PC-Compounds ::= { { id { id cid 19150215 }, 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 }, element { n, n, n, 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, c, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 23, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 7, 10, 31, 10, 23, 20, 24, 42, 15, 44, 45, 20, 23, 24, 28, 8, 9, 30, 11, 13, 12, 14, 15, 16, 32, 17, 33, 18, 34, 19, 35, 20, 21, 36, 22, 37, 21, 38, 22, 39, 40, 41, 43, 25, 27, 46, 27, 28, 29, 47, 48, 49, 50, 51 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { -14928, 10, -4 }, { -1681, 10, -4 }, { 32563, 10, -4 }, { 7425, 10, -4 }, { 2232, 10, -3 }, { 49748, 10, -4 }, { -27276, 10, -4 }, { -31038, 10, -4 }, { -38457, 10, -4 }, { -2432, 10, -4 }, { -27551, 10, -4 }, { -46767, 10, -4 }, { -38048, 10, -4 }, { -40347, 10, -4 }, { 8589, 10, -4 }, { -31073, 10, -4 }, { -56964, 10, -4 }, { -41569, 10, -4 }, { -50545, 10, -4 }, { 20831, 10, -4 }, { -38082, 10, -4 }, { -58853, 10, -4 }, { 1082, 10, -3 }, { 46204, 10, -4 }, { 55244, 10, -4 }, { 72829, 10, -4 }, { 68792, 10, -4 }, { 63004, 10, -4 }, { 87242, 10, -4 }, { -25518, 10, -4 }, { -15858, 10, -4 }, { -22238, 10, -4 }, { -45524, 10, -4 }, { -40846, 10, -4 }, { -33931, 10, -4 }, { -28394, 10, -4 }, { -63409, 10, -4 }, { -47032, 10, -4 }, { -5201, 10, -3 }, { -40833, 10, -4 }, { -66784, 10, -4 }, { 3081, 10, -3 }, { 11719, 10, -4 }, { -1609, 10, -4 }, { 15598, 10, -4 }, { 52048, 10, -4 }, { 76109, 10, -4 }, { 65525, 10, -4 }, { 92984, 10, -4 }, { 88719, 10, -4 }, { 91323, 10, -4 } }, y { { 5735, 10, -4 }, { -6873, 10, -4 }, { 712, 10, -3 }, { 15718, 10, -4 }, { -6237, 10, -4 }, { -3771, 10, -4 }, { 1053, 10, -4 }, { -12711, 10, -4 }, { 11303, 10, -4 }, { 1745, 10, -4 }, { -17204, 10, -4 }, { 10544, 10, -4 }, { -21089, 10, -4 }, { 21419, 10, -4 }, { 6746, 10, -4 }, { -30076, 10, -4 }, { 19897, 10, -4 }, { -33961, 10, -4 }, { 30771, 10, -4 }, { 2363, 10, -4 }, { -38454, 10, -4 }, { 30011, 10, -4 }, { -10393, 10, -4 }, { 4655, 10, -4 }, { 11111, 10, -4 }, { 165, 10, -4 }, { 8769, 10, -4 }, { -5801, 10, -4 }, { -2553, 10, -4 }, { 642, 10, -4 }, { 9374, 10, -4 }, { -1092, 10, -3 }, { 296, 10, -3 }, { -17717, 10, -4 }, { 22146, 10, -4 }, { -33566, 10, -4 }, { 19337, 10, -4 }, { -40483, 10, -4 }, { 38652, 10, -4 }, { -48472, 10, -4 }, { 37301, 10, -4 }, { 10557, 10, -4 }, { -17309, 10, -4 }, { 19346, 10, -4 }, { 20106, 10, -4 }, { 17834, 10, -4 }, { 13709, 10, -4 }, { -12598, 10, -4 }, { -2111, 10, -4 }, { -12557, 10, -4 }, { 4816, 10, -4 } }, z { { -1507, 10, -4 }, { 12958, 10, -4 }, { -5778, 10, -4 }, { -14765, 10, -4 }, { 10882, 10, -4 }, { 6397, 10, -4 }, { 4809, 10, -4 }, { 467, 10, -4 }, { 2881, 10, -4 }, { 2604, 10, -4 }, { -1227, 10, -3 }, { -8298, 10, -4 }, { 9141, 10, -4 }, { 12299, 10, -4 }, { -4025, 10, -4 }, { -1633, 10, -3 }, { -10056, 10, -4 }, { 5081, 10, -4 }, { 10541, 10, -4 }, { 593, 10, -4 }, { -7655, 10, -4 }, { -637, 10, -4 }, { 16523, 10, -4 }, { -3564, 10, -4 }, { -11847, 10, -4 }, { 375, 10, -4 }, { -9774, 10, -4 }, { 8112, 10, -4 }, { 2842, 10, -4 }, { 15664, 10, -4 }, { -10921, 10, -4 }, { -19359, 10, -4 }, { -15952, 10, -4 }, { 19087, 10, -4 }, { 2104, 10, -3 }, { -2626, 10, -3 }, { -1878, 10, -3 }, { 11832, 10, -4 }, { 17869, 10, -4 }, { -10821, 10, -4 }, { -2014, 10, -4 }, { -15172, 10, -4 }, { 24809, 10, -4 }, { -17458, 10, -4 }, { -18754, 10, -4 }, { -19744, 10, -4 }, { -16108, 10, -4 }, { 16194, 10, -4 }, { -6475, 10, -4 }, { 705, 10, -3 }, { 983, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0124358700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1170264, 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 { 55978, 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 { "105312 117 18342462496145141973", "11135926 11 16298380254621288258", "11315181 36 18412545426711980577", "11331351 85 17968099656339688924", "11545043 162 18060136587222614682", "11796584 16 18272653429140274462", "11809386 21 18337669827511899571", "12236239 1 18259985959391184344", "12616971 3 17313110756655642012", "13540713 4 17702082863363067593", "13583140 156 17418371415349989190", "13690498 29 18200028589928564567", "13911987 19 18265320722018735093", "14400156 188 17612599234687889619", "15021287 119 17022627489388919324", "15131766 46 14854179522170357295", "15183329 4 17313095389600435714", "15361156 5 18041577870813222622", "15439362 3 18053386488182587207", "15876981 60 18335144236438992117", "16114785 44 16298651795459988383", "17093844 174 18343298180479079840", "17844677 252 18271246144134406472", "20505436 4 18114741530493603523", "20771845 165 18122910832947027717", "21130935 74 18408884054178371106", "21236236 1 18260832630441512682", "21756936 100 17967818236743280841", "21781055 127 17629479697014782137", "23081809 10 17968381238653196660", "23402539 116 18186519925755403796", "23522609 53 17969529094359725052", "23559900 14 18059568105335803752", "24771293 8 17968938721430476188", "25147074 1 18114166519639246027", "32027 91 17771367287397508654", "3610482 184 17968679184360015564", "4015057 19 14764337280034627114", "4073 2 18342459231959694110", "4403749 210 17917418883221971110", "4409770 3 18343301501164383583", "44802255 64 17895464835786973823", "4938544 92 18413950589760956717", "497634 4 17822006566650814919", "5028188 123 18411144650184857388", "504843 32 18334292025650633783", "58260988 114 17096383868305914475", "6009941 240 18131070416184495934", "6691757 9 18272093773511002961", "9831232 110 18200607913136102190" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56692, 10, -2 }, { 1995, 10, -2 }, { 355, 10, -2 }, { 136, 10, -2 }, { 4123, 10, -2 }, { 209, 10, -2 }, { 4, 10, -2 }, { -616, 10, -2 }, { 115, 10, -2 }, { -1051, 10, -2 }, { 39, 10, -2 }, { -35, 10, -2 }, { 18, 10, -2 }, { -173, 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 { 1240862, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2989, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 167, 140, 50, 65, 30, 171, 142, 187, 131, 3, 170, 182, 115, 99, 37, 144, 134, 174, 4, 113, 192, 160, 184, 201, 23, 81, 66, 6, 10, 190, 129, 204, 179, 72, 96, 61, 117, 122, 86, 176, 14, 193, 92, 63, 128, 120, 68, 196, 97, 124, 62, 189, 107, 158, 177, 173, 150, 9, 132, 169, 168, 165, 157, 93, 205, 73, 143, 149, 191, 152, 180, 195, 57, 25, 199, 75, 71, 112, 95, 43, 127, 198, 28, 89, 16, 200, 156, 116, 185, 175, 87, 64, 59, 104, 181, 114, 186, 153, 121, 194, 119, 141, 110, 162, 105, 58, 123, 172, 118, 90, 145, 125, 35, 102, 31, 148, 53, 202, 137, 91, 163, 67, 78, 38, 46, 40, 108, 80, 146, 188, 19, 74, 21, 101, 109, 126, 138, 83, 111, 164, 85, 48, 36, 76, 94, 161, 183, 51, 206, 60, 52, 159, 45, 5, 166, 22, 8, 178, 26, 69, 133, 39, 135, 151, 130, 34, 18, 49, 106, 82, 203, 197, 17, 100, 20, 88, 56, 27, 84, 77, 154, 12, 15, 70, 42, 32, 147, 103, 47, 33, 29, 7, 54, 44, 11, 55, 13, 136, 2, 79, 41, 139, 24, 98, 155 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.87", "10 0.41", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 0.41", "21 -0.15", "22 -0.15", "23 0.47", "24 0.41", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.16", "29 0.14", "3 -0.6", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.4", "43 0.15", "44 0.4", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "5 -0.62", "6 -0.62", "7 0.66", "8 -0.14", "9 -0.14" } }, { 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 { "11", "1 1 donor", "1 3 donor", "1 4 cation", "1 4 donor", "3 1 2 10 cation", "3 2 5 23 cation", "3 3 6 24 cation", "6 2 5 10 15 20 23 rings", "6 6 24 25 26 27 28 rings", "6 8 11 13 16 18 21 rings", "6 9 12 14 17 19 22 rings" } } }, count { heavy-atom 29, 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 23 } } }