ZINC03814383 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.9095 -2.0914 0.9366 C 0 0 0 0 0 0 4.8681 -0.6420 0.4744 C 0 0 0 0 0 0 5.8314 -0.1527 -0.1120 O 0 0 0 0 0 0 3.5967 0.1716 0.7870 C 0 0 1 0 0 0 3.7274 1.7011 0.5623 C 0 0 0 0 0 0 2.3294 2.2006 0.1493 C 0 0 0 0 0 0 1.4257 0.9848 0.3664 C 0 0 2 0 0 0 2.3124 -0.2204 0.0072 C 0 0 2 0 0 0 1.5906 -1.4881 0.5108 C 0 0 0 0 0 0 0.1726 -1.6112 -0.0909 C 0 0 0 0 0 0 -0.7074 -0.3460 0.1308 C 0 0 1 0 0 0 0.0351 0.9540 -0.3007 C 0 0 1 0 0 0 -0.7988 2.1872 0.0811 C 0 0 0 0 0 0 -2.1862 2.1328 -0.5605 C 0 0 0 0 0 0 -2.9252 0.8543 -0.1958 C 0 0 0 0 0 0 -4.1744 0.9143 0.3134 C 0 0 0 0 0 0 -4.9564 -0.2925 0.6000 C 0 0 0 0 0 0 -6.0291 -0.2651 1.1971 O 0 0 0 0 0 0 -4.4104 -1.6213 0.0964 C 0 0 0 0 0 0 -2.8829 -1.6528 0.2324 C 0 0 0 0 0 0 -2.1582 -0.4592 -0.4573 C 0 0 2 0 0 0 -2.1401 -0.7106 -1.9835 C 0 0 0 0 0 0 2.6018 -0.3402 -1.5191 C 0 0 0 0 0 0 4.2453 -2.2447 1.7865 H 0 0 0 0 0 0 4.6020 -2.7499 0.1251 H 0 0 0 0 0 0 5.9229 -2.3591 1.2346 H 0 0 0 0 0 0 3.3979 0.0223 1.8487 H 0 0 0 0 0 0 4.0622 2.1871 1.4789 H 0 0 0 0 0 0 4.4515 1.9527 -0.2142 H 0 0 0 0 0 0 2.3254 2.5018 -0.8991 H 0 0 0 0 0 0 2.0113 3.0607 0.7395 H 0 0 0 0 0 0 1.2425 0.9492 1.4433 H 0 0 0 0 0 0 2.1656 -2.3819 0.2684 H 0 0 0 0 0 0 1.5125 -1.4638 1.5987 H 0 0 0 0 0 0 0.2549 -1.8339 -1.1531 H 0 0 0 0 0 0 -0.3026 -2.4843 0.3543 H 0 0 0 0 0 0 -0.8275 -0.2620 1.2128 H 0 0 0 0 0 0 0.1625 0.9671 -1.3817 H 0 0 0 0 0 0 -0.2935 3.0990 -0.2385 H 0 0 0 0 0 0 -0.8983 2.2528 1.1656 H 0 0 0 0 0 0 -2.0951 2.1883 -1.6456 H 0 0 0 0 0 0 -2.7643 3.0073 -0.2591 H 0 0 0 0 0 0 -4.6592 1.8630 0.4863 H 0 0 0 0 0 0 -4.8620 -2.4340 0.6654 H 0 0 0 0 0 0 -4.7095 -1.7503 -0.9433 H 0 0 0 0 0 0 -2.5176 -2.6035 -0.1559 H 0 0 0 0 0 0 -2.6476 -1.6617 1.2982 H 0 0 0 0 0 0 -1.7169 -1.6824 -2.2354 H 0 0 0 0 0 0 -3.1482 -0.6907 -2.3982 H 0 0 0 0 0 0 -1.5643 0.0412 -2.5215 H 0 0 0 0 0 0 3.1973 -1.2259 -1.7411 H 0 0 0 0 0 0 1.7002 -0.4216 -2.1224 H 0 0 0 0 0 0 3.1579 0.5150 -1.9034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 M END > ZINC03814383 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_2_8_5_27 > 7_S_8_12_6_32 > 8_S_4_7_9_23 > 11_S_21_12_10_37 > 12_S_11_7_13_38 > 21_R_15_11_20_22 > 36.2132 > 0.000124278 > 1 $$$$ ZINC03833952 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.9974 -2.1108 -0.7766 C 0 0 0 0 0 0 -4.9406 -0.6681 -0.2956 C 0 0 0 0 0 0 -5.8709 -0.1967 0.3553 O 0 0 0 0 0 0 -3.6977 0.1622 -0.6722 C 0 0 1 0 0 0 -3.8279 1.6869 -0.4170 C 0 0 0 0 0 0 -2.4119 2.1939 -0.0822 C 0 0 0 0 0 0 -1.5124 0.9902 -0.3723 C 0 0 2 0 0 0 -2.3649 -0.2288 0.0223 C 0 0 2 0 0 0 -1.6644 -1.4821 -0.5430 C 0 0 0 0 0 0 -0.2106 -1.6011 -0.0322 C 0 0 0 0 0 0 0.6433 -0.3252 -0.2904 C 0 0 1 0 0 0 -0.0837 0.9636 0.2085 C 0 0 1 0 0 0 0.7069 2.2238 -0.1882 C 0 0 0 0 0 0 2.1565 2.1617 0.3052 C 0 0 0 0 0 0 2.8591 0.8948 -0.2132 C 0 0 2 0 0 0 2.1252 -0.4157 0.2168 C 0 0 2 0 0 0 2.8582 -1.6008 -0.4739 C 0 0 0 0 0 0 4.3710 -1.6752 -0.1816 C 0 0 0 0 0 0 5.0644 -0.3365 -0.4108 C 0 0 0 0 0 0 6.1486 -0.2635 -0.9822 O 0 0 0 0 0 0 4.3619 0.9032 0.1342 C 0 0 0 0 0 0 2.1789 -0.6244 1.7545 C 0 0 0 0 0 0 -2.5601 -0.3740 1.5613 C 0 0 0 0 0 0 -4.6357 -2.7782 0.0048 H 0 0 0 0 0 0 -4.3846 -2.2452 -1.6672 H 0 0 0 0 0 0 -6.0247 -2.3837 -1.0169 H 0 0 0 0 0 0 -3.5624 0.0303 -1.7462 H 0 0 0 0 0 0 -4.2221 2.1830 -1.3042 H 0 0 0 0 0 0 -4.5055 1.9202 0.4058 H 0 0 0 0 0 0 -2.1375 3.0656 -0.6774 H 0 0 0 0 0 0 -2.3467 2.4797 0.9684 H 0 0 0 0 0 0 -1.3946 0.9719 -1.4587 H 0 0 0 0 0 0 -2.2158 -2.3846 -0.2790 H 0 0 0 0 0 0 -1.6540 -1.4416 -1.6332 H 0 0 0 0 0 0 -0.2242 -1.8420 1.0290 H 0 0 0 0 0 0 0.2398 -2.4625 -0.5230 H 0 0 0 0 0 0 0.6986 -0.2337 -1.3769 H 0 0 0 0 0 0 -0.1518 0.9551 1.2943 H 0 0 0 0 0 0 0.2271 3.1137 0.2206 H 0 0 0 0 0 0 0.6972 2.3415 -1.2727 H 0 0 0 0 0 0 2.1847 2.2006 1.3944 H 0 0 0 0 0 0 2.6886 3.0487 -0.0413 H 0 0 0 0 0 0 2.8079 0.9488 -1.3031 H 0 0 0 0 0 0 2.4191 -2.5506 -0.1712 H 0 0 0 0 0 0 2.7179 -1.5393 -1.5543 H 0 0 0 0 0 0 4.8401 -2.4303 -0.8124 H 0 0 0 0 0 0 4.5459 -1.9762 0.8506 H 0 0 0 0 0 0 4.8412 1.7861 -0.2889 H 0 0 0 0 0 0 4.5149 0.9483 1.2117 H 0 0 0 0 0 0 1.7526 -1.5836 2.0455 H 0 0 0 0 0 0 3.1973 -0.6171 2.1392 H 0 0 0 0 0 0 1.6385 0.1442 2.3037 H 0 0 0 0 0 0 -3.1360 -1.2669 1.8051 H 0 0 0 0 0 0 -1.6229 -0.4594 2.1073 H 0 0 0 0 0 0 -3.0964 0.4715 1.9922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 M END > ZINC03833952 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_2_8_5_27 > 7_S_8_12_6_32 > 8_S_4_7_9_23 > 11_S_16_12_10_37 > 12_R_7_11_13_38 > 15_S_16_21_14_43 > 16_S_11_15_17_22 > 40.5533 > 9.87447e-05 > 1 $$$$ ZINC03833953 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.6937 2.1894 -0.8508 C 0 0 0 0 0 0 4.6795 0.6855 -0.6177 C 0 0 0 0 0 0 5.6917 0.1124 -0.2199 O 0 0 0 0 0 0 3.3705 -0.0716 -0.9168 C 0 0 1 0 0 0 3.5013 -1.6173 -0.9460 C 0 0 0 0 0 0 2.1467 -2.1773 -0.4708 C 0 0 0 0 0 0 1.2434 -0.9440 -0.4027 C 0 0 2 0 0 0 2.1799 0.1927 0.0445 C 0 0 2 0 0 0 1.4292 1.5229 -0.1773 C 0 0 0 0 0 0 0.0805 1.5491 0.5772 C 0 0 0 0 0 0 -0.8339 0.3340 0.2493 C 0 0 1 0 0 0 -0.0697 -1.0188 0.4027 C 0 0 1 0 0 0 -0.9448 -2.2024 -0.0519 C 0 0 0 0 0 0 -2.3029 -2.2216 0.6662 C 0 0 0 0 0 0 -3.0622 -0.8872 0.5136 C 0 0 1 0 0 0 -2.2100 0.3293 1.0048 C 0 0 2 0 0 0 -3.0315 1.6277 0.7588 C 0 0 0 0 0 0 -3.4886 1.8334 -0.6937 C 0 0 0 0 0 0 -4.2478 0.6108 -1.1885 C 0 0 0 0 0 0 -5.3164 0.7104 -1.7848 O 0 0 0 0 0 0 -3.5901 -0.7402 -0.9366 C 0 0 0 0 0 0 -2.0094 0.2393 2.5391 C 0 0 0 0 0 0 2.6282 0.0754 1.5321 C 0 0 0 0 0 0 3.9470 2.4723 -1.5919 H 0 0 0 0 0 0 4.4820 2.7125 0.0811 H 0 0 0 0 0 0 5.6744 2.5022 -1.2083 H 0 0 0 0 0 0 3.0649 0.2403 -1.9159 H 0 0 0 0 0 0 3.7320 -1.9547 -1.9568 H 0 0 0 0 0 0 4.2984 -1.9852 -0.2980 H 0 0 0 0 0 0 1.7562 -2.9366 -1.1493 H 0 0 0 0 0 0 2.2472 -2.6366 0.5134 H 0 0 0 0 0 0 0.9505 -0.7426 -1.4362 H 0 0 0 0 0 0 2.0391 2.3681 0.1418 H 0 0 0 0 0 0 1.2417 1.6697 -1.2420 H 0 0 0 0 0 0 0.2683 1.6058 1.6478 H 0 0 0 0 0 0 -0.4227 2.4792 0.3172 H 0 0 0 0 0 0 -1.0557 0.4280 -0.8138 H 0 0 0 0 0 0 0.1782 -1.1885 1.4481 H 0 0 0 0 0 0 -0.4282 -3.1425 0.1442 H 0 0 0 0 0 0 -1.0925 -2.1641 -1.1311 H 0 0 0 0 0 0 -2.1504 -2.4471 1.7217 H 0 0 0 0 0 0 -2.9097 -3.0421 0.2811 H 0 0 0 0 0 0 -3.9478 -0.9518 1.1489 H 0 0 0 0 0 0 -3.9265 1.6054 1.3835 H 0 0 0 0 0 0 -2.4863 2.5086 1.0951 H 0 0 0 0 0 0 -2.6362 2.0080 -1.3490 H 0 0 0 0 0 0 -4.1348 2.7081 -0.7686 H 0 0 0 0 0 0 -2.7835 -0.8457 -1.6598 H 0 0 0 0 0 0 -4.3119 -1.5269 -1.1563 H 0 0 0 0 0 0 -1.5201 1.1277 2.9373 H 0 0 0 0 0 0 -2.9652 0.1537 3.0571 H 0 0 0 0 0 0 -1.4126 -0.6166 2.8472 H 0 0 0 0 0 0 3.2616 0.9138 1.8224 H 0 0 0 0 0 0 1.7960 0.0683 2.2328 H 0 0 0 0 0 0 3.2033 -0.8311 1.7211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 M END > ZINC03833953 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_2_8_5_27 > 7_S_8_12_6_32 > 8_S_4_7_9_23 > 11_S_16_12_10_37 > 12_R_7_11_13_38 > 15_R_16_21_14_43 > 16_S_11_15_17_22 > 41.7552 > 9.51758e-05 > 1 $$$$ ZINC03833954 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -5.0358 -2.1137 -0.8021 C 0 0 0 0 0 0 -4.9889 -0.6703 -0.3219 C 0 0 0 0 0 0 -5.9284 -0.2014 0.3174 O 0 0 0 0 0 0 -3.7454 0.1643 -0.6869 C 0 0 1 0 0 0 -3.8793 1.6870 -0.4213 C 0 0 0 0 0 0 -2.4656 2.1942 -0.0770 C 0 0 0 0 0 0 -1.5630 0.9943 -0.3725 C 0 0 2 0 0 0 -2.4146 -0.2295 0.0099 C 0 0 2 0 0 0 -1.7094 -1.4781 -0.5611 C 0 0 0 0 0 0 -0.2570 -1.5973 -0.0465 C 0 0 0 0 0 0 0.5937 -0.3180 -0.2953 C 0 0 1 0 0 0 -0.1363 0.9662 0.2131 C 0 0 1 0 0 0 0.6532 2.2336 -0.1658 C 0 0 0 0 0 0 2.1075 2.1663 0.3165 C 0 0 0 0 0 0 2.8013 0.9042 -0.2246 C 0 0 2 0 0 0 2.0754 -0.4086 0.2118 C 0 0 2 0 0 0 2.8099 -1.5965 -0.4731 C 0 0 0 0 0 0 4.3279 -1.6256 -0.2071 C 0 0 0 0 0 0 4.9948 -0.3020 -0.6046 C 0 0 1 0 0 0 4.3130 0.8911 0.0793 C 0 0 0 0 0 0 6.3548 -0.3300 -0.2332 O 0 0 0 0 0 0 2.1204 -0.6146 1.7513 C 0 0 0 0 0 0 -2.6158 -0.3860 1.5470 C 0 0 0 0 0 0 -6.0608 -2.3928 -1.0454 H 0 0 0 0 0 0 -4.4194 -2.2450 -1.6907 H 0 0 0 0 0 0 -4.6727 -2.7785 -0.0191 H 0 0 0 0 0 0 -3.6055 0.0404 -1.7612 H 0 0 0 0 0 0 -4.2708 2.1888 -1.3065 H 0 0 0 0 0 0 -4.5605 1.9132 0.4005 H 0 0 0 0 0 0 -2.1901 3.0708 -0.6642 H 0 0 0 0 0 0 -2.4049 2.4719 0.9761 H 0 0 0 0 0 0 -1.4410 0.9843 -1.4586 H 0 0 0 0 0 0 -1.6956 -1.4305 -1.6509 H 0 0 0 0 0 0 -2.2594 -2.3834 -0.3043 H 0 0 0 0 0 0 0.1991 -2.4544 -0.5398 H 0 0 0 0 0 0 -0.2726 -1.8436 1.0134 H 0 0 0 0 0 0 0.6492 -0.2192 -1.3810 H 0 0 0 0 0 0 -0.2095 0.9473 1.2982 H 0 0 0 0 0 0 0.6375 2.3690 -1.2481 H 0 0 0 0 0 0 0.1749 3.1163 0.2598 H 0 0 0 0 0 0 2.1475 2.1924 1.4056 H 0 0 0 0 0 0 2.6372 3.0566 -0.0246 H 0 0 0 0 0 0 2.7252 0.9664 -1.3119 H 0 0 0 0 0 0 2.3909 -2.5472 -0.1442 H 0 0 0 0 0 0 2.6475 -1.5530 -1.5509 H 0 0 0 0 0 0 4.5168 -1.8365 0.8458 H 0 0 0 0 0 0 4.7757 -2.4506 -0.7617 H 0 0 0 0 0 0 4.9359 -0.1762 -1.6873 H 0 0 0 0 0 0 4.4908 0.8686 1.1543 H 0 0 0 0 0 0 4.7692 1.8152 -0.2776 H 0 0 0 0 0 0 6.7914 -1.0177 -0.7130 H 0 0 0 0 0 0 1.6978 -1.5756 2.0409 H 0 0 0 0 0 0 3.1345 -0.6013 2.1455 H 0 0 0 0 0 0 1.5742 0.1511 2.2979 H 0 0 0 0 0 0 -3.1914 -1.2814 1.7823 H 0 0 0 0 0 0 -1.6806 -0.4742 2.0960 H 0 0 0 0 0 0 -3.1545 0.4558 1.9821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 M END > ZINC03833954 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_2_8_5_27 > 7_S_8_12_6_32 > 8_S_4_7_9_23 > 11_S_16_12_10_37 > 12_R_7_11_13_38 > 15_S_16_20_14_43 > 16_S_11_15_17_22 > 19_S_21_20_18_48 > 44.4106 > 0.000114982 > 1 $$$$ ZINC04199917 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.6799 2.6047 -0.5484 C 0 0 0 0 0 0 4.6700 1.0978 -0.7090 C 0 0 0 0 0 0 3.6903 0.2430 -0.3464 C 0 0 0 0 0 0 3.8085 -1.2092 -0.5609 C 0 0 0 0 0 0 4.7829 -1.8153 -1.0037 O 0 0 0 0 0 0 2.5222 -1.9104 -0.1502 C 0 0 0 0 0 0 1.5317 -0.7440 -0.2301 C 0 0 2 0 0 0 2.3067 0.5054 0.2475 C 0 0 2 0 0 0 1.5184 1.7210 -0.2931 C 0 0 0 0 0 0 0.0524 1.7121 0.2084 C 0 0 0 0 0 0 -0.7070 0.3748 -0.0498 C 0 0 1 0 0 0 0.1270 -0.8672 0.3874 C 0 0 1 0 0 0 -0.5800 -2.1562 -0.0587 C 0 0 0 0 0 0 -1.9903 -2.2369 0.5292 C 0 0 0 0 0 0 -2.8233 -1.0152 0.1696 C 0 0 0 0 0 0 -4.0458 -1.1665 -0.3837 C 0 0 0 0 0 0 -4.9182 -0.0227 -0.6684 C 0 0 0 0 0 0 -5.9664 -0.1257 -1.2996 O 0 0 0 0 0 0 -4.5026 1.3347 -0.1183 C 0 0 0 0 0 0 -2.9795 1.4968 -0.2006 C 0 0 0 0 0 0 -2.1806 0.3515 0.4884 C 0 0 2 0 0 0 -2.2364 0.5645 2.0196 C 0 0 0 0 0 0 2.4734 0.5979 1.7874 C 0 0 0 0 0 0 5.7038 2.9507 -0.4052 H 0 0 0 0 0 0 4.2779 3.0882 -1.4389 H 0 0 0 0 0 0 4.1104 2.9225 0.3231 H 0 0 0 0 0 0 5.5519 0.6892 -1.1845 H 0 0 0 0 0 0 2.6184 -2.3015 0.8622 H 0 0 0 0 0 0 2.2734 -2.7231 -0.8323 H 0 0 0 0 0 0 1.3563 -0.6279 -1.3039 H 0 0 0 0 0 0 1.9765 2.6603 0.0092 H 0 0 0 0 0 0 1.5297 1.7182 -1.3842 H 0 0 0 0 0 0 -0.4683 2.5368 -0.2771 H 0 0 0 0 0 0 0.0428 1.9518 1.2697 H 0 0 0 0 0 0 -0.7870 0.2987 -1.1361 H 0 0 0 0 0 0 0.2166 -0.8991 1.4719 H 0 0 0 0 0 0 -0.6339 -2.1993 -1.1477 H 0 0 0 0 0 0 -0.0094 -3.0300 0.2576 H 0 0 0 0 0 0 -1.9351 -2.3157 1.6153 H 0 0 0 0 0 0 -2.4804 -3.1480 0.1833 H 0 0 0 0 0 0 -4.4423 -2.1477 -0.5958 H 0 0 0 0 0 0 -4.8457 1.4138 0.9127 H 0 0 0 0 0 0 -5.0019 2.1202 -0.6858 H 0 0 0 0 0 0 -2.7071 2.4650 0.2199 H 0 0 0 0 0 0 -2.7113 1.5505 -1.2572 H 0 0 0 0 0 0 -1.9056 1.5612 2.3092 H 0 0 0 0 0 0 -3.2533 0.4506 2.3960 H 0 0 0 0 0 0 -1.6196 -0.1507 2.5619 H 0 0 0 0 0 0 3.0758 1.4650 2.0594 H 0 0 0 0 0 0 1.5301 0.6921 2.3215 H 0 0 0 0 0 0 2.9775 -0.2791 2.1946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 M END > ZINC04199917 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_S_8_12_6_30 > 8_S_3_7_9_23 > 11_S_21_12_10_35 > 12_R_7_11_13_36 > 21_R_15_11_20_22 > 36.1572 > 0.000108104 > 1 $$$$ ZINC04199918 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.9104 1.1378 -1.1520 C 0 0 0 0 0 0 4.5235 1.2913 -0.5494 C 0 0 0 0 0 0 3.6477 0.3333 -0.1703 C 0 0 0 0 0 0 3.8131 -1.1323 -0.3002 C 0 0 0 0 0 0 4.8240 -1.7592 -0.6093 O 0 0 0 0 0 0 2.5049 -1.8382 0.0374 C 0 0 0 0 0 0 1.5043 -0.6883 -0.1198 C 0 0 2 0 0 0 2.2462 0.5671 0.3772 C 0 0 2 0 0 0 1.4869 1.7858 -0.1883 C 0 0 0 0 0 0 0.0045 1.7765 0.2601 C 0 0 0 0 0 0 -0.7409 0.4362 -0.0293 C 0 0 1 0 0 0 0.0755 -0.8072 0.4406 C 0 0 1 0 0 0 -0.6122 -2.0967 -0.0323 C 0 0 0 0 0 0 -2.0447 -2.1777 0.4989 C 0 0 0 0 0 0 -2.8631 -0.9569 0.1043 C 0 0 0 0 0 0 -4.0617 -1.1100 -0.4985 C 0 0 0 0 0 0 -4.9230 0.0325 -0.8196 C 0 0 0 0 0 0 -5.9439 -0.0718 -1.4940 O 0 0 0 0 0 0 -4.5322 1.3906 -0.2531 C 0 0 0 0 0 0 -3.0073 1.5548 -0.2731 C 0 0 0 0 0 0 -2.2354 0.4108 0.4482 C 0 0 2 0 0 0 -2.3535 0.6243 1.9757 C 0 0 0 0 0 0 2.3628 0.6709 1.9221 C 0 0 0 0 0 0 6.1890 0.1075 -1.3616 H 0 0 0 0 0 0 5.9659 1.6889 -2.0908 H 0 0 0 0 0 0 6.6560 1.5530 -0.4739 H 0 0 0 0 0 0 4.2280 2.3191 -0.4046 H 0 0 0 0 0 0 2.3081 -2.6634 -0.6465 H 0 0 0 0 0 0 2.5411 -2.2160 1.0587 H 0 0 0 0 0 0 1.3799 -0.5893 -1.2021 H 0 0 0 0 0 0 1.5328 1.7808 -1.2787 H 0 0 0 0 0 0 1.9583 2.7164 0.1298 H 0 0 0 0 0 0 -0.4990 2.6010 -0.2434 H 0 0 0 0 0 0 -0.0452 2.0145 1.3207 H 0 0 0 0 0 0 -0.7760 0.3600 -1.1180 H 0 0 0 0 0 0 0.1216 -0.8379 1.5280 H 0 0 0 0 0 0 -0.0536 -2.9697 0.3069 H 0 0 0 0 0 0 -0.6227 -2.1406 -1.1224 H 0 0 0 0 0 0 -2.0330 -2.2552 1.5864 H 0 0 0 0 0 0 -2.5199 -3.0895 0.1347 H 0 0 0 0 0 0 -4.4482 -2.0918 -0.7259 H 0 0 0 0 0 0 -4.9173 1.4691 0.7630 H 0 0 0 0 0 0 -5.0091 2.1753 -0.8406 H 0 0 0 0 0 0 -2.7540 2.5234 0.1579 H 0 0 0 0 0 0 -2.6962 1.6087 -1.3179 H 0 0 0 0 0 0 -1.7581 -0.0897 2.5429 H 0 0 0 0 0 0 -2.0363 1.6217 2.2780 H 0 0 0 0 0 0 -3.3847 0.5091 2.3107 H 0 0 0 0 0 0 1.4017 0.7552 2.4255 H 0 0 0 0 0 0 2.8654 -0.1952 2.3537 H 0 0 0 0 0 0 2.9445 1.5485 2.2064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 M END > ZINC04199918 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_S_8_12_6_30 > 8_S_3_7_9_23 > 11_S_21_12_10_35 > 12_R_7_11_13_36 > 21_R_15_11_20_22 > 38.1775 > 7.18036e-05 > 1 $$$$ ZINC03833823 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.3130 -0.0785 -1.5447 C 0 0 0 0 0 0 2.0315 0.0526 -0.0180 C 0 0 2 0 0 0 1.4072 -1.2526 0.5205 C 0 0 0 0 0 0 -0.0043 -1.4902 -0.0620 C 0 0 0 0 0 0 -0.9715 -0.2879 0.1442 C 0 0 1 0 0 0 -0.3294 1.0523 -0.3230 C 0 0 2 0 0 0 1.0622 1.1976 0.3267 C 0 0 2 0 0 0 1.8707 2.4717 0.0742 C 0 0 0 0 0 0 3.3047 2.0868 0.4843 C 0 0 0 0 0 0 3.2926 0.5553 0.7368 C 0 0 2 0 0 0 4.6199 -0.1653 0.4248 C 0 0 0 0 0 0 5.5270 0.3922 -0.1943 O 0 0 0 0 0 0 4.7524 -1.6174 0.9027 C 0 0 0 0 0 0 6.0969 -1.9564 1.2059 O 0 0 0 0 0 0 -1.2464 2.2301 0.0430 C 0 0 0 0 0 0 -2.6329 2.0621 -0.5806 C 0 0 0 0 0 0 -3.2735 0.7417 -0.1807 C 0 0 0 0 0 0 -4.5184 0.7223 0.3423 C 0 0 0 0 0 0 -5.2076 -0.5314 0.6632 C 0 0 0 0 0 0 -6.2723 -0.5691 1.2740 O 0 0 0 0 0 0 -4.5725 -1.8276 0.1794 C 0 0 0 0 0 0 -3.0454 -1.7462 0.2979 C 0 0 0 0 0 0 -2.4162 -0.5182 -0.4244 C 0 0 2 0 0 0 -2.3957 -0.7999 -1.9453 C 0 0 0 0 0 0 2.8011 0.8069 -1.9524 H 0 0 0 0 0 0 2.9691 -0.9225 -1.7578 H 0 0 0 0 0 0 1.4132 -0.2366 -2.1356 H 0 0 0 0 0 0 2.0381 -2.1103 0.2892 H 0 0 0 0 0 0 1.3373 -1.2100 1.6085 H 0 0 0 0 0 0 -0.4110 -2.3857 0.4060 H 0 0 0 0 0 0 0.0827 -1.7283 -1.1206 H 0 0 0 0 0 0 -1.0865 -0.1895 1.2255 H 0 0 0 0 0 0 -0.2146 1.0515 -1.4055 H 0 0 0 0 0 0 0.8931 1.1722 1.4063 H 0 0 0 0 0 0 1.8360 2.7482 -0.9804 H 0 0 0 0 0 0 1.4948 3.3192 0.6485 H 0 0 0 0 0 0 4.0022 2.3806 -0.3017 H 0 0 0 0 0 0 3.6079 2.6128 1.3899 H 0 0 0 0 0 0 3.1200 0.4117 1.8038 H 0 0 0 0 0 0 4.1281 -1.7703 1.7831 H 0 0 0 0 0 0 4.3851 -2.2745 0.1145 H 0 0 0 0 0 0 6.1485 -2.8745 1.4187 H 0 0 0 0 0 0 -1.3390 2.3121 1.1269 H 0 0 0 0 0 0 -0.8120 3.1690 -0.3018 H 0 0 0 0 0 0 -3.2696 2.8989 -0.2902 H 0 0 0 0 0 0 -2.5577 2.1010 -1.6676 H 0 0 0 0 0 0 -5.0687 1.6370 0.5015 H 0 0 0 0 0 0 -4.9584 -2.6588 0.7698 H 0 0 0 0 0 0 -4.8726 -1.9991 -0.8538 H 0 0 0 0 0 0 -2.7992 -1.7157 1.3608 H 0 0 0 0 0 0 -2.6167 -2.6762 -0.0755 H 0 0 0 0 0 0 -3.4069 -0.8615 -2.3482 H 0 0 0 0 0 0 -1.8817 -0.0201 -2.5054 H 0 0 0 0 0 0 -1.9060 -1.7438 -2.1825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 23 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 M END > ZINC03833823 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_23_6_4_32 > 6_S_5_7_15_33 > 7_S_2_6_8_34 > 10_S_11_2_9_39 > 23_R_17_5_22_24 > 54.8376 > 7.76821e-05 > 1 $$$$ ZINC03833821 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.1900 -0.1541 -1.5657 C 0 0 0 0 0 0 1.8491 0.0845 -0.0609 C 0 0 2 0 0 0 1.2033 -1.1867 0.5619 C 0 0 0 0 0 0 -0.2155 -1.5033 0.0221 C 0 0 1 0 0 0 -1.1767 -0.2654 0.0180 C 0 0 1 0 0 0 -0.5196 1.0326 -0.5506 C 0 0 2 0 0 0 0.8511 1.2431 0.1300 C 0 0 2 0 0 0 1.6567 2.5003 -0.1996 C 0 0 0 0 0 0 3.0867 2.1729 0.2738 C 0 0 0 0 0 0 3.1080 0.6668 0.6771 C 0 0 2 0 0 0 4.4605 -0.0387 0.3823 C 0 0 0 0 0 0 5.4193 0.5889 -0.0699 O 0 0 0 0 0 0 4.5813 -1.5301 0.7412 C 0 0 0 0 0 0 5.9340 -1.9656 0.8106 O 0 0 0 0 0 0 2.8997 0.6305 2.0825 O 0 0 0 0 0 0 -1.4262 2.2606 -0.3106 C 0 0 0 0 0 0 -2.8576 2.0499 -0.8145 C 0 0 0 0 0 0 -3.4480 0.7819 -0.2226 C 0 0 0 0 0 0 -4.5655 0.8215 0.5321 C 0 0 0 0 0 0 -5.1163 -0.3849 1.1623 C 0 0 0 0 0 0 -6.1389 -0.3402 1.8414 O 0 0 0 0 0 0 -4.3964 -1.6456 0.9574 C 0 0 0 0 0 0 -3.2817 -1.6871 0.2066 C 0 0 0 0 0 0 -2.6406 -0.4963 -0.5086 C 0 0 2 0 0 0 -2.7198 -0.7853 -2.0266 C 0 0 0 0 0 0 -0.1035 -2.1292 -1.2405 O 0 0 0 0 0 0 1.3109 -0.2967 -2.1894 H 0 0 0 0 0 0 2.7378 0.6781 -2.0075 H 0 0 0 0 0 0 2.8030 -1.0439 -1.7034 H 0 0 0 0 0 0 1.1017 -1.0446 1.6385 H 0 0 0 0 0 0 1.8501 -2.0543 0.4479 H 0 0 0 0 0 0 -0.6386 -2.2574 0.6863 H 0 0 0 0 0 0 -1.3085 -0.0535 1.0814 H 0 0 0 0 0 0 -0.3828 0.9279 -1.6250 H 0 0 0 0 0 0 0.6322 1.3168 1.1978 H 0 0 0 0 0 0 1.6440 2.6946 -1.2728 H 0 0 0 0 0 0 1.2561 3.3831 0.2996 H 0 0 0 0 0 0 3.7758 2.3903 -0.5440 H 0 0 0 0 0 0 3.3846 2.8213 1.0985 H 0 0 0 0 0 0 4.0874 -1.7088 1.6966 H 0 0 0 0 0 0 4.0612 -2.1145 -0.0164 H 0 0 0 0 0 0 5.9574 -2.8861 1.0180 H 0 0 0 0 0 0 3.6076 1.1148 2.4842 H 0 0 0 0 0 0 -1.4599 2.4880 0.7560 H 0 0 0 0 0 0 -1.0033 3.1405 -0.7962 H 0 0 0 0 0 0 -2.8704 1.9859 -1.9024 H 0 0 0 0 0 0 -3.4710 2.9137 -0.5549 H 0 0 0 0 0 0 -5.0819 1.7518 0.7132 H 0 0 0 0 0 0 -4.7953 -2.5373 1.4168 H 0 0 0 0 0 0 -2.8007 -2.6428 0.0613 H 0 0 0 0 0 0 -2.1475 -0.0759 -2.6219 H 0 0 0 0 0 0 -2.3514 -1.7786 -2.2782 H 0 0 0 0 0 0 -3.7513 -0.7436 -2.3780 H 0 0 0 0 0 0 0.3681 -2.9420 -1.1449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 32 1 0 0 0 5 24 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 M END > ZINC03833821 > 1 > CORINA 3.44 0027 09.01.2008 > 0.98 > 2_S_10_7_3_1 > 4_S_26_5_3_32 > 5_S_4_24_6_33 > 6_S_5_7_16_34 > 7_S_2_6_8_35 > 10_R_15_11_2_9 > 24_R_18_5_23_25 > 73.695 > 0.00010118 > 1 $$$$ ZINC03833822 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.6830 0.6494 2.1582 C 0 0 0 0 0 0 -2.6507 0.4606 0.6189 C 0 0 2 0 0 0 -3.3683 1.7109 0.0256 C 0 0 0 0 0 0 -3.9308 1.5040 -1.3841 C 0 0 0 0 0 0 -4.8728 0.3065 -1.3836 C 0 0 0 0 0 0 -5.9116 0.3477 -2.0372 O 0 0 0 0 0 0 -4.4557 -0.8717 -0.6171 C 0 0 0 0 0 0 -3.4282 -0.8189 0.2575 C 0 0 0 0 0 0 -2.8603 -2.0889 0.8628 C 0 0 0 0 0 0 -1.4249 -2.2906 0.3598 C 0 0 0 0 0 0 -0.5198 -1.0545 0.5814 C 0 0 2 0 0 0 -1.1931 0.2590 0.0575 C 0 0 2 0 0 0 -0.2315 1.4949 0.0901 C 0 0 2 0 0 0 1.1762 1.2018 -0.4912 C 0 0 0 0 0 0 1.8365 -0.0930 0.0640 C 0 0 1 0 0 0 0.8320 -1.2441 -0.1413 C 0 0 1 0 0 0 1.6448 -2.5119 0.1234 C 0 0 0 0 0 0 3.0610 -2.1684 -0.3798 C 0 0 0 0 0 0 3.0726 -0.6490 -0.7306 C 0 0 2 0 0 0 4.4343 0.0451 -0.4515 C 0 0 0 0 0 0 5.4071 -0.6002 -0.0580 O 0 0 0 0 0 0 4.5442 1.5499 -0.7531 C 0 0 0 0 0 0 5.8941 1.9878 -0.8529 O 0 0 0 0 0 0 2.8237 -0.5638 -2.1273 O 0 0 0 0 0 0 2.2222 0.0911 1.5659 C 0 0 0 0 0 0 -0.0983 2.0617 1.3783 O 0 0 0 0 0 0 -2.3403 1.6404 2.4532 H 0 0 0 0 0 0 -3.6972 0.5459 2.5453 H 0 0 0 0 0 0 -2.0635 -0.0656 2.6953 H 0 0 0 0 0 0 -2.7354 2.5953 0.0579 H 0 0 0 0 0 0 -4.2162 1.9692 0.6637 H 0 0 0 0 0 0 -3.1301 1.3254 -2.1011 H 0 0 0 0 0 0 -4.4748 2.3890 -1.7145 H 0 0 0 0 0 0 -4.9433 -1.8063 -0.8487 H 0 0 0 0 0 0 -3.4715 -2.9499 0.5893 H 0 0 0 0 0 0 -2.8862 -2.0362 1.9508 H 0 0 0 0 0 0 -1.4608 -2.5259 -0.7050 H 0 0 0 0 0 0 -0.9931 -3.1644 0.8486 H 0 0 0 0 0 0 -0.3458 -0.9692 1.6515 H 0 0 0 0 0 0 -1.3359 0.0833 -1.0104 H 0 0 0 0 0 0 -0.6612 2.2766 -0.5360 H 0 0 0 0 0 0 1.8245 2.0650 -0.3538 H 0 0 0 0 0 0 1.0528 1.1050 -1.5704 H 0 0 0 0 0 0 0.5847 -1.2819 -1.2047 H 0 0 0 0 0 0 1.6627 -2.7416 1.1895 H 0 0 0 0 0 0 1.2290 -3.3776 -0.3930 H 0 0 0 0 0 0 3.7735 -2.4145 0.4093 H 0 0 0 0 0 0 3.3339 -2.7876 -1.2350 H 0 0 0 0 0 0 4.0169 1.7674 -1.6822 H 0 0 0 0 0 0 4.0521 2.1029 0.0457 H 0 0 0 0 0 0 5.9114 2.9166 -1.0208 H 0 0 0 0 0 0 3.5221 -1.0297 -2.5659 H 0 0 0 0 0 0 1.3633 0.2160 2.2205 H 0 0 0 0 0 0 2.8431 0.9732 1.7167 H 0 0 0 0 0 0 2.7790 -0.7579 1.9622 H 0 0 0 0 0 0 0.3219 2.9046 1.3057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 M END > ZINC03833822 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_8_12_3_1 > 11_S_12_16_10_39 > 12_S_13_2_11_40 > 13_S_26_12_14_41 > 15_S_19_16_14_25 > 16_S_15_11_17_44 > 19_R_24_20_15_18 > 85.7605 > 0.000156302 > 1 $$$$ ZINC03833824 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.4766 -0.8674 1.8923 C 0 0 0 0 0 0 2.4401 -0.5376 0.3786 C 0 0 2 0 0 0 3.0619 -1.7315 -0.4055 C 0 0 0 0 0 0 4.5909 -1.8088 -0.3143 C 0 0 0 0 0 0 5.2075 -0.4920 -0.7666 C 0 0 0 0 0 0 6.2482 -0.5007 -1.4178 O 0 0 0 0 0 0 4.5245 0.7437 -0.3713 C 0 0 0 0 0 0 3.2912 0.7329 0.1788 C 0 0 0 0 0 0 2.6607 2.0226 0.6774 C 0 0 0 0 0 0 1.2787 2.2432 0.0652 C 0 0 0 0 0 0 0.3392 1.0525 0.3281 C 0 0 2 0 0 0 0.9859 -0.2752 -0.1741 C 0 0 2 0 0 0 -0.0060 -1.4865 -0.1336 C 0 0 2 0 0 0 -1.4048 -1.1712 -0.7301 C 0 0 0 0 0 0 -2.0352 0.1310 -0.1676 C 0 0 1 0 0 0 -1.0066 1.2573 -0.4058 C 0 0 1 0 0 0 -1.7745 2.5732 -0.2264 C 0 0 0 0 0 0 -3.2061 2.2350 -0.6853 C 0 0 0 0 0 0 -3.2264 0.7107 -0.9874 C 0 0 2 0 0 0 -4.5977 0.0358 -0.7737 C 0 0 0 0 0 0 -5.5199 0.6020 -0.1900 O 0 0 0 0 0 0 -4.7993 -1.3584 -1.3698 C 0 0 0 0 0 0 -4.7941 -2.3424 -0.3503 O 0 0 0 0 0 0 -2.4474 -0.0812 1.3210 C 0 0 0 0 0 0 -2.3415 0.8021 2.1723 O 0 0 0 0 0 0 -0.1815 -1.9919 1.1697 O 0 0 0 0 0 0 2.1732 -1.8895 2.1136 H 0 0 0 0 0 0 3.4884 -0.7697 2.2885 H 0 0 0 0 0 0 1.8459 -0.1968 2.4765 H 0 0 0 0 0 0 2.6386 -2.6787 -0.0702 H 0 0 0 0 0 0 2.8035 -1.6553 -1.4633 H 0 0 0 0 0 0 4.9724 -2.6174 -0.9380 H 0 0 0 0 0 0 4.9089 -2.0114 0.7081 H 0 0 0 0 0 0 5.0725 1.6661 -0.4911 H 0 0 0 0 0 0 3.3028 2.8748 0.4507 H 0 0 0 0 0 0 2.5824 1.9824 1.7644 H 0 0 0 0 0 0 1.3824 2.4099 -1.0080 H 0 0 0 0 0 0 0.8496 3.1570 0.4780 H 0 0 0 0 0 0 0.1646 0.9884 1.4022 H 0 0 0 0 0 0 1.1342 -0.1017 -1.2421 H 0 0 0 0 0 0 0.4155 -2.3045 -0.7186 H 0 0 0 0 0 0 -1.3023 -1.0789 -1.8116 H 0 0 0 0 0 0 -2.0673 -2.0234 -0.5719 H 0 0 0 0 0 0 -0.7612 1.2396 -1.4701 H 0 0 0 0 0 0 -1.7723 2.8941 0.8164 H 0 0 0 0 0 0 -1.3393 3.3827 -0.8135 H 0 0 0 0 0 0 -3.9085 2.5111 0.1036 H 0 0 0 0 0 0 -3.4828 2.8056 -1.5721 H 0 0 0 0 0 0 -2.9926 0.5877 -2.0445 H 0 0 0 0 0 0 -5.7580 -1.3767 -1.8892 H 0 0 0 0 0 0 -4.0217 -1.5708 -2.1034 H 0 0 0 0 0 0 -5.0799 -3.1676 -0.7114 H 0 0 0 0 0 0 -2.8432 -1.0702 1.5528 H 0 0 0 0 0 0 0.6426 -1.9189 1.6295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 26 54 1 0 0 0 M END > ZINC03833824 > 1 > CORINA 3.44 0027 09.01.2008 > 0.98 > 2_R_8_12_3_1 > 11_S_12_16_10_39 > 12_S_13_2_11_40 > 13_S_26_12_14_41 > 15_R_24_19_16_14 > 16_S_15_11_17_44 > 19_S_20_15_18_49 > 57.287 > 9.56489e-05 > 1 $$$$ ZINC03833819 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -4.3184 2.2145 2.5985 C 0 0 0 0 0 0 -4.4475 1.5016 1.2415 C 0 0 0 0 0 0 -3.6806 0.1738 1.1695 C 0 0 0 0 0 0 -3.2836 -0.3741 2.1983 O 0 0 0 0 0 0 -3.4542 -0.4574 -0.2376 C 0 0 2 0 0 0 -3.3966 -2.0127 -0.1550 C 0 0 0 0 0 0 -1.9074 -2.4220 -0.2034 C 0 0 0 0 0 0 -1.1427 -1.0955 -0.1692 C 0 0 2 0 0 0 -2.0720 -0.1035 -0.8998 C 0 0 2 0 0 0 -1.5183 1.3372 -0.6827 C 0 0 0 0 0 0 -0.0137 1.5075 -1.0328 C 0 0 1 0 0 0 0.8683 0.3889 -0.3949 C 0 0 1 0 0 0 0.3179 -1.0420 -0.6617 C 0 0 1 0 0 0 1.1949 -2.1101 -0.0164 C 0 0 0 0 0 0 2.4183 -1.8951 0.5109 C 0 0 0 0 0 0 2.9985 -0.5519 0.4426 C 0 0 0 0 0 0 3.9928 -0.2173 1.2970 C 0 0 0 0 0 0 4.5489 1.1403 1.3667 C 0 0 0 0 0 0 5.4907 1.4054 2.1096 O 0 0 0 0 0 0 3.9286 2.1736 0.5339 C 0 0 0 0 0 0 2.9577 1.8543 -0.3376 C 0 0 0 0 0 0 2.4172 0.4460 -0.5788 C 0 0 2 0 0 0 2.8858 0.0272 -1.9926 C 0 0 0 0 0 0 3.1817 -3.0626 1.1151 C 0 0 0 0 0 0 0.1689 1.6115 -2.4298 O 0 0 0 0 0 0 -2.1627 -0.3929 -2.4347 C 0 0 0 0 0 0 -4.5303 -0.0726 -1.0815 O 0 0 0 0 0 0 -4.7315 1.6076 3.4053 H 0 0 0 0 0 0 -3.2747 2.4211 2.8387 H 0 0 0 0 0 0 -4.8530 3.1642 2.5909 H 0 0 0 0 0 0 -4.0850 2.1505 0.4445 H 0 0 0 0 0 0 -5.4974 1.3029 1.0293 H 0 0 0 0 0 0 -3.8743 -2.4020 0.7457 H 0 0 0 0 0 0 -3.9201 -2.4737 -0.9934 H 0 0 0 0 0 0 -1.6361 -3.0658 0.6340 H 0 0 0 0 0 0 -1.6923 -2.9672 -1.1232 H 0 0 0 0 0 0 -1.0988 -0.8169 0.8852 H 0 0 0 0 0 0 -1.6043 1.6085 0.3689 H 0 0 0 0 0 0 -2.1297 2.0634 -1.2192 H 0 0 0 0 0 0 0.2930 2.4698 -0.6216 H 0 0 0 0 0 0 0.7288 0.5560 0.6760 H 0 0 0 0 0 0 0.3503 -1.2533 -1.7284 H 0 0 0 0 0 0 0.7808 -3.1074 0.0012 H 0 0 0 0 0 0 4.3822 -0.9248 2.0120 H 0 0 0 0 0 0 4.2827 3.1884 0.6333 H 0 0 0 0 0 0 2.5441 2.6369 -0.9562 H 0 0 0 0 0 0 2.5158 0.7012 -2.7640 H 0 0 0 0 0 0 3.9742 0.0385 -2.0594 H 0 0 0 0 0 0 2.5674 -0.9788 -2.2623 H 0 0 0 0 0 0 2.7681 -4.0202 0.7974 H 0 0 0 0 0 0 4.2274 -3.0398 0.8066 H 0 0 0 0 0 0 3.1389 -3.0213 2.2037 H 0 0 0 0 0 0 -0.4504 2.2355 -2.7765 H 0 0 0 0 0 0 -1.2017 -0.3957 -2.9410 H 0 0 0 0 0 0 -2.6206 -1.3555 -2.6567 H 0 0 0 0 0 0 -2.7695 0.3609 -2.9365 H 0 0 0 0 0 0 -5.3207 -0.4635 -0.7418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 40 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 M END > ZINC03833819 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_27_3_9_6 > 8_S_9_13_7_37 > 9_S_5_8_10_26 > 11_S_25_12_10_40 > 12_S_11_22_13_41 > 13_S_12_8_14_42 > 22_R_16_12_21_23 > 52.6894 > 7.76722e-05 > 1 $$$$ ZINC03833820 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 5.8316 -2.5791 -0.0178 C 0 0 0 0 0 0 4.7611 -1.7193 0.6761 C 0 0 0 0 0 0 4.3890 -0.4520 -0.1050 C 0 0 0 0 0 0 5.0902 -0.0610 -1.0387 O 0 0 0 0 0 0 3.1273 0.3357 0.3473 C 0 0 1 0 0 0 3.1756 1.8655 0.0291 C 0 0 1 0 0 0 1.7105 2.3160 -0.1818 C 0 0 0 0 0 0 0.8661 1.0582 0.0600 C 0 0 2 0 0 0 1.7875 -0.1101 -0.3375 C 0 0 2 0 0 0 1.1371 -1.4063 0.1949 C 0 0 0 0 0 0 -0.3076 -1.6047 -0.3299 C 0 0 2 0 0 0 -1.2556 -0.3669 -0.1106 C 0 0 1 0 0 0 -0.5487 0.9673 -0.5494 C 0 0 1 0 0 0 -1.3975 2.2026 -0.1905 C 0 0 0 0 0 0 -2.7922 2.1223 -0.8145 C 0 0 0 0 0 0 -3.4800 0.8306 -0.4085 C 0 0 0 0 0 0 -4.6580 0.8672 0.2495 C 0 0 0 0 0 0 -5.3271 -0.3522 0.7155 C 0 0 0 0 0 0 -6.4037 -0.3042 1.3050 O 0 0 0 0 0 0 -4.6644 -1.6293 0.4453 C 0 0 0 0 0 0 -3.4898 -1.6709 -0.2076 C 0 0 0 0 0 0 -2.7063 -0.4648 -0.7417 C 0 0 2 0 0 0 -2.6614 -0.6384 -2.2789 C 0 0 0 0 0 0 -1.4148 -0.2946 1.2167 F 0 0 0 0 0 0 -0.7828 -2.7489 0.3498 O 0 0 0 0 0 0 1.9699 -0.2322 -1.8847 C 0 0 0 0 0 0 3.9547 2.7375 1.0346 C 0 0 0 0 0 0 2.9912 0.1996 1.7563 O 0 0 0 0 0 0 5.5042 -2.8919 -1.0100 H 0 0 0 0 0 0 6.7670 -2.0301 -0.1331 H 0 0 0 0 0 0 6.0431 -3.4776 0.5616 H 0 0 0 0 0 0 5.1125 -1.4217 1.6634 H 0 0 0 0 0 0 3.8570 -2.3064 0.8319 H 0 0 0 0 0 0 3.6746 2.0036 -0.9318 H 0 0 0 0 0 0 1.5726 2.6864 -1.1984 H 0 0 0 0 0 0 1.4200 3.1176 0.4983 H 0 0 0 0 0 0 0.7159 1.0190 1.1413 H 0 0 0 0 0 0 1.1097 -1.3836 1.2851 H 0 0 0 0 0 0 1.7470 -2.2698 -0.0709 H 0 0 0 0 0 0 -0.2656 -1.8541 -1.3886 H 0 0 0 0 0 0 -0.4423 0.9776 -1.6309 H 0 0 0 0 0 0 -1.4861 2.2898 0.8937 H 0 0 0 0 0 0 -0.9083 3.1148 -0.5324 H 0 0 0 0 0 0 -3.3834 2.9846 -0.5031 H 0 0 0 0 0 0 -2.7285 2.1771 -1.9012 H 0 0 0 0 0 0 -5.1408 1.8060 0.4743 H 0 0 0 0 0 0 -5.1548 -2.5344 0.7707 H 0 0 0 0 0 0 -3.0741 -2.6453 -0.4131 H 0 0 0 0 0 0 -2.2018 -1.5845 -2.5649 H 0 0 0 0 0 0 -3.6692 -0.6412 -2.6962 H 0 0 0 0 0 0 -2.1142 0.1519 -2.7887 H 0 0 0 0 0 0 -1.0058 -2.4673 1.2277 H 0 0 0 0 0 0 2.4287 0.6528 -2.3242 H 0 0 0 0 0 0 2.6096 -1.0770 -2.1422 H 0 0 0 0 0 0 1.0404 -0.3925 -2.4253 H 0 0 0 0 0 0 4.9761 2.3772 1.1617 H 0 0 0 0 0 0 4.0165 3.7668 0.6801 H 0 0 0 0 0 0 3.4742 2.7634 2.0132 H 0 0 0 0 0 0 3.6812 0.7093 2.1529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 40 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 M END > ZINC03833820 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_28_3_9_6 > 6_R_5_7_27_34 > 8_S_9_13_7_37 > 9_S_5_8_10_26 > 11_R_25_12_10_40 > 12_R_24_11_22_13 > 13_S_12_8_14_41 > 22_S_12_16_21_23 > 63.8116 > 0.000130039 > 1 $$$$ ZINC03833825 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -2.6229 -4.1875 -1.1302 C 0 0 0 0 0 0 -1.5236 -3.1459 -0.9885 C 0 0 0 0 0 0 -0.9520 -2.6872 -1.9736 O 0 0 0 0 0 0 -1.1345 -2.6684 0.7146 S 0 0 0 0 0 0 0.0664 -1.3219 0.4225 C 0 0 2 0 0 0 1.4352 -2.0114 0.2260 C 0 0 0 0 0 0 2.5770 -1.0277 0.0725 C 0 0 0 0 0 0 3.3739 -1.0579 -1.0158 C 0 0 0 0 0 0 4.4203 -0.0587 -1.2320 C 0 0 0 0 0 0 5.3386 -0.2119 -2.0329 O 0 0 0 0 0 0 4.3198 1.2359 -0.4408 C 0 0 0 0 0 0 3.8999 0.9646 1.0154 C 0 0 0 0 0 0 2.7025 -0.0226 1.2232 C 0 0 1 0 0 0 1.3329 0.7189 1.3794 C 0 0 2 0 0 0 0.1113 -0.2388 1.5674 C 0 0 1 0 0 0 -1.1506 0.6439 1.9241 C 0 0 2 0 0 0 -2.5229 -0.0450 1.9819 C 0 0 0 0 0 0 -3.1932 0.2209 0.6223 C 0 0 0 0 0 0 -2.4139 1.3825 -0.0454 C 0 0 2 0 0 0 -1.4417 1.9033 1.0563 C 0 0 2 0 0 0 -0.1632 2.6118 0.5438 C 0 0 0 0 0 0 1.0234 1.6993 0.2242 C 0 0 0 0 0 0 -2.1812 2.9533 1.9350 C 0 0 0 0 0 0 -3.3199 2.4388 -0.7159 C 0 0 0 0 0 0 -3.5417 1.9185 -2.1279 C 0 0 0 0 0 0 -2.2875 1.1006 -2.3445 C 0 0 0 0 0 0 -1.8863 0.7438 -3.4472 O 0 0 0 0 0 0 -1.7101 0.8658 -1.1658 O 0 0 0 0 0 0 3.0342 -0.7775 2.5371 C 0 0 0 0 0 0 -3.5422 -3.8301 -0.6674 H 0 0 0 0 0 0 -2.8218 -4.3920 -2.1824 H 0 0 0 0 0 0 -2.3248 -5.1174 -0.6469 H 0 0 0 0 0 0 -0.1821 -0.8293 -0.5104 H 0 0 0 0 0 0 1.6493 -2.6753 1.0627 H 0 0 0 0 0 0 1.3979 -2.6567 -0.6524 H 0 0 0 0 0 0 3.2342 -1.7981 -1.7894 H 0 0 0 0 0 0 5.2829 1.7459 -0.4666 H 0 0 0 0 0 0 3.6136 1.8822 -0.9569 H 0 0 0 0 0 0 4.7928 0.5705 1.5038 H 0 0 0 0 0 0 3.7062 1.9083 1.5260 H 0 0 0 0 0 0 1.4143 1.3231 2.2847 H 0 0 0 0 0 0 0.2787 -0.8150 2.4756 H 0 0 0 0 0 0 -0.9335 0.9890 2.9364 H 0 0 0 0 0 0 -2.5020 -1.0873 2.2853 H 0 0 0 0 0 0 -3.1209 0.4363 2.7559 H 0 0 0 0 0 0 -3.1764 -0.6723 -0.0022 H 0 0 0 0 0 0 -4.2439 0.4692 0.7736 H 0 0 0 0 0 0 -0.3965 3.2279 -0.3253 H 0 0 0 0 0 0 0.1875 3.3107 1.3046 H 0 0 0 0 0 0 1.8635 2.3647 0.0487 H 0 0 0 0 0 0 0.8615 1.1692 -0.7139 H 0 0 0 0 0 0 -1.6209 3.1828 2.8420 H 0 0 0 0 0 0 -2.3142 3.8989 1.4091 H 0 0 0 0 0 0 -3.1728 2.6251 2.2451 H 0 0 0 0 0 0 -4.2528 2.6060 -0.1777 H 0 0 0 0 0 0 -2.8059 3.3980 -0.7857 H 0 0 0 0 0 0 -4.4101 1.2631 -2.1891 H 0 0 0 0 0 0 -3.6367 2.7163 -2.8642 H 0 0 0 0 0 0 3.9648 -1.3393 2.4446 H 0 0 0 0 0 0 3.1568 -0.0832 3.3693 H 0 0 0 0 0 0 2.2790 -1.4986 2.8409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 M END > ZINC03833825 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_15_6_33 > 13_S_7_14_12_29 > 14_S_13_15_22_41 > 15_S_5_16_14_42 > 16_S_20_15_17_43 > 19_R_28_20_24_18 > 20_R_19_16_21_23 > 47.789 > 6.01608e-05 > 1 $$$$