, 10, -4 }, { 7936, 10, -4 }, { 1089, 10, -4 }, { 7504, 10, -4 }, { 16107, 10, -4 }, { 7539, 10, -4 }, { -1589, 10, -4 }, { 15578, 10, -4 }, { -7433, 10, -4 }, { -14264, 10, -4 }, { -7395, 10, -4 }, { 6023, 10, -4 }, { -11271, 10, -4 }, { -11955, 10, -4 }, { 2178, 10, -3 }, { 16994, 10, -4 }, { 13525, 10, -4 }, { -13088, 10, -4 }, { -14494, 10, -4 }, { -19525, 10, -4 }, { 2371, 10, -4 }, { -9846, 10, -4 }, { 12937, 10, -4 }, { 759, 10, -4 }, { 12166, 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 "032E284300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 391069, 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 { 25372, 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 17988350556089054432", "10291535 26 17417538999850446985", "11315181 36 18409168818102952433", "12107183 9 17618506476279882280", "12236239 1 18259984885548945094", "12390115 104 9223239554916075255", "12596602 18 18272931614103114290", "12616971 3 17386020463309407861", "12730499 353 11095889285212101268", "12916748 109 13254796828653545040", "13583140 156 17774997981785921242", "13760787 5 15719402741328490212", "13914758 101 17894623730676676605", "14211702 104 18335993029129635547", "14251732 16 18272085037257320432", "14251752 14 11314302845936665596", "14251758 9 15285357331834282452", "14848160 23 18413107268742940626", "15183329 4 16298381370500647874", "15188451 53 18336260219339927626", "17844677 252 18343589542449868032", "17857418 61 18113616768457740106", "18222031 100 17240485810554766996", "18927931 339 18341060657352957767", "19377110 9 13901908860794419934", "19489759 90 18408603656404754681", "200 152 18409731785541925271", "220451 1 18336839606059077838", "22224240 67 14908185274458934367", "23081809 10 18040723567094299780", "23272321 79 12823291303872961306", "23402539 116 18408602561267215621", "23559900 14 18339353162976871777", "29717793 49 17748547048147950534", "314173 85 17022624169753596156", "4325135 7 12031784764505274297", "5104073 3 17702956824556492306", "5283173 99 18338795615834040537", "559249 180 18040715844743185883", "5924683 9 18410577292619186499", "59755656 520 15285362821477915369", "67856867 119 18336832012452085844", "7495541 125 17632855360683609704", "9965369 4 18187643565950318691", "9971528 1 17530970206855037692" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 389, 10, 0 }, { 1748, 10, -2 }, { 179, 10, -2 }, { 109, 10, -2 }, { 12, 10, 0 }, { 24, 10, -2 }, { 9, 10, -2 }, { 356, 10, -2 }, { -176, 10, -2 }, { -203, 10, -2 }, { -14, 10, -2 }, { -4, 10, -2 }, { -5, 10, -2 }, { 6, 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 { 797037, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2215, 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, 32, 142, 192, 225, 25, 237, 182, 62, 228, 19, 188, 218, 45, 239, 143, 120, 202, 259, 230, 184, 151, 194, 83, 79, 179, 40, 87, 136, 186, 195, 145, 264, 76, 240, 15, 100, 255, 35, 241, 247, 268, 144, 157, 236, 28, 33, 261, 128, 59, 165, 42, 269, 54, 222, 221, 48, 126, 34, 131, 51, 169, 245, 14, 217, 118, 27, 212, 10, 140, 7, 86, 191, 30, 13, 260, 41, 96, 56, 176, 26, 17, 94, 71, 199, 6, 77, 91, 84, 139, 123, 24, 246, 3, 158, 177, 205, 66, 37, 206, 129, 115, 244, 5, 250, 47, 106, 82, 270, 89, 215, 189, 219, 220, 134, 224, 55, 127, 173, 63, 242, 116, 193, 121, 190, 258, 256, 49, 198, 238, 111, 204, 85, 73, 97, 104, 99, 233, 155, 174, 214, 208, 210, 4, 231, 105, 72, 68, 69, 262, 39, 22, 153, 154, 2, 168, 95, 265, 137, 248, 160, 29, 8, 52, 234, 107, 103, 135, 251, 117, 101, 243, 23, 43, 149, 138, 93, 266, 102, 141, 181, 124, 163, 122, 58, 38, 113, 187, 75, 172, 257, 119, 254, 171, 46, 235, 253, 108, 209, 11, 88, 12, 180, 78, 216, 196, 203, 207, 197, 112, 57, 110, 150, 80, 16, 156, 227, 60, 18, 249, 162, 132, 226, 185, 175, 267, 133, 9, 200, 211, 70, 164, 36, 98, 183, 67, 90, 170, 61, 74, 146, 20, 130, 213, 201, 125, 114, 64, 223, 166, 229, 252, 159, 109, 178, 148, 147, 21, 50, 161, 232, 92, 81, 167, 65, 152, 263, 44, 31, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.68", "10 0.42", "11 -0.29", "12 -0.29", "13 0.78", "14 0.42", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.37", "34 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "8 0.44" } }, { 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 { 62, 10, -1 } }, { 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 { "5", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 4 donor", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }