ZINC03814385 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.6353 0.9111 -0.0322 C 0 0 0 0 0 0 2.0049 0.5758 -0.0490 C 0 0 0 0 0 0 2.3998 -0.7837 -0.0485 C 0 0 0 0 0 0 1.4207 -1.7955 -0.0227 C 0 0 0 0 0 0 0.0539 -1.4510 -0.0036 C 0 0 0 0 0 0 -0.3534 -0.0992 -0.0092 C 0 0 0 0 0 0 -1.8117 0.1688 0.0108 C 0 0 0 0 0 0 -2.6831 -0.8669 0.0338 C 0 0 0 0 0 0 -2.2590 -2.2613 0.0403 C 0 0 0 0 0 0 -3.0321 -3.2119 0.0612 O 0 0 0 0 0 0 -0.9320 -2.4664 0.0214 N 0 0 0 0 0 0 -2.2979 1.6137 0.0040 C 0 0 0 0 0 0 -3.6295 1.6867 0.0218 F 0 0 0 0 0 0 -1.8422 2.2664 1.0731 F 0 0 0 0 0 0 -1.8722 2.2461 -1.0894 F 0 0 0 0 0 0 3.7056 -1.1138 -0.0646 N 0 0 0 0 0 0 4.7840 -0.1511 -0.2306 C 0 0 0 0 0 0 4.4186 1.1861 0.4261 C 0 0 0 0 0 0 3.0520 1.6815 -0.0724 C 0 0 0 0 0 0 0.3611 1.9549 -0.0366 H 0 0 0 0 0 0 1.7195 -2.8331 -0.0181 H 0 0 0 0 0 0 -3.7454 -0.6759 0.0482 H 0 0 0 0 0 0 -0.6309 -3.4280 0.0260 H 0 0 0 0 0 0 3.9570 -2.0923 -0.0703 H 0 0 0 0 0 0 5.7012 -0.5503 0.2042 H 0 0 0 0 0 0 4.9693 -0.0098 -1.2964 H 0 0 0 0 0 0 5.1902 1.9341 0.2414 H 0 0 0 0 0 0 4.3747 1.0459 1.5071 H 0 0 0 0 0 0 3.1412 2.0350 -1.0999 H 0 0 0 0 0 0 2.7177 2.5267 0.5296 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03814385 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -9.68033 > 9.2231e-05 > 1 $$$$ ZINC03814377 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.3054 2.8163 0.6449 C 0 0 0 0 0 0 -2.6525 1.5505 -0.1634 C 0 0 2 0 0 0 -4.0319 1.0104 0.2641 C 0 0 0 0 0 0 -4.3315 -0.3425 -0.3941 C 0 0 1 0 0 0 -3.2503 -1.2686 -0.1104 N 0 0 0 0 0 0 -1.9529 -0.9115 -0.0707 C 0 0 0 0 0 0 -1.5773 0.4563 -0.0993 C 0 0 0 0 0 0 -0.2035 0.7918 -0.0948 C 0 0 0 0 0 0 0.7926 -0.2091 -0.0307 C 0 0 0 0 0 0 2.2493 0.0704 -0.0127 C 0 0 0 0 0 0 3.1279 -0.9575 0.0508 C 0 0 0 0 0 0 2.7139 -2.3538 0.1034 C 0 0 0 0 0 0 3.4937 -3.2975 0.1609 O 0 0 0 0 0 0 1.3886 -2.5690 0.0849 N 0 0 0 0 0 0 0.3962 -1.5617 0.0191 C 0 0 0 0 0 0 -0.9668 -1.9144 -0.0028 C 0 0 0 0 0 0 2.7261 1.5176 -0.0644 C 0 0 0 0 0 0 4.0570 1.6003 -0.0348 F 0 0 0 0 0 0 2.3088 2.1086 -1.1838 F 0 0 0 0 0 0 2.2549 2.2043 0.9764 F 0 0 0 0 0 0 -5.6752 -0.9232 0.0595 C 0 0 0 0 0 0 -2.1139 2.5758 1.6913 H 0 0 0 0 0 0 -1.4310 3.3328 0.2512 H 0 0 0 0 0 0 -3.1269 3.5325 0.6165 H 0 0 0 0 0 0 -2.7244 1.8320 -1.2147 H 0 0 0 0 0 0 -4.8121 1.7338 0.0241 H 0 0 0 0 0 0 -4.0493 0.8854 1.3482 H 0 0 0 0 0 0 -4.3653 -0.2023 -1.4760 H 0 0 0 0 0 0 -3.4764 -2.2528 -0.1099 H 0 0 0 0 0 0 0.0835 1.8289 -0.1435 H 0 0 0 0 0 0 4.1888 -0.7583 0.0648 H 0 0 0 0 0 0 1.0939 -3.5319 0.1214 H 0 0 0 0 0 0 -1.2581 -2.9538 0.0271 H 0 0 0 0 0 0 -5.6879 -1.1061 1.1347 H 0 0 0 0 0 0 -6.4931 -0.2395 -0.1695 H 0 0 0 0 0 0 -5.8888 -1.8667 -0.4434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 16 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03814377 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_25 > 4_S_5_3_21_28 > -11.1357 > 0.000126034 > 1 $$$$ ZINC03814381 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.1343 1.1766 -0.4561 C 0 0 0 0 0 0 5.5344 -0.0152 0.3035 C 0 0 0 0 0 0 4.1494 -0.4318 -0.2175 C 0 0 1 0 0 0 3.6444 -1.7197 0.4525 C 0 0 0 0 0 0 2.2288 -2.0699 -0.0338 C 0 0 0 0 0 0 1.3062 -0.8589 -0.0178 C 0 0 0 0 0 0 -0.0916 -1.0442 -0.0102 C 0 0 0 0 0 0 -0.9653 0.0673 0.0065 C 0 0 0 0 0 0 -2.4441 -0.0412 0.0167 C 0 0 0 0 0 0 -3.1983 1.0828 0.0347 C 0 0 0 0 0 0 -2.6257 2.4231 0.0451 C 0 0 0 0 0 0 -3.2915 3.4518 0.0617 O 0 0 0 0 0 0 -1.2843 2.4833 0.0349 N 0 0 0 0 0 0 -0.4139 1.3671 0.0156 C 0 0 0 0 0 0 0.9822 1.5616 0.0057 C 0 0 0 0 0 0 1.8455 0.4494 -0.0147 C 0 0 0 0 0 0 3.1793 0.6344 -0.0211 N 0 0 0 0 0 0 -3.0838 -1.4249 0.0053 C 0 0 0 0 0 0 -4.4156 -1.3533 0.0133 F 0 0 0 0 0 0 -2.7211 -2.0998 -1.0855 F 0 0 0 0 0 0 -2.7092 -2.1231 1.0771 F 0 0 0 0 0 0 7.1364 1.4029 -0.0913 H 0 0 0 0 0 0 6.2091 0.9654 -1.5231 H 0 0 0 0 0 0 5.5305 2.0757 -0.3341 H 0 0 0 0 0 0 6.2179 -0.8606 0.2142 H 0 0 0 0 0 0 5.4792 0.2172 1.3681 H 0 0 0 0 0 0 4.2225 -0.6129 -1.2914 H 0 0 0 0 0 0 4.3244 -2.5512 0.2647 H 0 0 0 0 0 0 3.6225 -1.5745 1.5337 H 0 0 0 0 0 0 2.2737 -2.4414 -1.0578 H 0 0 0 0 0 0 1.8092 -2.8681 0.5789 H 0 0 0 0 0 0 -0.4770 -2.0523 -0.0165 H 0 0 0 0 0 0 -4.2751 1.0079 0.0419 H 0 0 0 0 0 0 -0.8807 3.4066 0.0425 H 0 0 0 0 0 0 1.3921 2.5604 0.0132 H 0 0 0 0 0 0 3.5362 1.5787 -0.0338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 16 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC03814381 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_17_4_2_27 > -15.2579 > 0.000111957 > 1 $$$$ ZINC03814407 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.5325 0.5337 0.5570 C 0 0 0 0 0 0 -4.2544 -0.0063 -0.1028 C 0 0 0 0 0 0 -3.8356 -1.3261 0.5807 C 0 0 0 0 0 0 -2.4417 -1.8019 0.1347 C 0 0 0 0 0 0 -1.4329 -0.6633 0.0956 C 0 0 0 0 0 0 -0.0531 -0.9537 0.0902 C 0 0 0 0 0 0 0.9021 0.0879 0.0570 C 0 0 0 0 0 0 2.3685 -0.1321 0.0501 C 0 0 0 0 0 0 3.2055 0.9314 0.0196 C 0 0 0 0 0 0 2.7358 2.3109 -0.0073 C 0 0 0 0 0 0 3.4773 3.2861 -0.0348 O 0 0 0 0 0 0 1.4027 2.4724 -0.0008 N 0 0 0 0 0 0 0.4506 1.4253 0.0299 C 0 0 0 0 0 0 -0.9269 1.7244 0.0328 C 0 0 0 0 0 0 -1.8724 0.6812 0.0612 C 0 0 0 0 0 0 -3.1886 0.9699 0.0660 N 0 0 0 0 0 0 2.9017 -1.5601 0.0764 C 0 0 0 0 0 0 4.2350 -1.5895 0.0629 F 0 0 0 0 0 0 2.4936 -2.1924 1.1765 F 0 0 0 0 0 0 2.4708 -2.2407 -0.9856 F 0 0 0 0 0 0 -4.5169 -0.2231 -1.6043 C 0 0 0 0 0 0 -5.8576 1.4684 0.0988 H 0 0 0 0 0 0 -6.3548 -0.1769 0.4660 H 0 0 0 0 0 0 -5.3830 0.7246 1.6205 H 0 0 0 0 0 0 -3.8043 -1.1645 1.6595 H 0 0 0 0 0 0 -4.5755 -2.1103 0.4158 H 0 0 0 0 0 0 -2.4979 -2.2367 -0.8630 H 0 0 0 0 0 0 -2.0873 -2.5881 0.8015 H 0 0 0 0 0 0 0.2548 -1.9879 0.1130 H 0 0 0 0 0 0 4.2736 0.7753 0.0142 H 0 0 0 0 0 0 1.0700 3.4233 -0.0192 H 0 0 0 0 0 0 -1.2599 2.7513 0.0115 H 0 0 0 0 0 0 -3.4594 1.9426 0.0577 H 0 0 0 0 0 0 -3.6233 -0.5584 -2.1312 H 0 0 0 0 0 0 -5.2935 -0.9709 -1.7675 H 0 0 0 0 0 0 -4.8447 0.6982 -2.0869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03814407 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -19.3403 > 0.000119497 > 1 $$$$ ZINC03814403 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.1039 0.9179 1.9179 C 0 0 0 0 0 0 3.9830 1.0001 0.3859 C 0 0 2 0 0 0 2.5994 1.5400 -0.0370 C 0 0 0 0 0 0 1.5185 0.4663 -0.0344 C 0 0 0 0 0 0 0.1607 0.8466 -0.0195 C 0 0 0 0 0 0 -0.8614 -0.1300 -0.0075 C 0 0 0 0 0 0 -2.3100 0.1864 0.0097 C 0 0 0 0 0 0 -3.2155 -0.8198 0.0231 C 0 0 0 0 0 0 -2.8381 -2.2275 0.0217 C 0 0 0 0 0 0 -3.6426 -3.1519 0.0340 O 0 0 0 0 0 0 -1.5187 -2.4768 0.0054 N 0 0 0 0 0 0 -0.4994 -1.4946 -0.0096 C 0 0 0 0 0 0 0.8551 -1.8840 -0.0264 C 0 0 0 0 0 0 1.8669 -0.9048 -0.0436 C 0 0 0 0 0 0 3.1604 -1.2779 -0.0586 N 0 0 0 0 0 0 4.2734 -0.3661 -0.2738 C 0 0 1 0 0 0 4.5821 -0.2424 -1.7729 C 0 0 0 0 0 0 -2.7474 1.6468 0.0102 C 0 0 0 0 0 0 -4.0760 1.7642 0.0219 F 0 0 0 0 0 0 -2.2757 2.2767 1.0860 F 0 0 0 0 0 0 -2.2953 2.2718 -1.0767 F 0 0 0 0 0 0 3.3690 0.2306 2.3384 H 0 0 0 0 0 0 5.0918 0.5668 2.2160 H 0 0 0 0 0 0 3.9482 1.8926 2.3803 H 0 0 0 0 0 0 4.7401 1.7159 0.0619 H 0 0 0 0 0 0 2.6595 1.9336 -1.0518 H 0 0 0 0 0 0 2.3009 2.3737 0.5991 H 0 0 0 0 0 0 -0.0783 1.8990 -0.0153 H 0 0 0 0 0 0 -4.2709 -0.5934 0.0352 H 0 0 0 0 0 0 -1.2497 -3.4478 0.0042 H 0 0 0 0 0 0 1.1197 -2.9308 -0.0288 H 0 0 0 0 0 0 3.3782 -2.2630 -0.0161 H 0 0 0 0 0 0 5.1519 -0.8016 0.2050 H 0 0 0 0 0 0 5.4271 0.4243 -1.9463 H 0 0 0 0 0 0 4.8390 -1.2117 -2.2006 H 0 0 0 0 0 0 3.7306 0.1471 -2.3313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC03814403 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_16_3_1_25 > 16_S_15_2_17_33 > -14.275 > 0.000108917 > 1 $$$$ ZINC03814396 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.0499 -1.9408 -0.0808 C 0 0 0 0 0 0 3.9379 -0.9128 -0.3475 C 0 0 1 0 0 0 2.5692 -1.4728 0.0927 C 0 0 0 0 0 0 1.4668 -0.4247 0.0697 C 0 0 0 0 0 0 0.1168 -0.8313 0.0381 C 0 0 0 0 0 0 -0.9233 0.1259 0.0119 C 0 0 0 0 0 0 -2.3654 -0.2176 -0.0234 C 0 0 0 0 0 0 -3.2893 0.7714 -0.0491 C 0 0 0 0 0 0 -2.9385 2.1860 -0.0441 C 0 0 0 0 0 0 -3.7599 3.0951 -0.0673 O 0 0 0 0 0 0 -1.6243 2.4600 -0.0113 N 0 0 0 0 0 0 -0.5870 1.4971 0.0176 C 0 0 0 0 0 0 0.7598 1.9117 0.0517 C 0 0 0 0 0 0 1.7891 0.9511 0.0817 C 0 0 0 0 0 0 3.0748 1.3454 0.1128 N 0 0 0 0 0 0 4.2017 0.4526 0.3302 C 0 0 2 0 0 0 5.4927 1.1325 -0.1480 C 0 0 0 0 0 0 -2.7754 -1.6859 -0.0284 C 0 0 0 0 0 0 -4.1012 -1.8282 -0.0578 F 0 0 0 0 0 0 -2.3261 -2.3016 1.0651 F 0 0 0 0 0 0 -2.2774 -2.3076 -1.0971 F 0 0 0 0 0 0 5.2025 -2.0922 0.9882 H 0 0 0 0 0 0 4.8019 -2.9069 -0.5211 H 0 0 0 0 0 0 5.9995 -1.6294 -0.5149 H 0 0 0 0 0 0 3.8881 -0.7429 -1.4247 H 0 0 0 0 0 0 2.6349 -1.8509 1.1134 H 0 0 0 0 0 0 2.2879 -2.3144 -0.5409 H 0 0 0 0 0 0 -0.1022 -1.8881 0.0330 H 0 0 0 0 0 0 -4.3401 0.5253 -0.0744 H 0 0 0 0 0 0 -1.3737 3.4360 -0.0081 H 0 0 0 0 0 0 1.0049 2.9633 0.0557 H 0 0 0 0 0 0 3.2684 2.3361 0.1321 H 0 0 0 0 0 0 4.2779 0.2961 1.4078 H 0 0 0 0 0 0 5.6236 2.1060 0.3252 H 0 0 0 0 0 0 6.3742 0.5421 0.1000 H 0 0 0 0 0 0 5.4853 1.2847 -1.2278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC03814396 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_16_3_1_25 > 16_R_15_2_17_33 > -15.2814 > 9.57506e-05 > 1 $$$$ ZINC03814392 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.8097 1.6763 -1.7660 C 0 0 0 0 0 0 -4.3853 0.2978 -1.2388 C 0 0 0 0 0 0 -4.0055 0.3088 0.2582 C 0 0 1 0 0 0 -3.6624 -1.0850 0.8359 C 0 0 2 0 0 0 -2.3179 -1.6029 0.2854 C 0 0 0 0 0 0 -1.2429 -0.5239 0.2625 C 0 0 0 0 0 0 0.1115 -0.8943 0.1335 C 0 0 0 0 0 0 1.1289 0.0872 0.1180 C 0 0 0 0 0 0 2.5739 -0.2189 -0.0131 C 0 0 0 0 0 0 3.4752 0.7911 -0.0154 C 0 0 0 0 0 0 3.0968 2.1932 0.1067 C 0 0 0 0 0 0 3.8976 3.1209 0.1070 O 0 0 0 0 0 0 1.7807 2.4332 0.2231 N 0 0 0 0 0 0 0.7658 1.4465 0.2353 C 0 0 0 0 0 0 -0.5856 1.8262 0.3624 C 0 0 0 0 0 0 -1.5931 0.8427 0.3717 C 0 0 0 0 0 0 -2.8840 1.2063 0.4886 N 0 0 0 0 0 0 3.0123 -1.6730 -0.1447 C 0 0 0 0 0 0 4.3369 -1.7811 -0.2574 F 0 0 0 0 0 0 2.6384 -2.3737 0.9258 F 0 0 0 0 0 0 2.4670 -2.2309 -1.2255 F 0 0 0 0 0 0 -4.7911 -2.1169 0.6843 C 0 0 0 0 0 0 -5.1238 1.6120 -2.8078 H 0 0 0 0 0 0 -5.6437 2.0788 -1.1909 H 0 0 0 0 0 0 -3.9889 2.3920 -1.7157 H 0 0 0 0 0 0 -3.5547 -0.0764 -1.8382 H 0 0 0 0 0 0 -5.2139 -0.3900 -1.4045 H 0 0 0 0 0 0 -4.8544 0.7034 0.8190 H 0 0 0 0 0 0 -3.5222 -0.9373 1.9085 H 0 0 0 0 0 0 -1.9729 -2.4492 0.8798 H 0 0 0 0 0 0 -2.4453 -1.9642 -0.7352 H 0 0 0 0 0 0 0.3517 -1.9431 0.0488 H 0 0 0 0 0 0 4.5280 0.5722 -0.1110 H 0 0 0 0 0 0 1.5110 3.4004 0.3082 H 0 0 0 0 0 0 -0.8513 2.8691 0.4496 H 0 0 0 0 0 0 -3.1012 2.1901 0.5531 H 0 0 0 0 0 0 -4.9409 -2.4070 -0.3555 H 0 0 0 0 0 0 -4.5638 -3.0242 1.2445 H 0 0 0 0 0 0 -5.7348 -1.7246 1.0642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 16 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03814392 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_17_4_2_28 > 4_S_3_5_22_29 > -14.5002 > 7.52733e-05 > 1 $$$$ ZINC00023574 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.1647 -2.1381 -2.1106 C 0 0 0 0 0 0 4.0083 -0.7201 -1.5388 C 0 0 0 0 0 0 3.8247 -0.6650 -0.0038 C 0 0 2 0 0 0 2.4595 -1.2352 0.4489 C 0 0 0 0 0 0 1.3173 -0.2422 0.2751 C 0 0 0 0 0 0 -0.0129 -0.7089 0.2413 C 0 0 0 0 0 0 -1.0887 0.1927 0.0735 C 0 0 0 0 0 0 -2.5131 -0.2166 0.0257 C 0 0 0 0 0 0 -3.4746 0.7217 -0.1411 C 0 0 0 0 0 0 -3.1817 2.1427 -0.2796 C 0 0 0 0 0 0 -4.0376 3.0064 -0.4315 O 0 0 0 0 0 0 -1.8819 2.4768 -0.2313 N 0 0 0 0 0 0 -0.8086 1.5699 -0.0605 C 0 0 0 0 0 0 0.5179 2.0454 -0.0259 C 0 0 0 0 0 0 1.5834 1.1410 0.1461 C 0 0 0 0 0 0 2.8505 1.5947 0.1756 N 0 0 0 0 0 0 4.0042 0.7788 0.5236 C 0 0 1 0 0 0 4.2584 0.8298 2.0376 C 0 0 0 0 0 0 -2.8628 -1.6936 0.1678 C 0 0 0 0 0 0 -4.1796 -1.8971 0.1078 F 0 0 0 0 0 0 -2.4329 -2.1666 1.3374 F 0 0 0 0 0 0 -2.2982 -2.4047 -0.8080 F 0 0 0 0 0 0 4.3769 -2.0981 -3.1794 H 0 0 0 0 0 0 4.9871 -2.6707 -1.6324 H 0 0 0 0 0 0 3.2596 -2.7316 -1.9858 H 0 0 0 0 0 0 3.1764 -0.2153 -2.0319 H 0 0 0 0 0 0 4.8992 -0.1525 -1.8094 H 0 0 0 0 0 0 4.6138 -1.2855 0.4235 H 0 0 0 0 0 0 2.2263 -2.1661 -0.0652 H 0 0 0 0 0 0 2.5081 -1.4835 1.5090 H 0 0 0 0 0 0 -0.1887 -1.7687 0.3444 H 0 0 0 0 0 0 -4.5126 0.4277 -0.1761 H 0 0 0 0 0 0 -1.6712 3.4576 -0.3264 H 0 0 0 0 0 0 0.7198 3.1010 -0.1291 H 0 0 0 0 0 0 3.0125 2.5819 0.0377 H 0 0 0 0 0 0 4.8753 1.2206 0.0373 H 0 0 0 0 0 0 3.4071 0.4547 2.6059 H 0 0 0 0 0 0 5.1297 0.2339 2.3102 H 0 0 0 0 0 0 4.4468 1.8516 2.3678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M END > ZINC00023574 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_17_4_2_28 > 17_S_16_3_18_36 > -9.1325 > 7.98233e-05 > 1 $$$$ ZINC03814401 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 5.9783 -1.5596 0.5160 C 0 0 0 0 0 0 5.4518 -0.3132 -0.2095 C 0 0 0 0 0 0 4.0637 0.1317 0.2788 C 0 0 1 0 0 0 3.6273 1.4603 -0.3526 C 0 0 0 0 0 0 2.2125 1.8654 0.1082 C 0 0 2 0 0 0 1.2411 0.6782 0.0474 C 0 0 0 0 0 0 -0.1575 0.8854 0.0769 C 0 0 0 0 0 0 -1.0583 -0.2023 0.0159 C 0 0 0 0 0 0 -2.5346 -0.0584 0.0326 C 0 0 0 0 0 0 -3.3160 -1.1620 -0.0308 C 0 0 0 0 0 0 -2.7764 -2.5131 -0.1161 C 0 0 0 0 0 0 -3.4670 -3.5238 -0.1740 O 0 0 0 0 0 0 -1.4369 -2.6051 -0.1285 N 0 0 0 0 0 0 -0.5403 -1.5116 -0.0656 C 0 0 0 0 0 0 0.8496 -1.7371 -0.0777 C 0 0 0 0 0 0 1.7401 -0.6483 -0.0125 C 0 0 0 0 0 0 3.0651 -0.8832 -0.0054 N 0 0 0 0 0 0 -3.1414 1.3376 0.1191 C 0 0 0 0 0 0 -4.4746 1.2973 0.1183 F 0 0 0 0 0 0 -2.7558 1.9473 1.2399 F 0 0 0 0 0 0 -2.7585 2.0808 -0.9190 F 0 0 0 0 0 0 1.7348 3.1043 -0.6748 C 0 0 0 0 0 0 6.0198 -1.3991 1.5936 H 0 0 0 0 0 0 5.3472 -2.4286 0.3308 H 0 0 0 0 0 0 6.9847 -1.8075 0.1782 H 0 0 0 0 0 0 5.4296 -0.4953 -1.2851 H 0 0 0 0 0 0 6.1616 0.5008 -0.0561 H 0 0 0 0 0 0 4.1009 0.2633 1.3618 H 0 0 0 0 0 0 3.6354 1.3524 -1.4386 H 0 0 0 0 0 0 4.3416 2.2496 -0.1153 H 0 0 0 0 0 0 2.2790 2.1384 1.1621 H 0 0 0 0 0 0 -0.5374 1.8908 0.1495 H 0 0 0 0 0 0 -4.3908 -1.0616 -0.0195 H 0 0 0 0 0 0 -1.0556 -3.5360 -0.1877 H 0 0 0 0 0 0 1.2350 -2.7443 -0.1316 H 0 0 0 0 0 0 3.3865 -1.8400 -0.0301 H 0 0 0 0 0 0 0.8241 3.5323 -0.2578 H 0 0 0 0 0 0 2.4872 3.8929 -0.6504 H 0 0 0 0 0 0 1.5462 2.8609 -1.7210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 31 1 0 0 0 6 16 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03814401 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_17_4_2_28 > 5_R_6_4_22_31 > -12.1585 > 7.00151e-05 > 1 $$$$ ZINC03814393 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.9797 -1.3472 1.9349 C 0 0 0 0 0 0 -4.4180 -0.0183 1.4104 C 0 0 0 0 0 0 -4.0446 -0.0663 -0.0841 C 0 0 1 0 0 0 -3.6477 1.3202 -0.6393 C 0 0 1 0 0 0 -2.2604 1.7547 -0.1178 C 0 0 0 0 0 0 -1.2406 0.6229 -0.1307 C 0 0 0 0 0 0 0.1340 0.9246 -0.0416 C 0 0 0 0 0 0 1.1010 -0.1066 -0.0585 C 0 0 0 0 0 0 2.5627 0.1264 0.0296 C 0 0 0 0 0 0 3.4120 -0.9274 0.0029 C 0 0 0 0 0 0 2.9602 -2.3085 -0.1101 C 0 0 0 0 0 0 3.7132 -3.2750 -0.1362 O 0 0 0 0 0 0 1.6309 -2.4819 -0.1872 N 0 0 0 0 0 0 0.6668 -1.4455 -0.1671 C 0 0 0 0 0 0 -0.7051 -1.7566 -0.2546 C 0 0 0 0 0 0 -1.6618 -0.7238 -0.2323 C 0 0 0 0 0 0 -2.9715 -1.0218 -0.3163 N 0 0 0 0 0 0 3.0771 1.5564 0.1504 C 0 0 0 0 0 0 4.4082 1.5977 0.2236 F 0 0 0 0 0 0 2.7070 2.2783 -0.9071 F 0 0 0 0 0 0 2.5931 2.1374 1.2480 F 0 0 0 0 0 0 -3.6948 1.3411 -2.1776 C 0 0 0 0 0 0 -5.8569 -1.6569 1.3666 H 0 0 0 0 0 0 -4.2384 -2.1440 1.8705 H 0 0 0 0 0 0 -5.2746 -1.2574 2.9804 H 0 0 0 0 0 0 -5.1668 0.7586 1.5693 H 0 0 0 0 0 0 -3.5526 0.2680 2.0092 H 0 0 0 0 0 0 -4.9215 -0.4143 -0.6325 H 0 0 0 0 0 0 -4.3807 2.0567 -0.3070 H 0 0 0 0 0 0 -2.3521 2.0932 0.9143 H 0 0 0 0 0 0 -1.8838 2.6044 -0.6877 H 0 0 0 0 0 0 0.4289 1.9597 0.0377 H 0 0 0 0 0 0 4.4767 -0.7618 0.0672 H 0 0 0 0 0 0 1.3105 -3.4340 -0.2658 H 0 0 0 0 0 0 -1.0254 -2.7845 -0.3366 H 0 0 0 0 0 0 -3.2405 -1.9915 -0.3963 H 0 0 0 0 0 0 -4.6833 1.0645 -2.5444 H 0 0 0 0 0 0 -3.4652 2.3327 -2.5676 H 0 0 0 0 0 0 -2.9765 0.6418 -2.6070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 16 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03814393 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_17_4_2_28 > 4_R_3_5_22_29 > -14.2464 > 9.63629e-05 > 1 $$$$ ZINC03814404 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.5791 -3.3975 -0.4656 C 0 0 0 0 0 0 2.4386 -2.3773 -0.6070 C 0 0 0 0 0 0 2.6299 -1.0828 0.2258 C 0 0 1 0 0 0 3.9623 -0.3878 -0.1401 C 0 0 0 0 0 0 4.0629 1.0184 0.4602 C 0 0 2 0 0 0 2.9059 1.7932 0.0583 N 0 0 0 0 0 0 1.6597 1.2887 0.0259 C 0 0 0 0 0 0 1.4408 -0.1103 0.1235 C 0 0 0 0 0 0 0.1098 -0.5900 0.1576 C 0 0 0 0 0 0 -0.9910 0.2901 0.0475 C 0 0 0 0 0 0 -2.4083 -0.1478 0.0617 C 0 0 0 0 0 0 -3.3949 0.7723 -0.0507 C 0 0 0 0 0 0 -3.1372 2.2002 -0.1874 C 0 0 0 0 0 0 -4.0162 3.0479 -0.2899 O 0 0 0 0 0 0 -1.8435 2.5597 -0.1959 N 0 0 0 0 0 0 -0.7464 1.6724 -0.0833 C 0 0 0 0 0 0 0.5694 2.1723 -0.0903 C 0 0 0 0 0 0 -2.7233 -1.6332 0.1996 C 0 0 0 0 0 0 -4.0371 -1.8628 0.1846 F 0 0 0 0 0 0 -2.1807 -2.3231 -0.8035 F 0 0 0 0 0 0 -2.2423 -2.1091 1.3480 F 0 0 0 0 0 0 5.3588 1.7306 0.0573 C 0 0 0 0 0 0 4.5113 -3.0270 -0.8916 H 0 0 0 0 0 0 3.7590 -3.6479 0.5803 H 0 0 0 0 0 0 3.3336 -4.3224 -0.9883 H 0 0 0 0 0 0 1.5281 -2.8921 -0.3068 H 0 0 0 0 0 0 2.3084 -2.1211 -1.6594 H 0 0 0 0 0 0 2.6843 -1.3601 1.2792 H 0 0 0 0 0 0 4.8104 -0.9897 0.1866 H 0 0 0 0 0 0 4.0380 -0.3084 -1.2258 H 0 0 0 0 0 0 4.0396 0.9345 1.5482 H 0 0 0 0 0 0 3.0170 2.7960 0.0146 H 0 0 0 0 0 0 -0.0676 -1.6454 0.2751 H 0 0 0 0 0 0 -4.4275 0.4578 -0.0419 H 0 0 0 0 0 0 -1.6565 3.5454 -0.2902 H 0 0 0 0 0 0 0.7446 3.2345 -0.1745 H 0 0 0 0 0 0 5.4226 1.8612 -1.0236 H 0 0 0 0 0 0 5.4289 2.7160 0.5187 H 0 0 0 0 0 0 6.2323 1.1598 0.3737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03814404 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_28 > 5_R_6_4_22_31 > -9.21702 > 7.81249e-05 > 1 $$$$ ZINC03814406 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.2807 -1.0553 -0.0038 C 0 0 0 0 0 0 5.8554 -0.7740 0.4874 C 0 0 0 0 0 0 5.1747 0.3620 -0.2951 C 0 0 0 0 0 0 3.7661 0.7009 0.2220 C 0 0 1 0 0 0 3.1936 1.9599 -0.4490 C 0 0 0 0 0 0 1.7608 2.2343 0.0358 C 0 0 0 0 0 0 0.9040 0.9760 0.0183 C 0 0 0 0 0 0 -0.5017 1.0867 0.0089 C 0 0 0 0 0 0 -1.3149 -0.0697 -0.0102 C 0 0 0 0 0 0 -2.7974 -0.0401 -0.0223 C 0 0 0 0 0 0 -3.4906 -1.2027 -0.0426 C 0 0 0 0 0 0 -2.8475 -2.5105 -0.0535 C 0 0 0 0 0 0 -3.4576 -3.5732 -0.0721 O 0 0 0 0 0 0 -1.5048 -2.4993 -0.0415 N 0 0 0 0 0 0 -0.6952 -1.3383 -0.0198 C 0 0 0 0 0 0 0.7093 -1.4582 -0.0080 C 0 0 0 0 0 0 1.5122 -0.3017 0.0148 C 0 0 0 0 0 0 2.8539 -0.4154 0.0232 N 0 0 0 0 0 0 -3.5099 1.3076 -0.0103 C 0 0 0 0 0 0 -4.8359 1.1652 -0.0200 F 0 0 0 0 0 0 -3.1849 1.9996 1.0815 F 0 0 0 0 0 0 -3.1717 2.0258 -1.0810 F 0 0 0 0 0 0 7.2857 -1.3486 -1.0541 H 0 0 0 0 0 0 7.9167 -0.1759 0.1017 H 0 0 0 0 0 0 7.7368 -1.8640 0.5679 H 0 0 0 0 0 0 5.8835 -0.5204 1.5479 H 0 0 0 0 0 0 5.2659 -1.6876 0.4068 H 0 0 0 0 0 0 5.1287 0.1083 -1.3554 H 0 0 0 0 0 0 5.7990 1.2539 -0.2254 H 0 0 0 0 0 0 3.8264 0.8865 1.2959 H 0 0 0 0 0 0 3.8278 2.8268 -0.2605 H 0 0 0 0 0 0 3.1810 1.8136 -1.5302 H 0 0 0 0 0 0 1.7848 2.6074 1.0599 H 0 0 0 0 0 0 1.3002 3.0093 -0.5772 H 0 0 0 0 0 0 -0.9402 2.0729 0.0154 H 0 0 0 0 0 0 -4.5700 -1.1852 -0.0512 H 0 0 0 0 0 0 -1.0527 -3.3998 -0.0493 H 0 0 0 0 0 0 1.1718 -2.4339 -0.0159 H 0 0 0 0 0 0 3.2600 -1.3397 0.0242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M END > ZINC03814406 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_18_5_3_30 > -11.7181 > 4.79505e-05 > 1 $$$$ ZINC03814399 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.5385 -0.7784 1.6078 C 0 0 0 0 0 0 4.1071 -0.4450 0.1640 C 0 0 0 0 0 0 3.5473 -1.7131 -0.5167 C 0 0 0 0 0 0 2.1900 -2.1199 0.0500 C 0 0 0 0 0 0 1.2455 -0.9379 0.0408 C 0 0 0 0 0 0 -0.1387 -1.1800 -0.0311 C 0 0 0 0 0 0 -1.0637 -0.1151 -0.0735 C 0 0 0 0 0 0 -2.5232 -0.3277 -0.1512 C 0 0 0 0 0 0 -3.3442 0.7400 -0.2063 C 0 0 0 0 0 0 -2.8773 2.1181 -0.1944 C 0 0 0 0 0 0 -3.6764 3.0523 -0.2531 O 0 0 0 0 0 0 -1.5274 2.3072 -0.1146 N 0 0 0 0 0 0 -0.5877 1.2163 -0.0534 C 0 0 0 0 0 0 0.8101 1.4471 0.0238 C 0 0 0 0 0 0 1.7466 0.3857 0.0882 C 0 0 0 0 0 0 3.0901 0.6279 0.1813 N 0 0 0 0 0 0 3.5808 1.9647 0.5364 C 0 0 0 0 0 0 -1.0077 3.6861 -0.0916 C 0 0 0 0 0 0 -3.0765 -1.7510 -0.1582 C 0 0 0 0 0 0 -4.4094 -1.7619 -0.2047 F 0 0 0 0 0 0 -2.6307 -2.4223 -1.2199 F 0 0 0 0 0 0 -2.7071 -2.4050 0.9429 F 0 0 0 0 0 0 5.3504 -0.0276 -0.6556 C 0 0 0 0 0 0 5.2255 -1.6246 1.6317 H 0 0 0 0 0 0 5.0477 0.0583 2.0851 H 0 0 0 0 0 0 3.6846 -1.0297 2.2369 H 0 0 0 0 0 0 4.2492 -2.5444 -0.4398 H 0 0 0 0 0 0 3.4232 -1.5210 -1.5839 H 0 0 0 0 0 0 2.2883 -2.4829 1.0726 H 0 0 0 0 0 0 1.7744 -2.9373 -0.5396 H 0 0 0 0 0 0 -0.4732 -2.2056 -0.0588 H 0 0 0 0 0 0 -4.4114 0.5900 -0.2608 H 0 0 0 0 0 0 1.1773 2.4585 0.0223 H 0 0 0 0 0 0 2.9546 2.4196 1.3045 H 0 0 0 0 0 0 4.5881 1.9593 0.9483 H 0 0 0 0 0 0 3.5813 2.6131 -0.3403 H 0 0 0 0 0 0 -1.7691 4.4664 -0.1286 H 0 0 0 0 0 0 -0.4394 3.8589 0.8225 H 0 0 0 0 0 0 -0.3541 3.8556 -0.9474 H 0 0 0 0 0 0 5.0694 0.3083 -1.6546 H 0 0 0 0 0 0 5.9271 0.7704 -0.1907 H 0 0 0 0 0 0 6.0375 -0.8655 -0.7781 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 16 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03814399 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3.6239 > 9.86667e-05 > 1 $$$$ ZINC00007581 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.4100 -3.2941 -0.6424 C 0 0 0 0 0 0 4.6013 -1.9151 0.0086 C 0 0 0 0 0 0 3.4844 -0.8944 -0.3168 C 0 0 1 0 0 0 2.0988 -1.4302 0.1182 C 0 0 0 0 0 0 0.9985 -0.3813 0.0689 C 0 0 0 0 0 0 -0.3524 -0.7861 0.0600 C 0 0 0 0 0 0 -1.3911 0.1715 0.0059 C 0 0 0 0 0 0 -2.8339 -0.1703 -0.0085 C 0 0 0 0 0 0 -3.7562 0.8191 -0.0644 C 0 0 0 0 0 0 -3.4029 2.2323 -0.1125 C 0 0 0 0 0 0 -4.2228 3.1415 -0.1637 O 0 0 0 0 0 0 -2.0880 2.5046 -0.0973 N 0 0 0 0 0 0 -1.0524 1.5413 -0.0398 C 0 0 0 0 0 0 0.2954 1.9538 -0.0285 C 0 0 0 0 0 0 1.3221 0.9921 0.0304 C 0 0 0 0 0 0 2.6078 1.3810 0.0427 N 0 0 0 0 0 0 3.7348 0.5025 0.3151 C 0 0 2 0 0 0 5.0366 1.1849 -0.1571 C 0 0 0 0 0 0 5.2882 2.5518 0.4993 C 0 0 0 0 0 0 -3.2465 -1.6370 0.0420 C 0 0 0 0 0 0 -4.5727 -1.7776 0.0263 F 0 0 0 0 0 0 -2.7566 -2.2977 -1.0069 F 0 0 0 0 0 0 -2.7911 -2.2138 1.1540 F 0 0 0 0 0 0 5.2779 -3.9287 -0.4605 H 0 0 0 0 0 0 3.5412 -3.8167 -0.2426 H 0 0 0 0 0 0 4.2863 -3.2078 -1.7224 H 0 0 0 0 0 0 4.6927 -2.0320 1.0892 H 0 0 0 0 0 0 5.5612 -1.5357 -0.3373 H 0 0 0 0 0 0 3.4559 -0.7568 -1.3993 H 0 0 0 0 0 0 1.8060 -2.2719 -0.5092 H 0 0 0 0 0 0 2.1503 -1.7980 1.1433 H 0 0 0 0 0 0 -0.5732 -1.8421 0.0932 H 0 0 0 0 0 0 -4.8075 0.5743 -0.0747 H 0 0 0 0 0 0 -1.8356 3.4796 -0.1307 H 0 0 0 0 0 0 0.5433 3.0042 -0.0631 H 0 0 0 0 0 0 2.8091 2.3698 0.0208 H 0 0 0 0 0 0 3.7872 0.3801 1.3984 H 0 0 0 0 0 0 5.8944 0.5568 0.0772 H 0 0 0 0 0 0 5.0269 1.2955 -1.2424 H 0 0 0 0 0 0 6.2572 2.9509 0.1987 H 0 0 0 0 0 0 4.5336 3.2845 0.2144 H 0 0 0 0 0 0 5.2858 2.4716 1.5867 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 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 17 1 0 0 0 3 4 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 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC00007581 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_17_4_2_29 > 17_R_16_3_18_37 > -10.1521 > 0.00014593 > 1 $$$$ ZINC03814384 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.1609 -3.7102 0.7437 C 0 0 0 0 0 0 -2.0760 -2.6297 0.8736 C 0 0 0 0 0 0 -2.4006 -1.3074 0.1313 C 0 0 1 0 0 0 -3.7373 -0.7113 0.6361 C 0 0 0 0 0 0 -3.9590 0.7403 0.1922 C 0 0 1 0 0 0 -2.7989 1.5295 0.5613 N 0 0 0 0 0 0 -1.5331 1.0939 0.4331 C 0 0 0 0 0 0 -1.2581 -0.2785 0.1988 C 0 0 0 0 0 0 0.0833 -0.6788 -0.0071 C 0 0 0 0 0 0 1.1461 0.2503 0.0669 C 0 0 0 0 0 0 2.5736 -0.1048 -0.1244 C 0 0 0 0 0 0 3.5213 0.8576 -0.0342 C 0 0 0 0 0 0 3.2109 2.2537 0.2459 C 0 0 0 0 0 0 4.0541 3.1389 0.3309 O 0 0 0 0 0 0 1.9093 2.5383 0.4129 N 0 0 0 0 0 0 0.8502 1.6022 0.3363 C 0 0 0 0 0 0 -0.4803 2.0255 0.5148 C 0 0 0 0 0 0 2.9433 -1.5550 -0.4158 C 0 0 0 0 0 0 4.2611 -1.7114 -0.5491 F 0 0 0 0 0 0 2.5398 -2.3504 0.5748 F 0 0 0 0 0 0 2.3705 -1.9659 -1.5470 F 0 0 0 0 0 0 -4.2647 0.8640 -1.3128 C 0 0 0 0 0 0 -4.6473 2.2896 -1.7333 C 0 0 0 0 0 0 -2.8292 -4.6439 1.1988 H 0 0 0 0 0 0 -4.0851 -3.4206 1.2436 H 0 0 0 0 0 0 -3.3907 -3.9166 -0.3020 H 0 0 0 0 0 0 -1.1574 -3.0680 0.4883 H 0 0 0 0 0 0 -1.8914 -2.4232 1.9287 H 0 0 0 0 0 0 -2.5200 -1.5355 -0.9283 H 0 0 0 0 0 0 -4.5813 -1.3304 0.3316 H 0 0 0 0 0 0 -3.7334 -0.7235 1.7272 H 0 0 0 0 0 0 -4.8141 1.1314 0.7458 H 0 0 0 0 0 0 -2.9532 2.5165 0.7088 H 0 0 0 0 0 0 0.2959 -1.7105 -0.2306 H 0 0 0 0 0 0 4.5613 0.6031 -0.1715 H 0 0 0 0 0 0 1.6859 3.5015 0.6068 H 0 0 0 0 0 0 -0.6969 3.0665 0.7024 H 0 0 0 0 0 0 -3.4103 0.5312 -1.9034 H 0 0 0 0 0 0 -5.0876 0.1949 -1.5676 H 0 0 0 0 0 0 -3.8248 2.9856 -1.5676 H 0 0 0 0 0 0 -4.8999 2.3262 -2.7931 H 0 0 0 0 0 0 -5.5104 2.6485 -1.1723 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 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 1 0 0 0 3 4 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 6 1 0 0 0 5 22 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03814384 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_29 > 5_S_6_4_22_32 > -9.58678 > 5.30125e-05 > 1 $$$$ ZINC03814388 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.0531 0.4033 1.7001 C 0 0 0 0 0 0 5.2039 -0.1261 0.2613 C 0 0 0 0 0 0 3.8828 -0.5364 -0.4567 C 0 0 1 0 0 0 3.3310 -1.8012 0.2445 C 0 0 0 0 0 0 1.9412 -2.1803 -0.2594 C 0 0 0 0 0 0 1.0208 -0.9817 -0.1871 C 0 0 0 0 0 0 -0.3604 -1.1980 -0.0275 C 0 0 0 0 0 0 -1.2607 -0.1160 0.0746 C 0 0 0 0 0 0 -2.7160 -0.3013 0.2448 C 0 0 0 0 0 0 -3.5118 0.7814 0.3510 C 0 0 0 0 0 0 -3.0211 2.1506 0.3087 C 0 0 0 0 0 0 -3.7975 3.0995 0.4162 O 0 0 0 0 0 0 -1.6755 2.3145 0.1447 N 0 0 0 0 0 0 -0.7622 1.2064 0.0242 C 0 0 0 0 0 0 0.6318 1.4112 -0.1418 C 0 0 0 0 0 0 1.5422 0.3327 -0.2638 C 0 0 0 0 0 0 2.8803 0.5526 -0.4427 N 0 0 0 0 0 0 3.3543 1.8683 -0.8898 C 0 0 0 0 0 0 -1.1324 3.6835 0.0897 C 0 0 0 0 0 0 -3.2940 -1.7141 0.2888 C 0 0 0 0 0 0 -4.6210 -1.7002 0.4224 F 0 0 0 0 0 0 -3.0097 -2.3742 -0.8338 F 0 0 0 0 0 0 -2.7923 -2.3944 1.3194 F 0 0 0 0 0 0 4.2213 -0.8930 -1.9217 C 0 0 0 0 0 0 6.0149 0.7424 2.0843 H 0 0 0 0 0 0 4.3666 1.2480 1.7490 H 0 0 0 0 0 0 4.6877 -0.3606 2.3842 H 0 0 0 0 0 0 5.8768 -0.9844 0.2833 H 0 0 0 0 0 0 5.7433 0.6212 -0.3190 H 0 0 0 0 0 0 4.0152 -2.6431 0.1336 H 0 0 0 0 0 0 3.2426 -1.6251 1.3156 H 0 0 0 0 0 0 1.5419 -2.9969 0.3425 H 0 0 0 0 0 0 1.9797 -2.5348 -1.2888 H 0 0 0 0 0 0 -0.7118 -2.2172 0.0201 H 0 0 0 0 0 0 -4.5761 0.6513 0.4734 H 0 0 0 0 0 0 1.0185 2.4153 -0.1654 H 0 0 0 0 0 0 2.6932 2.2775 -1.6546 H 0 0 0 0 0 0 3.3853 2.5661 -0.0527 H 0 0 0 0 0 0 4.3457 1.8447 -1.3370 H 0 0 0 0 0 0 -1.8748 4.4778 0.1774 H 0 0 0 0 0 0 -0.4214 3.8384 0.9015 H 0 0 0 0 0 0 -0.6214 3.8477 -0.8591 H 0 0 0 0 0 0 4.8814 -1.7589 -1.9779 H 0 0 0 0 0 0 3.3273 -1.1229 -2.5010 H 0 0 0 0 0 0 4.7267 -0.0767 -2.4367 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 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 16 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03814388 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_17_4_2_24 > 5.29993 > 0.00013897 > 1 $$$$ ZINC03814391 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.5612 -0.6446 0.5666 C 0 0 0 0 0 0 4.3889 -0.3429 -0.3784 C 0 0 1 0 0 0 3.2062 -1.3362 -0.2178 C 0 0 0 0 0 0 1.9879 -0.4586 -0.1416 C 0 0 0 0 0 0 0.6477 -0.8789 -0.0847 C 0 0 0 0 0 0 -0.3718 0.1039 -0.0152 C 0 0 0 0 0 0 -1.8183 -0.2147 0.0489 C 0 0 0 0 0 0 -2.7243 0.7889 0.1136 C 0 0 0 0 0 0 -2.3506 2.1976 0.1243 C 0 0 0 0 0 0 -3.1570 3.1188 0.1826 O 0 0 0 0 0 0 -1.0337 2.4522 0.0652 N 0 0 0 0 0 0 -0.0128 1.4768 -0.0046 C 0 0 0 0 0 0 1.3390 1.8840 -0.0621 C 0 0 0 0 0 0 2.3254 0.8868 -0.1307 C 0 0 0 0 0 0 3.8138 1.0881 -0.1981 C 0 0 0 0 0 0 -2.2532 -1.6758 0.0398 C 0 0 0 0 0 0 -3.5803 -1.7960 0.1014 F 0 0 0 0 0 0 -1.8439 -2.2805 -1.0753 F 0 0 0 0 0 0 -1.7397 -2.3248 1.0847 F 0 0 0 0 0 0 5.2559 -0.5768 1.6115 H 0 0 0 0 0 0 5.9519 -1.6486 0.3983 H 0 0 0 0 0 0 6.3802 0.0586 0.4124 H 0 0 0 0 0 0 4.7406 -0.4229 -1.4082 H 0 0 0 0 0 0 3.2829 -1.9210 0.6998 H 0 0 0 0 0 0 3.1363 -2.0262 -1.0596 H 0 0 0 0 0 0 0.4241 -1.9350 -0.0949 H 0 0 0 0 0 0 -3.7780 0.5596 0.1603 H 0 0 0 0 0 0 -0.7667 3.4234 0.0722 H 0 0 0 0 0 0 1.6157 2.9281 -0.0539 H 0 0 0 0 0 0 4.0811 1.7419 -1.0291 H 0 0 0 0 0 0 4.1539 1.5529 0.7282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 M END > ZINC03814391 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_15_3_1_23 > -0.424705 > 8.46245e-05 > 1 $$$$ ZINC03814400 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.4607 -2.1862 -0.7383 C 0 0 0 0 0 0 -3.4030 -1.0092 0.2464 C 0 0 2 0 0 0 -4.5030 0.0562 0.0013 C 0 0 0 0 0 0 -3.8446 1.4476 0.1499 C 0 0 0 0 0 0 -2.3716 1.1495 0.1072 C 0 0 0 0 0 0 -2.1231 -0.2160 0.1604 C 0 0 0 0 0 0 -0.8096 -0.7192 0.1432 C 0 0 0 0 0 0 0.2712 0.1946 0.0615 C 0 0 0 0 0 0 1.6951 -0.2170 0.0323 C 0 0 0 0 0 0 2.6644 0.7248 -0.0455 C 0 0 0 0 0 0 2.3817 2.1533 -0.1034 C 0 0 0 0 0 0 3.2461 3.0194 -0.1734 O 0 0 0 0 0 0 1.0829 2.4925 -0.0755 N 0 0 0 0 0 0 0.0009 1.5862 0.0044 C 0 0 0 0 0 0 -1.3227 2.0797 0.0277 C 0 0 0 0 0 0 2.0355 -1.7019 0.0890 C 0 0 0 0 0 0 3.3527 -1.9081 0.0489 F 0 0 0 0 0 0 1.5753 -2.2461 1.2154 F 0 0 0 0 0 0 1.4939 -2.3477 -0.9437 F 0 0 0 0 0 0 -2.6769 -2.9150 -0.5314 H 0 0 0 0 0 0 -4.4167 -2.7055 -0.6699 H 0 0 0 0 0 0 -3.3356 -1.8483 -1.7676 H 0 0 0 0 0 0 -3.4835 -1.3827 1.2684 H 0 0 0 0 0 0 -4.8587 -0.0320 -1.0262 H 0 0 0 0 0 0 -5.3723 -0.0741 0.6464 H 0 0 0 0 0 0 -4.1393 2.1312 -0.6471 H 0 0 0 0 0 0 -4.0922 1.9017 1.1100 H 0 0 0 0 0 0 -0.6508 -1.7856 0.1924 H 0 0 0 0 0 0 3.7019 0.4277 -0.0675 H 0 0 0 0 0 0 0.8786 3.4781 -0.1154 H 0 0 0 0 0 0 -1.5319 3.1386 -0.0133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 M END > ZINC03814400 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_6_3_1_23 > -1.894 > 0.000135055 > 1 $$$$ ZINC03814387 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.6123 0.6793 0.5712 C 0 0 0 0 0 0 4.4334 0.4168 -0.3774 C 0 0 2 0 0 0 3.2768 1.4389 -0.2089 C 0 0 0 0 0 0 2.0373 0.5910 -0.1404 C 0 0 0 0 0 0 0.7096 1.0388 -0.0801 C 0 0 0 0 0 0 -0.3366 0.0824 -0.0191 C 0 0 0 0 0 0 -1.7594 0.4726 0.0463 C 0 0 0 0 0 0 -2.7072 -0.4843 0.1030 C 0 0 0 0 0 0 -2.4177 -1.9103 0.1041 C 0 0 0 0 0 0 -3.3291 -2.7360 0.1577 O 0 0 0 0 0 0 -1.1023 -2.2695 0.0434 N 0 0 0 0 0 0 -0.0318 -1.3091 -0.0192 C 0 0 0 0 0 0 1.3257 -1.7291 -0.0810 C 0 0 0 0 0 0 2.3377 -0.7592 -0.1409 C 0 0 0 0 0 0 3.8201 -0.9998 -0.2097 C 0 0 0 0 0 0 -0.7581 -3.7023 0.0418 C 0 0 0 0 0 0 -2.1322 1.9536 0.0484 C 0 0 0 0 0 0 -3.4529 2.1297 0.1102 F 0 0 0 0 0 0 -1.5948 2.5728 1.0993 F 0 0 0 0 0 0 -1.6992 2.5496 -1.0626 F 0 0 0 0 0 0 5.3039 0.6104 1.6151 H 0 0 0 0 0 0 6.4126 -0.0439 0.4116 H 0 0 0 0 0 0 6.0294 1.6741 0.4121 H 0 0 0 0 0 0 4.7880 0.4964 -1.4063 H 0 0 0 0 0 0 3.2245 2.1371 -1.0451 H 0 0 0 0 0 0 3.3676 2.0137 0.7136 H 0 0 0 0 0 0 0.5179 2.1010 -0.0815 H 0 0 0 0 0 0 -3.7475 -0.2017 0.1508 H 0 0 0 0 0 0 1.6122 -2.7695 -0.0835 H 0 0 0 0 0 0 4.1468 -1.4818 0.7126 H 0 0 0 0 0 0 4.0696 -1.6533 -1.0464 H 0 0 0 0 0 0 -1.6108 -4.3808 0.0904 H 0 0 0 0 0 0 -0.1294 -3.9384 0.9006 H 0 0 0 0 0 0 -0.2155 -3.9571 -0.8687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 M END > ZINC03814387 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_15_3_1_24 > 22.8523 > 0.000133169 > 1 $$$$ ZINC03814378 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.4270 0.1699 0.5417 C 0 0 0 0 0 0 4.1579 -0.0717 -0.2946 C 0 0 1 0 0 0 3.4854 -1.4371 0.0032 C 0 0 0 0 0 0 2.0139 -1.1385 -0.0341 C 0 0 0 0 0 0 0.9619 -2.0664 0.0321 C 0 0 0 0 0 0 -0.3612 -1.5744 -0.0261 C 0 0 0 0 0 0 -0.6276 -0.1864 -0.1492 C 0 0 0 0 0 0 0.4567 0.7244 -0.2145 C 0 0 0 0 0 0 1.7691 0.2223 -0.1519 C 0 0 0 0 0 0 3.0456 1.0230 -0.2009 C 0 0 1 0 0 0 3.1452 1.9630 1.0134 C 0 0 0 0 0 0 -2.0510 0.2246 -0.2019 C 0 0 0 0 0 0 -3.0235 -0.7145 -0.1333 C 0 0 0 0 0 0 -2.7447 -2.1396 -0.0077 C 0 0 0 0 0 0 -3.6122 -3.0032 0.0552 O 0 0 0 0 0 0 -1.4463 -2.4782 0.0379 N 0 0 0 0 0 0 -2.3869 1.7058 -0.3318 C 0 0 0 0 0 0 -3.7044 1.9121 -0.3633 F 0 0 0 0 0 0 -1.8951 2.3912 0.7003 F 0 0 0 0 0 0 -1.8724 2.2070 -1.4547 F 0 0 0 0 0 0 6.1623 -0.6152 0.3643 H 0 0 0 0 0 0 5.8960 1.1192 0.2820 H 0 0 0 0 0 0 5.2118 0.1797 1.6105 H 0 0 0 0 0 0 4.4554 -0.1053 -1.3442 H 0 0 0 0 0 0 3.7434 -1.8076 0.9960 H 0 0 0 0 0 0 3.7556 -2.1974 -0.7306 H 0 0 0 0 0 0 1.1685 -3.1226 0.1240 H 0 0 0 0 0 0 0.3035 1.7888 -0.3083 H 0 0 0 0 0 0 3.0446 1.6231 -1.1123 H 0 0 0 0 0 0 3.1267 1.4052 1.9501 H 0 0 0 0 0 0 4.0598 2.5550 0.9879 H 0 0 0 0 0 0 2.3107 2.6640 1.0343 H 0 0 0 0 0 0 -4.0606 -0.4179 -0.1711 H 0 0 0 0 0 0 -1.2448 -3.4613 0.1251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 M END > ZINC03814378 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_3_1_24 > 10_S_9_2_11_29 > -1.47336 > 0.000117771 > 1 $$$$ ZINC03814389 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.5974 -0.0349 -0.2035 C 0 0 0 0 0 0 -4.2583 0.0849 0.5455 C 0 0 2 0 0 0 -3.5382 1.4346 0.2898 C 0 0 0 0 0 0 -2.0864 1.0637 0.1886 C 0 0 0 0 0 0 -0.9953 1.9415 0.1021 C 0 0 0 0 0 0 0.3191 1.4049 0.0186 C 0 0 0 0 0 0 0.5015 -0.0075 0.0263 C 0 0 0 0 0 0 -0.6224 -0.8681 0.1160 C 0 0 0 0 0 0 -1.9069 -0.3085 0.1932 C 0 0 0 0 0 0 -3.2152 -1.0511 0.2897 C 0 0 2 0 0 0 -3.4558 -1.8965 -0.9734 C 0 0 0 0 0 0 1.8833 -0.5210 -0.0616 C 0 0 0 0 0 0 2.9097 0.3491 -0.1436 C 0 0 0 0 0 0 2.7455 1.7949 -0.1518 C 0 0 0 0 0 0 3.7242 2.5376 -0.2272 O 0 0 0 0 0 0 1.4676 2.2679 -0.0723 N 0 0 0 0 0 0 1.2492 3.7252 -0.0792 C 0 0 0 0 0 0 2.1249 -2.0289 -0.0596 C 0 0 0 0 0 0 3.4236 -2.3203 -0.1480 F 0 0 0 0 0 0 1.6657 -2.5776 1.0650 F 0 0 0 0 0 0 1.5127 -2.6054 -1.0940 F 0 0 0 0 0 0 -5.4634 0.0226 -1.2840 H 0 0 0 0 0 0 -6.0952 -0.9772 0.0264 H 0 0 0 0 0 0 -6.2747 0.7694 0.0843 H 0 0 0 0 0 0 -4.4740 0.0566 1.6149 H 0 0 0 0 0 0 -3.8506 1.8887 -0.6514 H 0 0 0 0 0 0 -3.7100 2.1513 1.0935 H 0 0 0 0 0 0 -1.1901 3.0029 0.1023 H 0 0 0 0 0 0 -0.5232 -1.9428 0.1248 H 0 0 0 0 0 0 -3.1754 -1.7137 1.1557 H 0 0 0 0 0 0 -3.4796 -1.2747 -1.8688 H 0 0 0 0 0 0 -2.6627 -2.6322 -1.1079 H 0 0 0 0 0 0 -4.3954 -2.4455 -0.9152 H 0 0 0 0 0 0 3.9203 -0.0236 -0.2083 H 0 0 0 0 0 0 0.7507 4.0344 0.8396 H 0 0 0 0 0 0 2.1564 4.3263 -0.1533 H 0 0 0 0 0 0 0.6250 4.0073 -0.9272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC03814389 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_10_3_1_25 > 10_R_9_2_11_30 > 21.791 > 8.81526e-05 > 1 $$$$ ZINC03814402 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 5.2846 -0.2650 -0.7456 C 0 0 0 0 0 0 3.9993 -0.4368 0.0835 C 0 0 2 0 0 0 3.2312 -1.7413 -0.2447 C 0 0 0 0 0 0 1.7873 -1.3511 -0.1208 C 0 0 0 0 0 0 0.6773 -2.2109 -0.1476 C 0 0 0 0 0 0 -0.6075 -1.6401 -0.0121 C 0 0 0 0 0 0 -0.7798 -0.2412 0.1458 C 0 0 0 0 0 0 0.3612 0.5992 0.1681 C 0 0 0 0 0 0 1.6376 0.0205 0.0353 C 0 0 0 0 0 0 2.9664 0.7434 0.0238 C 0 0 0 0 0 0 3.0622 1.5717 -1.2733 C 0 0 0 0 0 0 3.1099 1.6698 1.2449 C 0 0 0 0 0 0 -2.1699 0.2563 0.2777 C 0 0 0 0 0 0 -3.2018 -0.6192 0.2444 C 0 0 0 0 0 0 -3.0198 -2.0562 0.0823 C 0 0 0 0 0 0 -3.9418 -2.8631 0.0499 O 0 0 0 0 0 0 -1.7490 -2.4738 -0.0345 N 0 0 0 0 0 0 -2.4048 1.7526 0.4500 C 0 0 0 0 0 0 -3.7031 2.0391 0.5576 F 0 0 0 0 0 0 -1.7998 2.1994 1.5506 F 0 0 0 0 0 0 -1.9278 2.4262 -0.5968 F 0 0 0 0 0 0 5.8086 0.6508 -0.4713 H 0 0 0 0 0 0 5.9688 -1.0963 -0.5742 H 0 0 0 0 0 0 5.0780 -0.2294 -1.8154 H 0 0 0 0 0 0 4.3013 -0.5407 1.1271 H 0 0 0 0 0 0 3.4178 -2.0734 -1.2666 H 0 0 0 0 0 0 3.4867 -2.5536 0.4367 H 0 0 0 0 0 0 0.8125 -3.2757 -0.2688 H 0 0 0 0 0 0 0.2773 1.6692 0.2811 H 0 0 0 0 0 0 2.2669 2.3158 -1.3263 H 0 0 0 0 0 0 4.0080 2.1089 -1.3430 H 0 0 0 0 0 0 2.9693 0.9384 -2.1562 H 0 0 0 0 0 0 2.9793 1.1212 2.1784 H 0 0 0 0 0 0 4.0948 2.1366 1.2700 H 0 0 0 0 0 0 2.3690 2.4695 1.2322 H 0 0 0 0 0 0 -4.2150 -0.2597 0.3405 H 0 0 0 0 0 0 -1.6142 -3.4656 -0.1471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC03814402 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_10_3_1_25 > -5.19869 > 0.000128794 > 1 $$$$ ZINC03814386 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.3459 -0.4187 0.7186 C 0 0 0 0 0 0 -4.0529 -0.5013 -0.1121 C 0 0 2 0 0 0 -3.2105 -1.7649 0.1937 C 0 0 0 0 0 0 -1.7917 -1.2891 0.0804 C 0 0 0 0 0 0 -0.6345 -2.0824 0.0947 C 0 0 0 0 0 0 0.6357 -1.4553 -0.0266 C 0 0 0 0 0 0 0.7078 -0.0395 -0.1584 C 0 0 0 0 0 0 -0.4808 0.7340 -0.1686 C 0 0 0 0 0 0 -1.7221 0.0877 -0.0504 C 0 0 0 0 0 0 -3.0891 0.7346 -0.0298 C 0 0 0 0 0 0 -3.2828 1.6719 -1.2356 C 0 0 0 0 0 0 -3.2335 1.5339 1.2808 C 0 0 0 0 0 0 2.0471 0.5708 -0.2792 C 0 0 0 0 0 0 3.1393 -0.2191 -0.2612 C 0 0 0 0 0 0 3.0879 -1.6672 -0.1277 C 0 0 0 0 0 0 4.1224 -2.3340 -0.1173 O 0 0 0 0 0 0 1.8491 -2.2296 -0.0169 N 0 0 0 0 0 0 1.7443 -3.6931 0.1193 C 0 0 0 0 0 0 2.1708 2.0861 -0.4236 C 0 0 0 0 0 0 3.4445 2.4694 -0.5245 F 0 0 0 0 0 0 1.5366 2.5085 -1.5174 F 0 0 0 0 0 0 1.6482 2.7042 0.6355 F 0 0 0 0 0 0 -5.9217 0.4702 0.4603 H 0 0 0 0 0 0 -5.9810 -1.2848 0.5316 H 0 0 0 0 0 0 -5.1415 -0.3906 1.7890 H 0 0 0 0 0 0 -4.3481 -0.6037 -1.1578 H 0 0 0 0 0 0 -3.3783 -2.1264 1.2088 H 0 0 0 0 0 0 -3.4170 -2.5778 -0.5033 H 0 0 0 0 0 0 -0.7468 -3.1507 0.1981 H 0 0 0 0 0 0 -0.4626 1.8088 -0.2618 H 0 0 0 0 0 0 -2.5881 2.5116 -1.2077 H 0 0 0 0 0 0 -3.1199 1.1471 -2.1777 H 0 0 0 0 0 0 -4.2924 2.0828 -1.2553 H 0 0 0 0 0 0 -4.2084 2.0153 1.3575 H 0 0 0 0 0 0 -3.1057 0.8918 2.1530 H 0 0 0 0 0 0 -2.4817 2.3207 1.3481 H 0 0 0 0 0 0 4.1191 0.2243 -0.3496 H 0 0 0 0 0 0 1.1608 -4.1060 -0.7037 H 0 0 0 0 0 0 2.6966 -4.2250 0.1169 H 0 0 0 0 0 0 1.2528 -3.9484 1.0582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M END > ZINC03814386 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_10_3_1_26 > 18.0553 > 9.64467e-05 > 1 $$$$ ZINC03814416 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.2709 -0.7076 -1.6704 C 0 0 0 0 0 0 2.2378 -0.5850 -0.1193 C 0 0 2 0 0 0 1.5104 -1.7987 0.4902 C 0 0 0 0 0 0 -0.0038 -1.7822 0.1635 C 0 0 0 0 0 0 -0.6936 -0.4426 0.5486 C 0 0 2 0 0 0 -2.1984 -0.3799 0.2509 C 0 0 0 0 0 0 -3.0012 -1.5421 0.3449 C 0 0 0 0 0 0 -4.3854 -1.4868 0.0972 C 0 0 0 0 0 0 -4.9914 -0.2648 -0.2400 C 0 0 0 0 0 0 -4.2107 0.9013 -0.3230 C 0 0 0 0 0 0 -2.8228 0.8552 -0.0747 C 0 0 0 0 0 0 -2.0349 2.1533 -0.1842 C 0 0 0 0 0 0 -0.6176 2.0741 0.3942 C 0 0 0 0 0 0 0.0694 0.7745 -0.0406 C 0 0 1 0 0 0 1.5449 0.6887 0.3933 C 0 0 2 0 0 0 2.5144 1.8193 0.0339 C 0 0 0 0 0 0 3.9088 1.1719 0.1658 C 0 0 0 0 0 0 3.6585 -0.3291 0.4238 C 0 0 2 0 0 0 4.6468 -1.1454 -0.1694 O 0 0 0 0 0 0 2.7914 0.1240 -2.1432 H 0 0 0 0 0 0 2.7959 -1.6143 -1.9721 H 0 0 0 0 0 0 1.2822 -0.7616 -2.1203 H 0 0 0 0 0 0 1.9650 -2.7247 0.1356 H 0 0 0 0 0 0 1.6375 -1.7990 1.5734 H 0 0 0 0 0 0 -0.4549 -2.6147 0.7004 H 0 0 0 0 0 0 -0.1647 -1.9852 -0.8951 H 0 0 0 0 0 0 -0.6327 -0.3679 1.6355 H 0 0 0 0 0 0 -2.5765 -2.4956 0.6144 H 0 0 0 0 0 0 -4.9828 -2.3838 0.1697 H 0 0 0 0 0 0 -6.0537 -0.2208 -0.4309 H 0 0 0 0 0 0 -4.6839 1.8379 -0.5798 H 0 0 0 0 0 0 -1.9785 2.4111 -1.2425 H 0 0 0 0 0 0 -2.5871 2.9582 0.3024 H 0 0 0 0 0 0 -0.0490 2.9488 0.0786 H 0 0 0 0 0 0 -0.6653 2.1099 1.4833 H 0 0 0 0 0 0 0.0130 0.7378 -1.1282 H 0 0 0 0 0 0 1.5376 0.6489 1.4854 H 0 0 0 0 0 0 2.3473 2.1584 -0.9891 H 0 0 0 0 0 0 2.3979 2.6817 0.6909 H 0 0 0 0 0 0 4.4870 1.6179 0.9756 H 0 0 0 0 0 0 4.4686 1.3273 -0.7578 H 0 0 0 0 0 0 3.6717 -0.5076 1.5010 H 0 0 0 0 0 0 5.4815 -0.9535 0.2292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 M END > ZINC03814416 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_27 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_S_19_2_17_42 > 34.9786 > 0.000125553 > 1 $$$$ ZINC03814429 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.0247 0.3497 1.7493 C 0 0 0 0 0 0 2.5883 0.5483 0.2727 C 0 0 2 0 0 0 1.7124 1.7847 0.2116 C 0 0 0 0 0 0 0.3642 1.7197 0.2018 C 0 0 0 0 0 0 -0.3718 0.4446 0.2301 C 0 0 0 0 0 0 -1.7298 0.3986 0.1052 C 0 0 0 0 0 0 -2.5824 1.6610 -0.0720 C 0 0 0 0 0 0 -3.8600 1.4143 -0.8896 C 0 0 0 0 0 0 -4.5857 0.1550 -0.4338 C 0 0 0 0 0 0 -5.8133 0.1241 -0.4435 O 0 0 0 0 0 0 -3.7620 -0.9923 -0.0348 C 0 0 0 0 0 0 -2.4320 -0.8926 0.1853 C 0 0 0 0 0 0 -1.6625 -2.1489 0.5456 C 0 0 0 0 0 0 -0.2751 -2.1002 -0.0849 C 0 0 0 0 0 0 0.4625 -0.8440 0.3989 C 0 0 1 0 0 0 1.8050 -0.6326 -0.3185 C 0 0 2 0 0 0 2.8428 -1.7488 -0.4503 C 0 0 0 0 0 0 4.1407 -0.9831 -0.8009 C 0 0 0 0 0 0 3.8027 0.5215 -0.6716 C 0 0 2 0 0 0 4.8953 1.2877 -0.2084 O 0 0 0 0 0 0 3.6187 -0.5504 1.8991 H 0 0 0 0 0 0 3.6358 1.1876 2.0862 H 0 0 0 0 0 0 2.1738 0.2999 2.4270 H 0 0 0 0 0 0 2.2208 2.7384 0.2037 H 0 0 0 0 0 0 -0.1534 2.6647 0.2028 H 0 0 0 0 0 0 -2.0418 2.4426 -0.6004 H 0 0 0 0 0 0 -2.8343 2.0524 0.9144 H 0 0 0 0 0 0 -3.6105 1.2898 -1.9432 H 0 0 0 0 0 0 -4.5329 2.2690 -0.8188 H 0 0 0 0 0 0 -4.2663 -1.9428 0.0528 H 0 0 0 0 0 0 -2.1919 -3.0383 0.2006 H 0 0 0 0 0 0 -1.5892 -2.2221 1.6316 H 0 0 0 0 0 0 -0.3626 -2.0915 -1.1725 H 0 0 0 0 0 0 0.2879 -2.9964 0.1780 H 0 0 0 0 0 0 0.6355 -0.9736 1.4668 H 0 0 0 0 0 0 1.5398 -0.3755 -1.3481 H 0 0 0 0 0 0 2.9538 -2.2896 0.4901 H 0 0 0 0 0 0 2.5689 -2.4722 -1.2187 H 0 0 0 0 0 0 4.4910 -1.2207 -1.8058 H 0 0 0 0 0 0 4.9295 -1.2717 -0.1047 H 0 0 0 0 0 0 3.5077 0.9071 -1.6501 H 0 0 0 0 0 0 5.5977 1.2277 -0.8375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 16 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 M END > ZINC03814429 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_19_16_3_1 > 15_S_5_16_14_35 > 16_S_2_15_17_36 > 19_S_20_2_18_41 > 35.6934 > 0.000151759 > 1 $$$$ ZINC03814379 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.8928 0.7067 1.5724 C 0 0 0 0 0 0 2.6281 0.5764 0.0446 C 0 0 2 0 0 0 1.8227 1.7867 -0.4625 C 0 0 0 0 0 0 0.3823 1.7826 0.1016 C 0 0 0 0 0 0 -0.3764 0.4488 -0.1493 C 0 0 1 0 0 0 0.4639 -0.7804 0.3005 C 0 0 2 0 0 0 1.8593 -0.6949 -0.3482 C 0 0 2 0 0 0 2.8673 -1.8292 -0.1362 C 0 0 0 0 0 0 4.2290 -1.1907 -0.4802 C 0 0 0 0 0 0 3.9501 0.3105 -0.7036 C 0 0 2 0 0 0 5.0199 1.1233 -0.2673 O 0 0 0 0 0 0 -0.2690 -2.0787 -0.0708 C 0 0 0 0 0 0 -1.6368 -2.1406 0.6143 C 0 0 0 0 0 0 -2.4889 -0.9242 0.2912 C 0 0 0 0 0 0 -3.7731 -1.0660 -0.0993 C 0 0 0 0 0 0 -4.6500 0.0926 -0.2989 C 0 0 0 0 0 0 -5.7544 0.0107 -0.8300 O 0 0 0 0 0 0 -4.1612 1.4386 0.2226 C 0 0 0 0 0 0 -2.6614 1.6055 -0.0509 C 0 0 0 0 0 0 -1.7965 0.4353 0.4854 C 0 0 2 0 0 0 1.9824 0.7515 2.1654 H 0 0 0 0 0 0 3.4864 -0.1186 1.9631 H 0 0 0 0 0 0 3.4491 1.6191 1.7885 H 0 0 0 0 0 0 1.7768 1.7720 -1.5521 H 0 0 0 0 0 0 2.3324 2.7137 -0.1966 H 0 0 0 0 0 0 0.4008 1.9994 1.1694 H 0 0 0 0 0 0 -0.1545 2.6131 -0.3560 H 0 0 0 0 0 0 -0.5079 0.3642 -1.2297 H 0 0 0 0 0 0 0.5717 -0.7657 1.3849 H 0 0 0 0 0 0 1.6877 -0.6578 -1.4269 H 0 0 0 0 0 0 2.8557 -2.1643 0.9016 H 0 0 0 0 0 0 2.6481 -2.6929 -0.7645 H 0 0 0 0 0 0 4.9214 -1.3464 0.3485 H 0 0 0 0 0 0 4.6753 -1.6428 -1.3665 H 0 0 0 0 0 0 3.8031 0.4855 -1.7715 H 0 0 0 0 0 0 5.7838 0.9278 -0.7877 H 0 0 0 0 0 0 -0.3916 -2.1470 -1.1528 H 0 0 0 0 0 0 0.3202 -2.9454 0.2300 H 0 0 0 0 0 0 -2.1543 -3.0577 0.3293 H 0 0 0 0 0 0 -1.5028 -2.1842 1.6959 H 0 0 0 0 0 0 -4.2138 -2.0435 -0.2243 H 0 0 0 0 0 0 -4.3621 1.4887 1.2925 H 0 0 0 0 0 0 -4.7298 2.2385 -0.2521 H 0 0 0 0 0 0 -2.3284 2.5483 0.3829 H 0 0 0 0 0 0 -2.5201 1.7009 -1.1289 H 0 0 0 0 0 0 -1.6887 0.5594 1.5643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 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 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 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 11 36 1 0 0 0 12 13 1 0 0 0 12 37 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 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 M END > ZINC03814379 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_20_6_4_28 > 6_R_7_5_12_29 > 7_S_2_6_8_30 > 10_S_11_2_9_35 > 20_R_14_5_19_46 > 31.4506 > 0.000110521 > 1 $$$$ ZINC03814359 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.9030 -1.2765 1.4398 C 0 0 0 0 0 0 3.8778 -0.3964 0.1764 C 0 0 2 0 0 0 4.1277 1.1026 0.4878 C 0 0 0 0 0 0 2.7886 1.8429 0.2587 C 0 0 0 0 0 0 1.7527 0.7219 0.1977 C 0 0 2 0 0 0 2.5217 -0.3633 -0.5423 C 0 0 2 0 0 0 1.7029 -1.6317 -0.6597 C 0 0 0 0 0 0 0.3559 -1.6146 -0.6072 C 0 0 0 0 0 0 -0.4059 -0.3695 -0.4285 C 0 0 0 0 0 0 -1.7566 -0.3783 -0.2399 C 0 0 0 0 0 0 -2.5701 -1.6755 -0.1700 C 0 0 0 0 0 0 -3.7913 -1.5629 0.7562 C 0 0 0 0 0 0 -4.5735 -0.2798 0.5032 C 0 0 0 0 0 0 -5.7965 -0.2833 0.6140 O 0 0 0 0 0 0 -3.8072 0.9271 0.1678 C 0 0 0 0 0 0 -2.4931 0.8912 -0.1471 C 0 0 0 0 0 0 -1.7797 2.1956 -0.4443 C 0 0 0 0 0 0 -0.3647 2.1431 0.1202 C 0 0 0 0 0 0 0.3936 0.9509 -0.4823 C 0 0 1 0 0 0 4.8600 -0.8943 -0.7043 O 0 0 0 0 0 0 3.7137 -2.3234 1.2013 H 0 0 0 0 0 0 4.8700 -1.2267 1.9406 H 0 0 0 0 0 0 3.1491 -0.9664 2.1631 H 0 0 0 0 0 0 4.4692 1.2377 1.5149 H 0 0 0 0 0 0 4.8949 1.5319 -0.1583 H 0 0 0 0 0 0 2.5721 2.5679 1.0436 H 0 0 0 0 0 0 2.8169 2.3777 -0.6918 H 0 0 0 0 0 0 1.5582 0.3951 1.2210 H 0 0 0 0 0 0 2.6933 -0.0286 -1.5683 H 0 0 0 0 0 0 2.2443 -2.5503 -0.8344 H 0 0 0 0 0 0 -0.1418 -2.5596 -0.7533 H 0 0 0 0 0 0 -1.9789 -2.5031 0.2153 H 0 0 0 0 0 0 -2.8839 -1.9452 -1.1793 H 0 0 0 0 0 0 -3.4703 -1.5558 1.7978 H 0 0 0 0 0 0 -4.4501 -2.4222 0.6300 H 0 0 0 0 0 0 -4.3406 1.8649 0.2048 H 0 0 0 0 0 0 -2.3186 3.0393 -0.0108 H 0 0 0 0 0 0 -1.7572 2.3511 -1.5239 H 0 0 0 0 0 0 -0.4067 2.0505 1.2067 H 0 0 0 0 0 0 0.1604 3.0745 -0.0944 H 0 0 0 0 0 0 0.5616 1.1668 -1.5390 H 0 0 0 0 0 0 5.7067 -0.8221 -0.2913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 M END > ZINC03814359 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_20_6_3_1 > 5_S_6_19_4_28 > 6_S_2_5_7_29 > 19_S_9_5_18_41 > 29.7553 > 9.47922e-05 > 1 $$$$ ZINC03814425 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.3210 0.1570 -1.9107 C 0 0 0 0 0 0 2.0025 0.3443 -0.4024 C 0 0 2 0 0 0 2.7400 1.6141 0.1110 C 0 0 0 0 0 0 4.2762 1.4722 0.1490 C 0 0 0 0 0 0 4.7224 0.2311 0.9354 C 0 0 0 0 0 0 4.0163 -1.0387 0.4364 C 0 0 0 0 0 0 2.4871 -0.8584 0.4747 C 0 0 2 0 0 0 1.7248 -2.1718 0.1942 C 0 0 0 0 0 0 0.2026 -1.9987 0.3612 C 0 0 0 0 0 0 -0.2927 -0.8451 -0.5246 C 0 0 2 0 0 0 0.4632 0.4691 -0.1624 C 0 0 2 0 0 0 -0.2680 1.6911 -0.7688 C 0 0 0 0 0 0 -1.7024 1.8628 -0.1898 C 0 0 0 0 0 0 -2.3923 0.5322 0.2312 C 0 0 2 0 0 0 -1.8241 -0.6191 -0.6113 C 0 0 2 0 0 0 -2.8057 -1.7835 -0.4453 C 0 0 0 0 0 0 -4.1707 -1.0898 -0.2593 C 0 0 0 0 0 0 -3.8765 0.4246 -0.1900 C 0 0 1 0 0 0 -4.7632 1.1011 0.6773 O 0 0 0 0 0 0 -2.2711 0.2900 1.7639 C 0 0 0 0 0 0 1.9188 -0.7646 -2.3240 H 0 0 0 0 0 0 1.9210 0.9800 -2.5023 H 0 0 0 0 0 0 3.3901 0.1229 -2.1092 H 0 0 0 0 0 0 2.4925 2.4769 -0.5068 H 0 0 0 0 0 0 2.3918 1.8563 1.1162 H 0 0 0 0 0 0 4.6778 1.4296 -0.8629 H 0 0 0 0 0 0 4.7127 2.3645 0.5990 H 0 0 0 0 0 0 5.8039 0.1114 0.8627 H 0 0 0 0 0 0 4.5010 0.3757 1.9937 H 0 0 0 0 0 0 4.3070 -1.8786 1.0684 H 0 0 0 0 0 0 4.3504 -1.2896 -0.5702 H 0 0 0 0 0 0 2.2519 -0.6107 1.5119 H 0 0 0 0 0 0 1.9504 -2.5292 -0.8107 H 0 0 0 0 0 0 2.0704 -2.9515 0.8738 H 0 0 0 0 0 0 -0.2929 -2.9306 0.0888 H 0 0 0 0 0 0 -0.0436 -1.8066 1.4059 H 0 0 0 0 0 0 -0.0260 -1.1312 -1.5402 H 0 0 0 0 0 0 0.3826 0.6164 0.9112 H 0 0 0 0 0 0 0.2817 2.6148 -0.5970 H 0 0 0 0 0 0 -0.3237 1.5721 -1.8512 H 0 0 0 0 0 0 -1.6688 2.5334 0.6696 H 0 0 0 0 0 0 -2.3074 2.3889 -0.9285 H 0 0 0 0 0 0 -1.9705 -0.3023 -1.6477 H 0 0 0 0 0 0 -2.5694 -2.3729 0.4408 H 0 0 0 0 0 0 -2.7928 -2.4540 -1.3050 H 0 0 0 0 0 0 -4.6335 -1.4443 0.6629 H 0 0 0 0 0 0 -4.8559 -1.3205 -1.0756 H 0 0 0 0 0 0 -4.0013 0.8433 -1.1908 H 0 0 0 0 0 0 -5.6417 1.0194 0.3399 H 0 0 0 0 0 0 -2.7070 1.1199 2.3206 H 0 0 0 0 0 0 -2.8030 -0.6058 2.0811 H 0 0 0 0 0 0 -1.2511 0.1819 2.1168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 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 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 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 41 1 0 0 0 13 42 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 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 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 M END > ZINC03814425 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_11_7_3_1 > 7_R_2_8_6_32 > 10_R_15_11_9_37 > 11_S_2_10_12_38 > 14_R_18_15_13_20 > 15_R_14_10_16_43 > 18_R_19_14_17_48 > 55.5745 > 8.56214e-05 > 1 $$$$ ZINC03814431 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.2667 0.9379 -1.5989 C 0 0 0 0 0 0 -3.0853 0.7696 -0.0666 C 0 0 1 0 0 0 -4.4715 0.5854 0.5692 C 0 0 0 0 0 0 -4.7990 -0.9125 0.3876 C 0 0 0 0 0 0 -3.4645 -1.6165 0.0720 C 0 0 0 0 0 0 -2.4109 -0.5435 0.3543 C 0 0 1 0 0 0 -0.9889 -0.7025 -0.2193 C 0 0 2 0 0 0 -0.3685 -2.0547 0.1794 C 0 0 0 0 0 0 1.0870 -2.1756 -0.2888 C 0 0 0 0 0 0 1.9288 -1.0043 0.2469 C 0 0 1 0 0 0 3.4330 -1.1846 -0.0407 C 0 0 0 0 0 0 4.2527 -0.0786 0.6380 C 0 0 2 0 0 0 3.7617 1.3134 0.2188 C 0 0 0 0 0 0 2.2498 1.4786 0.4692 C 0 0 0 0 0 0 1.3779 0.3844 -0.2105 C 0 0 2 0 0 0 -0.1077 0.4873 0.2824 C 0 0 1 0 0 0 -0.7871 1.8637 0.0148 C 0 0 0 0 0 0 -2.2518 1.9311 0.5052 C 0 0 0 0 0 0 1.4619 0.5648 -1.7515 C 0 0 0 0 0 0 5.6093 -0.2260 0.2821 O 0 0 0 0 0 0 -2.3240 0.9530 -2.1424 H 0 0 0 0 0 0 -3.8671 0.1406 -2.0359 H 0 0 0 0 0 0 -3.7759 1.8749 -1.8253 H 0 0 0 0 0 0 -4.4291 0.8159 1.6349 H 0 0 0 0 0 0 -5.2319 1.2350 0.1334 H 0 0 0 0 0 0 -5.2599 -1.3165 1.2897 H 0 0 0 0 0 0 -5.5044 -1.0613 -0.4308 H 0 0 0 0 0 0 -3.3161 -2.5086 0.6814 H 0 0 0 0 0 0 -3.4301 -1.9231 -0.9740 H 0 0 0 0 0 0 -2.3015 -0.5244 1.4414 H 0 0 0 0 0 0 -1.0541 -0.6834 -1.3053 H 0 0 0 0 0 0 -0.9513 -2.8744 -0.2418 H 0 0 0 0 0 0 -0.4107 -2.1744 1.2628 H 0 0 0 0 0 0 1.1329 -2.2184 -1.3770 H 0 0 0 0 0 0 1.4977 -3.1213 0.0666 H 0 0 0 0 0 0 1.8350 -1.0438 1.3340 H 0 0 0 0 0 0 3.6223 -1.1973 -1.1139 H 0 0 0 0 0 0 3.7660 -2.1544 0.3309 H 0 0 0 0 0 0 4.1676 -0.1828 1.7212 H 0 0 0 0 0 0 4.3045 2.0824 0.7691 H 0 0 0 0 0 0 3.9850 1.4860 -0.8344 H 0 0 0 0 0 0 2.0732 1.4686 1.5456 H 0 0 0 0 0 0 1.9561 2.4703 0.1261 H 0 0 0 0 0 0 -0.0749 0.3942 1.3696 H 0 0 0 0 0 0 -0.2349 2.6595 0.5125 H 0 0 0 0 0 0 -0.7551 2.1040 -1.0460 H 0 0 0 0 0 0 -2.2610 1.8938 1.5955 H 0 0 0 0 0 0 -2.6959 2.8893 0.2329 H 0 0 0 0 0 0 2.4693 0.4182 -2.1355 H 0 0 0 0 0 0 0.8269 -0.1316 -2.2949 H 0 0 0 0 0 0 1.1671 1.5682 -2.0553 H 0 0 0 0 0 0 6.1232 0.4084 0.7587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 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 7 16 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 36 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 20 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 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 19 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 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 M END > ZINC03814431 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_6_18_3_1 > 6_S_2_7_5_30 > 7_S_16_6_8_31 > 10_S_15_11_9_36 > 12_S_20_11_13_39 > 15_S_16_10_14_19 > 16_S_15_7_17_44 > 41.2856 > 0.00011678 > 1 $$$$ ZINC03814364 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.5597 -0.7128 1.7150 C 0 0 0 0 0 0 -2.5849 -0.5816 0.1644 C 0 0 2 0 0 0 -1.8582 -1.7786 -0.4781 C 0 0 0 0 0 0 -0.3339 -1.7364 -0.2053 C 0 0 0 0 0 0 0.3176 -0.3825 -0.6065 C 0 0 2 0 0 0 1.8305 -0.2939 -0.3606 C 0 0 0 0 0 0 2.6509 -1.4407 -0.4851 C 0 0 0 0 0 0 4.0418 -1.3620 -0.2848 C 0 0 0 0 0 0 4.6365 -0.1290 0.0348 C 0 0 0 0 0 0 3.8379 1.0213 0.1479 C 0 0 0 0 0 0 2.4433 0.9512 -0.0526 C 0 0 0 0 0 0 1.6373 2.2349 0.0890 C 0 0 0 0 0 0 0.2013 2.1317 -0.4372 C 0 0 0 0 0 0 -0.4458 0.8178 0.0158 C 0 0 1 0 0 0 -1.9340 0.7072 -0.3653 C 0 0 2 0 0 0 -2.9103 1.8179 0.0355 C 0 0 0 0 0 0 -4.2967 1.1457 -0.0493 C 0 0 0 0 0 0 -4.0286 -0.3489 -0.3256 C 0 0 2 0 0 0 -4.9794 -1.1870 0.2977 O 0 0 0 0 0 0 5.9825 -0.0385 0.2321 O 0 0 0 0 0 0 -3.0781 0.1065 2.2110 H 0 0 0 0 0 0 -3.0566 -1.6307 2.0302 H 0 0 0 0 0 0 -1.5546 -0.7504 2.1288 H 0 0 0 0 0 0 -2.2833 -2.7145 -0.1131 H 0 0 0 0 0 0 -2.0240 -1.7752 -1.5560 H 0 0 0 0 0 0 0.1124 -2.5578 -0.7629 H 0 0 0 0 0 0 -0.1322 -1.9423 0.8458 H 0 0 0 0 0 0 0.2170 -0.3032 -1.6902 H 0 0 0 0 0 0 2.2341 -2.4008 -0.7424 H 0 0 0 0 0 0 4.6407 -2.2549 -0.3833 H 0 0 0 0 0 0 4.3034 1.9653 0.3912 H 0 0 0 0 0 0 1.6155 2.4901 1.1493 H 0 0 0 0 0 0 2.1573 3.0505 -0.4151 H 0 0 0 0 0 0 0.2083 2.1734 -1.5271 H 0 0 0 0 0 0 -0.3710 2.9947 -0.0968 H 0 0 0 0 0 0 -0.3498 0.7778 1.1005 H 0 0 0 0 0 0 -1.9656 0.6733 -1.4571 H 0 0 0 0 0 0 -2.7123 2.1550 1.0537 H 0 0 0 0 0 0 -2.8335 2.6856 -0.6203 H 0 0 0 0 0 0 -4.8250 1.2857 0.8950 H 0 0 0 0 0 0 -4.9121 1.5856 -0.8347 H 0 0 0 0 0 0 -4.0777 -0.5215 -1.4028 H 0 0 0 0 0 0 -5.8322 -1.0053 -0.0661 H 0 0 0 0 0 0 6.4316 -0.8640 0.1427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 M END > ZINC03814364 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_28 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_S_19_2_17_42 > 30.2769 > 0.000107955 > 1 $$$$ ZINC03814420 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.5995 1.2258 1.6460 C 0 0 0 0 0 0 -3.7041 0.4029 0.3438 C 0 0 2 0 0 0 -3.9633 -1.1028 0.6270 C 0 0 0 0 0 0 -2.6291 -1.8497 0.3899 C 0 0 0 0 0 0 -1.6181 -0.7196 0.2063 C 0 0 2 0 0 0 -2.4099 0.3817 -0.5183 C 0 0 2 0 0 0 -1.5647 1.6427 -0.5455 C 0 0 0 0 0 0 -0.2171 1.6188 -0.4703 C 0 0 0 0 0 0 0.5527 0.3704 -0.3402 C 0 0 0 0 0 0 1.9033 0.3799 -0.1459 C 0 0 0 0 0 0 2.7106 1.6801 -0.0481 C 0 0 0 0 0 0 3.9505 1.5523 0.8506 C 0 0 0 0 0 0 4.7331 0.2800 0.5525 C 0 0 0 0 0 0 5.9589 0.2897 0.6251 O 0 0 0 0 0 0 3.9629 -0.9256 0.2245 C 0 0 0 0 0 0 2.6438 -0.8898 -0.0686 C 0 0 0 0 0 0 1.9287 -2.1982 -0.3450 C 0 0 0 0 0 0 0.5101 -2.1352 0.2103 C 0 0 0 0 0 0 -0.2365 -0.9541 -0.4259 C 0 0 1 0 0 0 -2.7397 0.0276 -1.9964 C 0 0 0 0 0 0 -4.7914 0.9677 -0.3597 O 0 0 0 0 0 0 -3.4136 2.2799 1.4382 H 0 0 0 0 0 0 -4.5218 1.1711 2.2247 H 0 0 0 0 0 0 -2.7997 0.8791 2.2985 H 0 0 0 0 0 0 -4.7185 -1.5083 -0.0480 H 0 0 0 0 0 0 -4.3300 -1.2630 1.6415 H 0 0 0 0 0 0 -2.6857 -2.4680 -0.5064 H 0 0 0 0 0 0 -2.3671 -2.5006 1.2244 H 0 0 0 0 0 0 -1.3949 -0.3767 1.2178 H 0 0 0 0 0 0 -2.0947 2.5774 -0.6591 H 0 0 0 0 0 0 0.2759 2.5738 -0.5463 H 0 0 0 0 0 0 2.1218 2.4898 0.3766 H 0 0 0 0 0 0 3.0022 1.9855 -1.0538 H 0 0 0 0 0 0 3.6504 1.5189 1.8978 H 0 0 0 0 0 0 4.6025 2.4179 0.7318 H 0 0 0 0 0 0 4.4970 -1.8633 0.2524 H 0 0 0 0 0 0 2.4638 -3.0341 0.1079 H 0 0 0 0 0 0 1.9130 -2.3747 -1.4215 H 0 0 0 0 0 0 0.5420 -2.0220 1.2951 H 0 0 0 0 0 0 -0.0139 -3.0697 0.0071 H 0 0 0 0 0 0 -0.3491 -1.1915 -1.4828 H 0 0 0 0 0 0 -1.8461 -0.0746 -2.6097 H 0 0 0 0 0 0 -3.3145 -0.8920 -2.0931 H 0 0 0 0 0 0 -3.3316 0.8167 -2.4610 H 0 0 0 0 0 0 -5.5774 0.8545 0.1512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 M END > ZINC03814420 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_21_6_3_1 > 5_S_6_19_4_29 > 6_S_2_5_7_20 > 19_S_9_5_18_41 > 30.4823 > 6.09767e-05 > 1 $$$$ ZINC03814418 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.5756 -0.2415 -2.5250 C 0 0 0 0 0 0 -1.7962 -0.2759 -0.9913 C 0 0 2 0 0 0 -2.7384 -1.4850 -0.7241 C 0 0 0 0 0 0 -3.2250 -1.6122 0.7277 C 0 0 0 0 0 0 -3.8690 -0.3120 1.1866 C 0 0 0 0 0 0 -4.9473 -0.2954 1.7736 O 0 0 0 0 0 0 -3.0840 0.9645 0.9113 C 0 0 0 0 0 0 -2.5333 1.0270 -0.5365 C 0 0 1 0 0 0 -1.6503 2.2803 -0.7119 C 0 0 0 0 0 0 -0.3059 2.1508 0.0203 C 0 0 0 0 0 0 0.4566 0.8799 -0.3988 C 0 0 2 0 0 0 -0.4328 -0.3927 -0.2221 C 0 0 2 0 0 0 0.3634 -1.6999 -0.5099 C 0 0 0 0 0 0 1.7076 -1.7785 0.2506 C 0 0 0 0 0 0 2.5700 -0.5286 -0.0038 C 0 0 1 0 0 0 1.7502 0.6997 0.4205 C 0 0 1 0 0 0 2.7743 1.8381 0.4793 C 0 0 0 0 0 0 4.0779 1.1485 0.9321 C 0 0 0 0 0 0 3.7760 -0.3647 0.9434 C 0 0 2 0 0 0 4.8980 -1.1364 0.5681 O 0 0 0 0 0 0 3.0422 -0.4896 -1.4860 C 0 0 0 0 0 0 -1.1684 -1.1811 -2.8973 H 0 0 0 0 0 0 -2.5148 -0.0792 -3.0549 H 0 0 0 0 0 0 -0.8982 0.5468 -2.8464 H 0 0 0 0 0 0 -3.6219 -1.3942 -1.3589 H 0 0 0 0 0 0 -2.2751 -2.4208 -1.0339 H 0 0 0 0 0 0 -3.9515 -2.4201 0.8158 H 0 0 0 0 0 0 -2.3981 -1.8510 1.3955 H 0 0 0 0 0 0 -3.7295 1.8209 1.1061 H 0 0 0 0 0 0 -2.2767 1.0096 1.6399 H 0 0 0 0 0 0 -3.4038 1.1596 -1.1820 H 0 0 0 0 0 0 -1.4687 2.4650 -1.7707 H 0 0 0 0 0 0 -2.1804 3.1631 -0.3521 H 0 0 0 0 0 0 -0.4653 2.1513 1.0986 H 0 0 0 0 0 0 0.2993 3.0329 -0.1913 H 0 0 0 0 0 0 0.7289 0.9987 -1.4454 H 0 0 0 0 0 0 -0.6710 -0.4395 0.8404 H 0 0 0 0 0 0 -0.2256 -2.5707 -0.2262 H 0 0 0 0 0 0 0.5492 -1.8057 -1.5771 H 0 0 0 0 0 0 2.2557 -2.6760 -0.0393 H 0 0 0 0 0 0 1.5073 -1.8815 1.3177 H 0 0 0 0 0 0 1.4328 0.5430 1.4544 H 0 0 0 0 0 0 2.4676 2.6284 1.1651 H 0 0 0 0 0 0 2.9049 2.2881 -0.5055 H 0 0 0 0 0 0 4.3966 1.4923 1.9166 H 0 0 0 0 0 0 4.8771 1.3882 0.2291 H 0 0 0 0 0 0 3.4846 -0.6571 1.9544 H 0 0 0 0 0 0 5.5841 -1.0075 1.2046 H 0 0 0 0 0 0 3.6224 -1.3806 -1.7270 H 0 0 0 0 0 0 2.2218 -0.4514 -2.1990 H 0 0 0 0 0 0 3.6842 0.3650 -1.6948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 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 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 M END > ZINC03814418 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_12_8_3_1 > 8_R_2_7_9_31 > 11_R_16_12_10_36 > 12_S_2_11_13_37 > 15_S_19_16_14_21 > 16_S_15_11_17_42 > 19_S_20_15_18_47 > 35.7256 > 9.87404e-05 > 1 $$$$ ZINC03814360 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.7556 0.6314 1.7563 C 0 0 0 0 0 0 -1.7003 0.3926 0.2230 C 0 0 2 0 0 0 -2.5344 1.4977 -0.4850 C 0 0 0 0 0 0 -4.0453 1.4551 -0.1772 C 0 0 0 0 0 0 -4.6289 0.0592 -0.3680 C 0 0 0 0 0 0 -5.7094 -0.1156 -0.9242 O 0 0 0 0 0 0 -3.8218 -1.1061 0.1962 C 0 0 0 0 0 0 -2.3283 -0.9831 -0.1693 C 0 0 2 0 0 0 -1.5193 -2.1766 0.3686 C 0 0 0 0 0 0 -0.0744 -2.1319 -0.1404 C 0 0 0 0 0 0 0.6135 -0.8029 0.2199 C 0 0 2 0 0 0 -0.2210 0.4123 -0.2991 C 0 0 2 0 0 0 0.5266 1.7626 -0.0827 C 0 0 0 0 0 0 1.9840 1.7479 -0.5992 C 0 0 0 0 0 0 2.7763 0.5683 -0.0070 C 0 0 1 0 0 0 2.0335 -0.7247 -0.3761 C 0 0 1 0 0 0 3.0418 -1.8400 -0.0792 C 0 0 0 0 0 0 4.4112 -1.2035 -0.3944 C 0 0 0 0 0 0 4.1297 0.2845 -0.6897 C 0 0 2 0 0 0 5.1744 1.1245 -0.2441 O 0 0 0 0 0 0 2.9774 0.7638 1.5236 C 0 0 0 0 0 0 -1.1487 -0.0776 2.3159 H 0 0 0 0 0 0 -1.4056 1.6285 2.0208 H 0 0 0 0 0 0 -2.7661 0.5508 2.1531 H 0 0 0 0 0 0 -2.1711 2.4867 -0.2083 H 0 0 0 0 0 0 -2.3998 1.4235 -1.5653 H 0 0 0 0 0 0 -4.2341 1.7650 0.8500 H 0 0 0 0 0 0 -4.5807 2.1546 -0.8193 H 0 0 0 0 0 0 -4.2315 -2.0347 -0.2012 H 0 0 0 0 0 0 -3.9596 -1.1382 1.2761 H 0 0 0 0 0 0 -2.2838 -1.0576 -1.2582 H 0 0 0 0 0 0 -1.9808 -3.1116 0.0482 H 0 0 0 0 0 0 -1.5333 -2.1923 1.4586 H 0 0 0 0 0 0 0.4813 -2.9699 0.2816 H 0 0 0 0 0 0 -0.0662 -2.2722 -1.2222 H 0 0 0 0 0 0 0.6924 -0.7622 1.3045 H 0 0 0 0 0 0 -0.2795 0.2910 -1.3824 H 0 0 0 0 0 0 0.0056 2.5705 -0.5942 H 0 0 0 0 0 0 0.5265 2.0343 0.9710 H 0 0 0 0 0 0 1.9752 1.6817 -1.6878 H 0 0 0 0 0 0 2.4808 2.6892 -0.3602 H 0 0 0 0 0 0 1.9052 -0.7322 -1.4613 H 0 0 0 0 0 0 2.8544 -2.7304 -0.6799 H 0 0 0 0 0 0 2.9916 -2.1332 0.9701 H 0 0 0 0 0 0 4.8961 -1.6870 -1.2430 H 0 0 0 0 0 0 5.0709 -1.3191 0.4669 H 0 0 0 0 0 0 4.0251 0.4147 -1.7689 H 0 0 0 0 0 0 5.9608 0.9142 -0.7233 H 0 0 0 0 0 0 2.0432 0.8160 2.0779 H 0 0 0 0 0 0 3.5669 -0.0357 1.9701 H 0 0 0 0 0 0 3.5111 1.6931 1.7244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 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 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 M END > ZINC03814360 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_12_8_3_1 > 8_S_2_7_9_31 > 11_R_16_12_10_36 > 12_S_2_11_13_37 > 15_S_19_16_14_21 > 16_S_15_11_17_42 > 19_S_20_15_18_47 > 34.5259 > 0.000121739 > 1 $$$$ ZINC03814361 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.0302 0.5405 2.2481 C 0 0 0 0 0 0 -1.5668 -0.0566 0.8933 C 0 0 1 0 0 0 -2.2769 -1.4334 0.7120 C 0 0 0 0 0 0 -3.8103 -1.3638 0.5816 C 0 0 0 0 0 0 -4.2327 -0.3602 -0.4830 C 0 0 0 0 0 0 -5.1115 -0.6183 -1.3011 O 0 0 0 0 0 0 -3.5408 0.9972 -0.4511 C 0 0 0 0 0 0 -2.0107 0.8635 -0.2878 C 0 0 1 0 0 0 -1.3575 2.2606 -0.2370 C 0 0 0 0 0 0 0.1144 2.2369 0.2050 C 0 0 0 0 0 0 0.7574 0.8469 0.0267 C 0 0 2 0 0 0 0.0156 -0.1806 0.9292 C 0 0 2 0 0 0 0.5961 -1.5780 0.6310 C 0 0 0 0 0 0 2.1011 -1.6419 0.9287 C 0 0 0 0 0 0 2.9621 -0.5328 0.2678 C 0 0 2 0 0 0 2.2900 0.8680 0.2997 C 0 0 1 0 0 0 3.0660 1.6339 -0.7890 C 0 0 0 0 0 0 3.3289 0.6149 -1.9001 C 0 0 0 0 0 0 3.3283 -0.7686 -1.2278 C 0 0 2 0 0 0 2.4247 -1.6091 -1.9151 O 0 0 0 0 0 0 4.2861 -0.4827 1.0692 C 0 0 0 0 0 0 -3.1041 0.7145 2.2908 H 0 0 0 0 0 0 -1.5500 1.4951 2.4598 H 0 0 0 0 0 0 -1.7839 -0.1275 3.0742 H 0 0 0 0 0 0 -1.9016 -1.9299 -0.1838 H 0 0 0 0 0 0 -2.0449 -2.0919 1.5489 H 0 0 0 0 0 0 -4.2665 -1.0765 1.5280 H 0 0 0 0 0 0 -4.2111 -2.3441 0.3236 H 0 0 0 0 0 0 -3.9680 1.5798 0.3641 H 0 0 0 0 0 0 -3.7749 1.5283 -1.3738 H 0 0 0 0 0 0 -1.6570 0.3842 -1.2032 H 0 0 0 0 0 0 -1.4295 2.7120 -1.2276 H 0 0 0 0 0 0 -1.9141 2.9207 0.4294 H 0 0 0 0 0 0 0.6470 3.0115 -0.3428 H 0 0 0 0 0 0 0.1861 2.5255 1.2541 H 0 0 0 0 0 0 0.6215 0.5425 -1.0123 H 0 0 0 0 0 0 0.3257 0.0385 1.9523 H 0 0 0 0 0 0 0.1243 -2.3409 1.2478 H 0 0 0 0 0 0 0.4005 -1.8533 -0.4048 H 0 0 0 0 0 0 2.2113 -1.5822 2.0121 H 0 0 0 0 0 0 2.4864 -2.6234 0.6498 H 0 0 0 0 0 0 2.4454 1.3372 1.2724 H 0 0 0 0 0 0 4.0155 1.9838 -0.3839 H 0 0 0 0 0 0 2.5593 2.5176 -1.1707 H 0 0 0 0 0 0 4.2689 0.8197 -2.4135 H 0 0 0 0 0 0 2.5343 0.6901 -2.6442 H 0 0 0 0 0 0 4.3139 -1.2298 -1.3141 H 0 0 0 0 0 0 2.7326 -1.7290 -2.8000 H 0 0 0 0 0 0 4.7707 -1.4597 1.0852 H 0 0 0 0 0 0 5.0044 0.2199 0.6479 H 0 0 0 0 0 0 4.1168 -0.1891 2.1056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 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 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 M END > ZINC03814361 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_12_8_3_1 > 8_R_2_7_9_31 > 11_R_16_12_10_36 > 12_S_2_11_13_37 > 15_R_19_16_14_21 > 16_S_15_11_17_42 > 19_S_20_15_18_47 > 47.8192 > 0.000110213 > 1 $$$$ ZINC00001727 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.9005 1.0617 -0.4007 C 0 0 0 0 0 0 -3.6956 0.3654 0.2554 C 0 0 1 0 0 0 -3.9436 -1.1335 0.5797 C 0 0 0 0 0 0 -2.5995 -1.8745 0.3848 C 0 0 0 0 0 0 -1.5958 -0.7405 0.1875 C 0 0 2 0 0 0 -2.3837 0.3372 -0.5778 C 0 0 2 0 0 0 -1.5477 1.6057 -0.6035 C 0 0 0 0 0 0 -0.2009 1.5921 -0.5109 C 0 0 0 0 0 0 0.5775 0.3513 -0.3578 C 0 0 0 0 0 0 1.9274 0.3731 -0.1583 C 0 0 0 0 0 0 2.7261 1.6806 -0.0856 C 0 0 0 0 0 0 3.9711 1.5786 0.8094 C 0 0 0 0 0 0 4.7603 0.3061 0.5324 C 0 0 0 0 0 0 5.9870 0.3264 0.5901 O 0 0 0 0 0 0 3.9954 -0.9117 0.2408 C 0 0 0 0 0 0 2.6751 -0.8905 -0.0485 C 0 0 0 0 0 0 1.9666 -2.2109 -0.2828 C 0 0 0 0 0 0 0.5450 -2.1362 0.2634 C 0 0 0 0 0 0 -0.2020 -0.9805 -0.4164 C 0 0 1 0 0 0 -2.6767 -0.0444 -2.0539 C 0 0 0 0 0 0 -3.4694 1.0529 1.4720 O 0 0 0 0 0 0 -5.2204 0.5524 -1.3096 H 0 0 0 0 0 0 -5.7617 1.0821 0.2673 H 0 0 0 0 0 0 -4.6622 2.0924 -0.6654 H 0 0 0 0 0 0 -4.3346 -1.2755 1.5878 H 0 0 0 0 0 0 -4.6810 -1.5593 -0.1020 H 0 0 0 0 0 0 -2.6341 -2.5190 -0.4938 H 0 0 0 0 0 0 -2.3449 -2.4962 1.2434 H 0 0 0 0 0 0 -1.3994 -0.3638 1.1950 H 0 0 0 0 0 0 -2.0815 2.5392 -0.7013 H 0 0 0 0 0 0 0.2822 2.5530 -0.5680 H 0 0 0 0 0 0 3.0099 1.9727 -1.0973 H 0 0 0 0 0 0 2.1335 2.4918 0.3305 H 0 0 0 0 0 0 4.6164 2.4463 0.6715 H 0 0 0 0 0 0 3.6753 1.5630 1.8584 H 0 0 0 0 0 0 4.5340 -1.8457 0.2937 H 0 0 0 0 0 0 1.9574 -2.4250 -1.3524 H 0 0 0 0 0 0 2.5033 -3.0278 0.2020 H 0 0 0 0 0 0 0.5694 -1.9851 1.3438 H 0 0 0 0 0 0 0.0262 -3.0794 0.0894 H 0 0 0 0 0 0 -0.2965 -1.2499 -1.4671 H 0 0 0 0 0 0 -3.2407 -0.9716 -2.1468 H 0 0 0 0 0 0 -3.2521 0.7350 -2.5532 H 0 0 0 0 0 0 -1.7654 -0.1559 -2.6393 H 0 0 0 0 0 0 -4.2193 0.9371 2.0336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 M END > ZINC00001727 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_21_6_3_1 > 5_S_6_19_4_29 > 6_S_2_5_7_20 > 19_S_9_5_18_41 > 30.5578 > 0.00012029 > 1 $$$$ ZINC03814414 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.9684 0.8015 1.5192 C 0 0 0 0 0 0 2.8155 0.5167 -0.0026 C 0 0 2 0 0 0 2.0661 1.6665 -0.6996 C 0 0 0 0 0 0 0.6024 1.7510 -0.2125 C 0 0 0 0 0 0 -0.1818 0.4069 -0.3326 C 0 0 1 0 0 0 0.6160 -0.8033 0.2350 C 0 0 2 0 0 0 2.0573 -0.7801 -0.3139 C 0 0 2 0 0 0 3.0297 -1.8964 0.0811 C 0 0 0 0 0 0 4.4223 -1.3090 -0.2275 C 0 0 0 0 0 0 4.1842 0.1644 -0.6195 C 0 0 2 0 0 0 5.2319 1.0079 -0.1877 O 0 0 0 0 0 0 -0.0794 -2.1246 -0.1371 C 0 0 0 0 0 0 -1.5795 -2.0676 0.0440 C 0 0 0 0 0 0 -2.2914 -0.9376 0.2118 C 0 0 0 0 0 0 -1.6551 0.4665 0.2140 C 0 0 2 0 0 0 -2.4867 1.4055 -0.7079 C 0 0 0 0 0 0 -4.0029 1.3630 -0.4564 C 0 0 0 0 0 0 -4.5303 -0.0687 -0.5775 C 0 0 1 0 0 0 -3.8028 -0.9960 0.4027 C 0 0 0 0 0 0 -5.9133 -0.0743 -0.2987 O 0 0 0 0 0 0 -1.6891 1.0086 1.6649 C 0 0 0 0 0 0 3.5433 0.0298 2.0291 H 0 0 0 0 0 0 3.4958 1.7417 1.6822 H 0 0 0 0 0 0 2.0166 0.8810 2.0397 H 0 0 0 0 0 0 2.5806 2.6113 -0.5189 H 0 0 0 0 0 0 2.0759 1.5207 -1.7803 H 0 0 0 0 0 0 0.6096 2.1024 0.8167 H 0 0 0 0 0 0 0.0989 2.5307 -0.7824 H 0 0 0 0 0 0 -0.2557 0.2143 -1.4045 H 0 0 0 0 0 0 0.6449 -0.7374 1.3217 H 0 0 0 0 0 0 1.9644 -0.8474 -1.4007 H 0 0 0 0 0 0 2.9403 -2.1233 1.1441 H 0 0 0 0 0 0 2.8396 -2.8177 -0.4701 H 0 0 0 0 0 0 5.0525 -1.3865 0.6597 H 0 0 0 0 0 0 4.9217 -1.8526 -1.0301 H 0 0 0 0 0 0 4.1189 0.2322 -1.7075 H 0 0 0 0 0 0 6.0288 0.7544 -0.6270 H 0 0 0 0 0 0 0.3184 -2.9365 0.4726 H 0 0 0 0 0 0 0.1153 -2.3861 -1.1778 H 0 0 0 0 0 0 -2.0856 -3.0219 0.0294 H 0 0 0 0 0 0 -2.3151 1.1374 -1.7511 H 0 0 0 0 0 0 -2.1499 2.4369 -0.6071 H 0 0 0 0 0 0 -4.2328 1.7675 0.5298 H 0 0 0 0 0 0 -4.5119 2.0076 -1.1739 H 0 0 0 0 0 0 -4.3810 -0.4247 -1.5986 H 0 0 0 0 0 0 -4.0370 -0.7146 1.4295 H 0 0 0 0 0 0 -4.1565 -2.0203 0.2817 H 0 0 0 0 0 0 -6.2556 -0.9415 -0.4548 H 0 0 0 0 0 0 -2.6869 0.9681 2.0987 H 0 0 0 0 0 0 -1.0381 0.4365 2.3250 H 0 0 0 0 0 0 -1.3841 2.0526 1.7218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 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 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 M END > ZINC03814414 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_15_6_4_29 > 6_R_7_5_12_30 > 7_S_2_6_8_31 > 10_S_11_2_9_36 > 15_R_14_5_16_21 > 18_S_20_19_17_45 > 33.2705 > 0.000109306 > 1 $$$$ ZINC03814417 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.7180 -0.6593 -1.9963 C 0 0 0 0 0 0 -1.7003 -0.4051 -0.4706 C 0 0 2 0 0 0 -2.5151 -1.5330 0.2289 C 0 0 0 0 0 0 -4.0360 -1.3755 0.1063 C 0 0 0 0 0 0 -4.4658 -0.0046 0.6098 C 0 0 0 0 0 0 -5.5281 0.1137 1.2145 O 0 0 0 0 0 0 -3.5883 1.1324 0.3148 C 0 0 0 0 0 0 -2.3527 0.9684 -0.2048 C 0 0 0 0 0 0 -1.5139 2.1814 -0.5786 C 0 0 0 0 0 0 -0.1199 2.1220 0.0484 C 0 0 0 0 0 0 0.6031 0.8240 -0.3418 C 0 0 2 0 0 0 -0.2397 -0.4125 0.1032 C 0 0 2 0 0 0 0.5255 -1.7566 -0.1093 C 0 0 0 0 0 0 1.9695 -1.7521 0.4488 C 0 0 0 0 0 0 2.7528 -0.5432 -0.0932 C 0 0 1 0 0 0 1.9939 0.7294 0.3142 C 0 0 1 0 0 0 3.0127 1.8684 0.1584 C 0 0 0 0 0 0 4.3334 1.2499 0.6639 C 0 0 0 0 0 0 4.0917 -0.2541 0.5799 C 0 0 0 0 0 0 4.8735 -1.1098 0.9864 O 0 0 0 0 0 0 3.0204 -0.6859 -1.6153 C 0 0 0 0 0 0 -2.7252 -0.5568 -2.4009 H 0 0 0 0 0 0 -1.0877 0.0413 -2.5420 H 0 0 0 0 0 0 -1.3798 -1.6633 -2.2501 H 0 0 0 0 0 0 -2.2719 -1.5591 1.2927 H 0 0 0 0 0 0 -2.2329 -2.5116 -0.1596 H 0 0 0 0 0 0 -4.3543 -1.4827 -0.9301 H 0 0 0 0 0 0 -4.5478 -2.1465 0.6826 H 0 0 0 0 0 0 -3.9912 2.1182 0.4901 H 0 0 0 0 0 0 -1.4304 2.2287 -1.6647 H 0 0 0 0 0 0 -2.0149 3.1007 -0.2724 H 0 0 0 0 0 0 0.4562 2.9885 -0.2775 H 0 0 0 0 0 0 -0.2027 2.1954 1.1339 H 0 0 0 0 0 0 0.7212 0.8253 -1.4241 H 0 0 0 0 0 0 -0.3447 -0.3122 1.1855 H 0 0 0 0 0 0 -0.0117 -2.5768 0.3655 H 0 0 0 0 0 0 0.5608 -2.0058 -1.1682 H 0 0 0 0 0 0 1.9426 -1.7242 1.5395 H 0 0 0 0 0 0 2.4771 -2.6813 0.1862 H 0 0 0 0 0 0 1.8014 0.6720 1.3898 H 0 0 0 0 0 0 2.7326 2.7485 0.7378 H 0 0 0 0 0 0 3.1033 2.1725 -0.8850 H 0 0 0 0 0 0 4.5275 1.5173 1.7025 H 0 0 0 0 0 0 5.1897 1.5461 0.0584 H 0 0 0 0 0 0 2.1080 -0.7277 -2.2068 H 0 0 0 0 0 0 3.6175 0.1358 -2.0122 H 0 0 0 0 0 0 3.5718 -1.6043 -1.8212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 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 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 M END > ZINC03814417 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_8_12_3_1 > 11_R_16_12_10_34 > 12_S_2_11_13_35 > 15_S_19_16_14_21 > 16_S_15_11_17_40 > 30.652 > 0.000151812 > 1 $$$$ ZINC03814413 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.0706 -0.7700 -1.4519 C 0 0 0 0 0 0 2.7837 -0.5402 0.0601 C 0 0 2 0 0 0 1.9798 -1.7191 0.6390 C 0 0 0 0 0 0 0.5529 -1.7709 0.0456 C 0 0 0 0 0 0 -0.2251 -0.4285 0.1877 C 0 0 1 0 0 0 0.6139 0.7861 -0.3179 C 0 0 2 0 0 0 2.0011 0.7487 0.3546 C 0 0 2 0 0 0 3.0054 1.8737 0.0827 C 0 0 0 0 0 0 4.3660 1.2698 0.4878 C 0 0 0 0 0 0 4.0933 -0.2151 0.8067 C 0 0 2 0 0 0 5.1746 -1.0472 0.4408 O 0 0 0 0 0 0 -0.1224 2.1034 -0.0220 C 0 0 0 0 0 0 -1.5171 2.1120 -0.6532 C 0 0 0 0 0 0 -2.3372 0.9152 -0.1986 C 0 0 0 0 0 0 -3.5576 1.0810 0.3501 C 0 0 0 0 0 0 -4.4543 -0.0512 0.8095 C 0 0 2 0 0 0 -4.0158 -1.3898 0.2069 C 0 0 0 0 0 0 -2.4976 -1.5653 0.3378 C 0 0 0 0 0 0 -1.6792 -0.4632 -0.3987 C 0 0 2 0 0 0 -1.6749 -0.7844 -1.9130 C 0 0 0 0 0 0 -5.7926 0.1943 0.4368 O 0 0 0 0 0 0 3.6715 0.0276 -1.8864 H 0 0 0 0 0 0 3.6279 -1.6953 -1.6000 H 0 0 0 0 0 0 2.1686 -0.8507 -2.0542 H 0 0 0 0 0 0 2.5034 -2.6572 0.4504 H 0 0 0 0 0 0 1.9110 -1.6265 1.7235 H 0 0 0 0 0 0 0.0124 -2.5753 0.5430 H 0 0 0 0 0 0 0.6132 -2.0644 -1.0007 H 0 0 0 0 0 0 -0.3398 -0.2728 1.2621 H 0 0 0 0 0 0 0.7467 0.7205 -1.3964 H 0 0 0 0 0 0 1.8146 0.7816 1.4308 H 0 0 0 0 0 0 3.0070 2.1388 -0.9752 H 0 0 0 0 0 0 2.7713 2.7758 0.6487 H 0 0 0 0 0 0 4.7964 1.7832 1.3481 H 0 0 0 0 0 0 5.0693 1.3750 -0.3397 H 0 0 0 0 0 0 3.9322 -0.3195 1.8817 H 0 0 0 0 0 0 5.9304 -0.8097 0.9552 H 0 0 0 0 0 0 0.4493 2.9495 -0.4041 H 0 0 0 0 0 0 -0.2088 2.2492 1.0556 H 0 0 0 0 0 0 -1.4352 2.0903 -1.7401 H 0 0 0 0 0 0 -2.0291 3.0425 -0.4054 H 0 0 0 0 0 0 -3.9492 2.0792 0.4751 H 0 0 0 0 0 0 -4.4001 -0.1021 1.8981 H 0 0 0 0 0 0 -4.3020 -1.4415 -0.8441 H 0 0 0 0 0 0 -4.5357 -2.2096 0.7038 H 0 0 0 0 0 0 -2.2220 -2.5556 -0.0254 H 0 0 0 0 0 0 -2.2532 -1.5613 1.4009 H 0 0 0 0 0 0 -1.0341 -0.1125 -2.4813 H 0 0 0 0 0 0 -1.3372 -1.7999 -2.1162 H 0 0 0 0 0 0 -2.6749 -0.6945 -2.3377 H 0 0 0 0 0 0 -6.1526 0.8647 0.9976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 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 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 21 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 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 M END > ZINC03814413 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_19_6_4_29 > 6_R_7_5_12_30 > 7_S_2_6_8_31 > 10_S_11_2_9_36 > 16_S_21_15_17_43 > 19_R_14_5_18_20 > 32.6389 > 0.000102959 > 1 $$$$ ZINC03814412 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.7130 0.6199 1.7326 C 0 0 0 0 0 0 -1.6503 0.3922 0.1968 C 0 0 2 0 0 0 -2.4773 1.5055 -0.5075 C 0 0 0 0 0 0 -3.9930 1.4166 -0.2418 C 0 0 0 0 0 0 -4.5503 0.0372 -0.6174 C 0 0 1 0 0 0 -3.7758 -1.0855 0.0868 C 0 0 0 0 0 0 -2.2675 -0.9823 -0.2169 C 0 0 2 0 0 0 -1.4752 -2.1753 0.3457 C 0 0 0 0 0 0 -0.0195 -2.1341 -0.1356 C 0 0 0 0 0 0 0.6644 -0.8010 0.2215 C 0 0 2 0 0 0 -0.1658 0.4129 -0.3094 C 0 0 2 0 0 0 0.5774 1.7642 -0.0877 C 0 0 0 0 0 0 2.0390 1.7500 -0.5928 C 0 0 0 0 0 0 2.8277 0.5718 0.0076 C 0 0 1 0 0 0 2.0889 -0.7232 -0.3635 C 0 0 1 0 0 0 3.0956 -1.8367 -0.0557 C 0 0 0 0 0 0 4.4668 -1.1999 -0.3623 C 0 0 0 0 0 0 4.1861 0.2870 -0.6646 C 0 0 2 0 0 0 5.2273 1.1295 -0.2153 O 0 0 0 0 0 0 3.0179 0.7713 1.5391 C 0 0 0 0 0 0 -5.9090 -0.0385 -0.2478 O 0 0 0 0 0 0 -1.3682 1.6163 2.0054 H 0 0 0 0 0 0 -2.7231 0.5327 2.1276 H 0 0 0 0 0 0 -1.1076 -0.0901 2.2918 H 0 0 0 0 0 0 -2.1360 2.4920 -0.1945 H 0 0 0 0 0 0 -2.3103 1.4576 -1.5845 H 0 0 0 0 0 0 -4.1994 1.6291 0.8075 H 0 0 0 0 0 0 -4.5049 2.1938 -0.8100 H 0 0 0 0 0 0 -4.4791 -0.1012 -1.6978 H 0 0 0 0 0 0 -3.9562 -1.0588 1.1613 H 0 0 0 0 0 0 -4.1558 -2.0492 -0.2542 H 0 0 0 0 0 0 -2.1852 -1.0565 -1.3030 H 0 0 0 0 0 0 -1.5143 -2.1856 1.4350 H 0 0 0 0 0 0 -1.9315 -3.1109 0.0202 H 0 0 0 0 0 0 0.0081 -2.2857 -1.2154 H 0 0 0 0 0 0 0.5285 -2.9677 0.3049 H 0 0 0 0 0 0 0.7360 -0.7554 1.3062 H 0 0 0 0 0 0 -0.2124 0.2901 -1.3930 H 0 0 0 0 0 0 0.0574 2.5704 -0.6030 H 0 0 0 0 0 0 0.5680 2.0360 0.9660 H 0 0 0 0 0 0 2.5329 2.6921 -0.3513 H 0 0 0 0 0 0 2.0387 1.6819 -1.6812 H 0 0 0 0 0 0 1.9688 -0.7340 -1.4496 H 0 0 0 0 0 0 3.0374 -2.1268 0.9941 H 0 0 0 0 0 0 2.9132 -2.7291 -0.6551 H 0 0 0 0 0 0 4.9589 -1.6856 -1.2054 H 0 0 0 0 0 0 5.1197 -1.3119 0.5046 H 0 0 0 0 0 0 4.0887 0.4132 -1.7449 H 0 0 0 0 0 0 6.0183 0.9139 -0.6844 H 0 0 0 0 0 0 3.5498 1.7013 1.7414 H 0 0 0 0 0 0 2.0795 0.8248 2.0864 H 0 0 0 0 0 0 3.6040 -0.0269 1.9921 H 0 0 0 0 0 0 -6.3968 0.6091 -0.7339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 21 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 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 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 41 1 0 0 0 13 42 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 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 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 M END > ZINC03814412 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_11_7_3_1 > 5_S_21_6_4_29 > 7_S_2_6_8_32 > 10_R_15_11_9_37 > 11_S_2_10_12_38 > 14_S_18_15_13_20 > 15_S_14_10_16_43 > 18_S_19_14_17_48 > 38.4297 > 0.000101761 > 1 $$$$ ZINC03814411 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.6789 -0.6333 -1.9233 C 0 0 0 0 0 0 -1.6974 -0.4066 -0.3862 C 0 0 2 0 0 0 -2.5545 -1.5209 0.2777 C 0 0 0 0 0 0 -4.0536 -1.4510 -0.0783 C 0 0 0 0 0 0 -4.6662 -0.0755 0.2272 C 0 0 2 0 0 0 -3.8349 1.0642 -0.3855 C 0 0 0 0 0 0 -2.3426 0.9628 -0.0030 C 0 0 2 0 0 0 -1.5271 2.1616 -0.5188 C 0 0 0 0 0 0 -0.0996 2.1264 0.0403 C 0 0 0 0 0 0 0.6097 0.7989 -0.2854 C 0 0 2 0 0 0 -0.2410 -0.4212 0.1966 C 0 0 2 0 0 0 0.5208 -1.7676 0.0103 C 0 0 0 0 0 0 1.9534 -1.7474 0.5922 C 0 0 0 0 0 0 2.7665 -0.5628 0.0389 C 0 0 1 0 0 0 2.0013 0.7266 0.3747 C 0 0 1 0 0 0 3.0165 1.8471 0.1260 C 0 0 0 0 0 0 4.3728 1.2168 0.5038 C 0 0 0 0 0 0 4.0851 -0.2730 0.7842 C 0 0 2 0 0 0 5.1545 -1.1070 0.3879 O 0 0 0 0 0 0 3.0394 -0.7552 -1.4808 C 0 0 0 0 0 0 -4.7495 0.1044 1.6270 O 0 0 0 0 0 0 -1.0432 0.0769 -2.4475 H 0 0 0 0 0 0 -1.3198 -1.6298 -2.1769 H 0 0 0 0 0 0 -2.6660 -0.5443 -2.3717 H 0 0 0 0 0 0 -2.1859 -2.5072 -0.0018 H 0 0 0 0 0 0 -2.4530 -1.4580 1.3622 H 0 0 0 0 0 0 -4.1881 -1.6759 -1.1362 H 0 0 0 0 0 0 -4.5958 -2.2332 0.4536 H 0 0 0 0 0 0 -5.6816 -0.0332 -0.1703 H 0 0 0 0 0 0 -4.2384 2.0217 -0.0534 H 0 0 0 0 0 0 -3.9462 1.0602 -1.4692 H 0 0 0 0 0 0 -2.3176 1.0338 1.0864 H 0 0 0 0 0 0 -2.0054 3.0928 -0.2128 H 0 0 0 0 0 0 -1.5073 2.1760 -1.6084 H 0 0 0 0 0 0 -0.1330 2.2713 1.1211 H 0 0 0 0 0 0 0.4666 2.9657 -0.3643 H 0 0 0 0 0 0 0.7391 0.7580 -1.3648 H 0 0 0 0 0 0 -0.3466 -0.3020 1.2766 H 0 0 0 0 0 0 -0.0208 -2.5779 0.4959 H 0 0 0 0 0 0 0.5683 -2.0361 -1.0432 H 0 0 0 0 0 0 1.8941 -1.6828 1.6793 H 0 0 0 0 0 0 2.4647 -2.6860 0.3747 H 0 0 0 0 0 0 1.8226 0.7322 1.4528 H 0 0 0 0 0 0 3.0132 2.1414 -0.9242 H 0 0 0 0 0 0 2.7965 2.7356 0.7184 H 0 0 0 0 0 0 5.0712 1.3367 -0.3259 H 0 0 0 0 0 0 4.8153 1.7015 1.3746 H 0 0 0 0 0 0 3.9303 -0.4047 1.8571 H 0 0 0 0 0 0 5.9151 -0.8935 0.9058 H 0 0 0 0 0 0 2.1318 -0.8121 -2.0773 H 0 0 0 0 0 0 3.6440 0.0484 -1.8988 H 0 0 0 0 0 0 3.5871 -1.6812 -1.6576 H 0 0 0 0 0 0 -5.2781 -0.5872 1.9948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 21 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 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 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 41 1 0 0 0 13 42 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 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 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 M END > ZINC03814411 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_11_7_3_1 > 5_R_21_6_4_29 > 7_S_2_6_8_32 > 10_R_15_11_9_37 > 11_S_2_10_12_38 > 14_S_18_15_13_20 > 15_S_14_10_16_43 > 18_S_19_14_17_48 > 39.3837 > 9.68381e-05 > 1 $$$$ ZINC03814410 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.8008 -0.6113 -1.7455 C 0 0 0 0 0 0 2.8668 -0.5505 -0.1919 C 0 0 2 0 0 0 2.2330 -1.8170 0.4137 C 0 0 0 0 0 0 0.7016 -1.8557 0.1850 C 0 0 0 0 0 0 -0.0198 -0.5639 0.6654 C 0 0 2 0 0 0 -1.5409 -0.5578 0.4545 C 0 0 0 0 0 0 -2.2821 -1.7624 0.5393 C 0 0 0 0 0 0 -3.6770 -1.7700 0.3536 C 0 0 0 0 0 0 -4.3498 -0.5682 0.0886 C 0 0 0 0 0 0 -3.6391 0.6418 0.0426 C 0 0 0 0 0 0 -2.2376 0.6614 0.2213 C 0 0 0 0 0 0 -1.5107 2.0007 0.1502 C 0 0 0 0 0 0 -0.0533 1.9556 0.6233 C 0 0 0 0 0 0 0.6537 0.7080 0.0834 C 0 0 1 0 0 0 2.1569 0.6700 0.4171 C 0 0 2 0 0 0 3.0526 1.8556 0.0433 C 0 0 0 0 0 0 4.4785 1.2662 0.0562 C 0 0 0 0 0 0 4.3087 -0.2532 0.2676 C 0 0 2 0 0 0 5.2877 -1.0019 -0.4222 O 0 0 0 0 0 0 -4.3503 1.7906 -0.1479 O 0 0 0 0 0 0 -5.6909 -0.5565 -0.1556 O 0 0 0 0 0 0 3.3405 -1.4823 -2.1183 H 0 0 0 0 0 0 1.7872 -0.6896 -2.1319 H 0 0 0 0 0 0 3.2548 0.2596 -2.2162 H 0 0 0 0 0 0 2.7020 -2.7078 -0.0062 H 0 0 0 0 0 0 2.4309 -1.8523 1.4857 H 0 0 0 0 0 0 0.3232 -2.7275 0.7158 H 0 0 0 0 0 0 0.4820 -2.0271 -0.8687 H 0 0 0 0 0 0 0.1034 -0.5290 1.7491 H 0 0 0 0 0 0 -1.8002 -2.7045 0.7450 H 0 0 0 0 0 0 -4.2262 -2.6987 0.4014 H 0 0 0 0 0 0 -1.5462 2.3314 -0.8884 H 0 0 0 0 0 0 -2.0577 2.7463 0.7284 H 0 0 0 0 0 0 -0.0253 1.9415 1.7136 H 0 0 0 0 0 0 0.4553 2.8679 0.3118 H 0 0 0 0 0 0 0.5266 0.7168 -0.9989 H 0 0 0 0 0 0 2.2239 0.5872 1.5047 H 0 0 0 0 0 0 2.9447 2.6855 0.7423 H 0 0 0 0 0 0 2.8032 2.2272 -0.9514 H 0 0 0 0 0 0 5.0909 1.7059 0.8440 H 0 0 0 0 0 0 4.9677 1.4818 -0.8949 H 0 0 0 0 0 0 4.4017 -0.4722 1.3334 H 0 0 0 0 0 0 6.1391 -0.7859 -0.0745 H 0 0 0 0 0 0 -5.1970 1.7061 0.2658 H 0 0 0 0 0 0 -5.8860 0.0632 -0.8435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 M END > ZINC03814410 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_29 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_S_19_2_17_42 > 18.4049 > 0.000131953 > 1 $$$$ ZINC03814409 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.0505 -0.6602 -1.4327 C 0 0 0 0 0 0 2.6533 -0.5528 0.0681 C 0 0 2 0 0 0 1.8105 -1.7712 0.4856 C 0 0 0 0 0 0 0.4256 -1.7665 -0.2037 C 0 0 0 0 0 0 -0.3629 -0.4383 0.0014 C 0 0 1 0 0 0 0.5173 0.8092 -0.3545 C 0 0 2 0 0 0 1.8506 0.7115 0.4124 C 0 0 2 0 0 0 2.8715 1.8495 0.3069 C 0 0 0 0 0 0 4.1993 1.2067 0.7579 C 0 0 0 0 0 0 3.9047 -0.2978 0.9327 C 0 0 2 0 0 0 5.0100 -1.1032 0.5792 O 0 0 0 0 0 0 -0.2190 2.1310 -0.0517 C 0 0 0 0 0 0 -1.6033 2.1863 -0.7123 C 0 0 0 0 0 0 -2.4033 0.9649 -0.2981 C 0 0 0 0 0 0 -3.5067 1.1005 0.4687 C 0 0 0 0 0 0 -4.1611 -0.0571 1.0850 C 0 0 0 0 0 0 -5.2675 0.0012 1.6147 O 0 0 0 0 0 0 -3.3859 -1.3678 1.0906 C 0 0 0 0 0 0 -2.7055 -1.5605 -0.2678 C 0 0 0 0 0 0 -1.7697 -0.3857 -0.6903 C 0 0 2 0 0 0 -1.6452 -0.4870 -2.2317 C 0 0 0 0 0 0 2.1954 -0.7004 -2.1035 H 0 0 0 0 0 0 3.6716 0.1728 -1.7586 H 0 0 0 0 0 0 3.6278 -1.5675 -1.6123 H 0 0 0 0 0 0 1.6686 -1.7715 1.5669 H 0 0 0 0 0 0 2.3462 -2.6928 0.2539 H 0 0 0 0 0 0 0.5478 -1.9734 -1.2656 H 0 0 0 0 0 0 -0.1315 -2.6099 0.1991 H 0 0 0 0 0 0 -0.5534 -0.3783 1.0745 H 0 0 0 0 0 0 0.7402 0.8103 -1.4191 H 0 0 0 0 0 0 1.5858 0.6574 1.4712 H 0 0 0 0 0 0 2.9499 2.2008 -0.7226 H 0 0 0 0 0 0 2.5965 2.7033 0.9268 H 0 0 0 0 0 0 4.9607 1.3756 -0.0051 H 0 0 0 0 0 0 4.5662 1.6451 1.6865 H 0 0 0 0 0 0 3.6656 -0.4893 1.9809 H 0 0 0 0 0 0 5.7258 -0.9141 1.1660 H 0 0 0 0 0 0 -0.3330 2.2463 1.0272 H 0 0 0 0 0 0 0.3762 2.9800 -0.3893 H 0 0 0 0 0 0 -2.1177 3.1010 -0.4148 H 0 0 0 0 0 0 -1.5146 2.2301 -1.7973 H 0 0 0 0 0 0 -3.8849 2.0758 0.7343 H 0 0 0 0 0 0 -2.6502 -1.3434 1.8939 H 0 0 0 0 0 0 -4.0704 -2.1904 1.2982 H 0 0 0 0 0 0 -2.2020 -2.5237 -0.3014 H 0 0 0 0 0 0 -3.5074 -1.6581 -1.0025 H 0 0 0 0 0 0 -1.3084 -1.4762 -2.5415 H 0 0 0 0 0 0 -2.6080 -0.3149 -2.7145 H 0 0 0 0 0 0 -0.9505 0.2302 -2.6632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 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 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 M END > ZINC03814409 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_20_6_4_29 > 6_R_7_5_12_30 > 7_S_2_6_8_31 > 10_S_11_2_9_36 > 20_R_14_5_19_21 > 33.1961 > 8.898e-05 > 1 $$$$ ZINC03814422 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.9949 0.5856 2.0300 C 0 0 0 0 0 0 -1.9438 0.4026 0.4949 C 0 0 2 0 0 0 -2.7268 1.5735 -0.1695 C 0 0 0 0 0 0 -4.2521 1.4314 -0.0912 C 0 0 0 0 0 0 -4.6866 0.0919 -0.6696 C 0 0 0 0 0 0 -5.7343 0.0173 -1.3060 O 0 0 0 0 0 0 -3.8315 -1.0698 -0.4071 C 0 0 0 0 0 0 -2.6072 -0.9474 0.1493 C 0 0 0 0 0 0 -1.7928 -2.1876 0.4850 C 0 0 0 0 0 0 -0.3843 -2.1172 -0.1071 C 0 0 0 0 0 0 0.3474 -0.8491 0.3597 C 0 0 2 0 0 0 -0.4695 0.4165 -0.0431 C 0 0 2 0 0 0 0.3092 1.7318 0.2599 C 0 0 0 0 0 0 1.7515 1.7290 -0.2967 C 0 0 0 0 0 0 2.5435 0.4932 0.1841 C 0 0 1 0 0 0 1.7617 -0.7574 -0.2524 C 0 0 1 0 0 0 2.7454 -1.9104 -0.0356 C 0 0 0 0 0 0 4.1330 -1.2949 -0.3096 C 0 0 0 0 0 0 3.9215 0.2282 -0.4994 C 0 0 1 0 0 0 4.0032 0.6186 -1.9901 C 0 0 0 0 0 0 4.9654 0.9452 0.1272 O 0 0 0 0 0 0 2.7374 0.5732 1.7298 C 0 0 0 0 0 0 -1.6478 1.5713 2.3382 H 0 0 0 0 0 0 -3.0127 0.4796 2.4062 H 0 0 0 0 0 0 -1.3870 -0.1488 2.5564 H 0 0 0 0 0 0 -2.4421 2.5284 0.2722 H 0 0 0 0 0 0 -2.4567 1.6466 -1.2245 H 0 0 0 0 0 0 -4.5942 1.4935 0.9414 H 0 0 0 0 0 0 -4.7398 2.2358 -0.6418 H 0 0 0 0 0 0 -4.2422 -2.0408 -0.6383 H 0 0 0 0 0 0 -2.2978 -3.0850 0.1252 H 0 0 0 0 0 0 -1.7345 -2.2860 1.5693 H 0 0 0 0 0 0 -0.4428 -2.1382 -1.1964 H 0 0 0 0 0 0 0.1730 -3.0061 0.1898 H 0 0 0 0 0 0 0.4348 -0.9042 1.4433 H 0 0 0 0 0 0 -0.5467 0.3720 -1.1313 H 0 0 0 0 0 0 -0.2100 2.5861 -0.1726 H 0 0 0 0 0 0 0.3372 1.9225 1.3308 H 0 0 0 0 0 0 2.2733 2.6426 -0.0091 H 0 0 0 0 0 0 1.6876 1.7461 -1.3841 H 0 0 0 0 0 0 1.6087 -0.6990 -1.3308 H 0 0 0 0 0 0 2.6889 -2.2729 0.9914 H 0 0 0 0 0 0 2.5351 -2.7537 -0.6939 H 0 0 0 0 0 0 4.7840 -1.5011 0.5415 H 0 0 0 0 0 0 4.6034 -1.7520 -1.1809 H 0 0 0 0 0 0 3.2374 0.1285 -2.5898 H 0 0 0 0 0 0 3.8911 1.6946 -2.1276 H 0 0 0 0 0 0 4.9659 0.3426 -2.4209 H 0 0 0 0 0 0 5.7886 0.6818 -0.2528 H 0 0 0 0 0 0 3.3322 -0.2530 2.1167 H 0 0 0 0 0 0 3.2620 1.4888 2.0044 H 0 0 0 0 0 0 1.8055 0.5760 2.2894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 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 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 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 16 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 19 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 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 M END > ZINC03814422 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_8_12_3_1 > 11_R_16_12_10_35 > 12_S_2_11_13_36 > 15_S_19_16_14_22 > 16_S_15_11_17_41 > 19_S_21_15_18_20 > 25.635 > 0.000106156 > 1 $$$$ ZINC03814421 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.6880 0.4708 -2.2025 C 0 0 0 0 0 0 1.7749 0.3122 -0.6615 C 0 0 2 0 0 0 2.7252 1.4512 -0.1625 C 0 0 0 0 0 0 3.4009 1.1767 1.1838 C 0 0 0 0 0 0 4.1596 -0.1396 1.1108 C 0 0 0 0 0 0 5.2640 -0.2415 1.6378 O 0 0 0 0 0 0 3.4875 -1.2532 0.4388 C 0 0 0 0 0 0 2.3886 -1.0640 -0.3232 C 0 0 0 0 0 0 1.5799 -2.2582 -0.7937 C 0 0 0 0 0 0 0.2047 -2.2283 -0.1176 C 0 0 0 0 0 0 -0.5330 -0.8986 -0.3735 C 0 0 2 0 0 0 0.3485 0.3453 0.0075 C 0 0 2 0 0 0 -0.4841 1.6526 -0.1332 C 0 0 0 0 0 0 -0.0929 2.6464 -0.7413 O 0 0 0 0 0 0 -1.8653 1.6567 0.5344 C 0 0 0 0 0 0 -2.6844 0.4280 0.0936 C 0 0 1 0 0 0 -1.8670 -0.8386 0.4023 C 0 0 1 0 0 0 -2.8772 -1.9835 0.2734 C 0 0 0 0 0 0 -4.2094 -1.3624 0.7423 C 0 0 0 0 0 0 -3.9246 0.1384 0.9593 C 0 0 2 0 0 0 -5.0333 0.9483 0.6340 O 0 0 0 0 0 0 -3.0886 0.5609 -1.4060 C 0 0 0 0 0 0 0.9731 -0.2044 -2.6682 H 0 0 0 0 0 0 1.3940 1.4808 -2.4888 H 0 0 0 0 0 0 2.6539 0.2806 -2.6721 H 0 0 0 0 0 0 2.2362 2.4213 -0.1215 H 0 0 0 0 0 0 3.5266 1.5908 -0.8909 H 0 0 0 0 0 0 2.6637 1.1195 1.9840 H 0 0 0 0 0 0 4.0947 1.9792 1.4352 H 0 0 0 0 0 0 3.8503 -2.2458 0.6582 H 0 0 0 0 0 0 2.0913 -3.1895 -0.5466 H 0 0 0 0 0 0 1.4823 -2.2486 -1.8789 H 0 0 0 0 0 0 0.3289 -2.3804 0.9557 H 0 0 0 0 0 0 -0.3914 -3.0669 -0.4793 H 0 0 0 0 0 0 -0.7536 -0.8678 -1.4393 H 0 0 0 0 0 0 0.5293 0.2716 1.0799 H 0 0 0 0 0 0 -1.7226 1.6582 1.6144 H 0 0 0 0 0 0 -2.3932 2.5765 0.2816 H 0 0 0 0 0 0 -1.5979 -0.8096 1.4615 H 0 0 0 0 0 0 -2.5938 -2.8484 0.8740 H 0 0 0 0 0 0 -2.9561 -2.3143 -0.7631 H 0 0 0 0 0 0 -4.5745 -1.8296 1.6575 H 0 0 0 0 0 0 -4.9697 -1.5141 -0.0256 H 0 0 0 0 0 0 -3.6801 0.3027 2.0110 H 0 0 0 0 0 0 -5.7525 0.7331 1.2082 H 0 0 0 0 0 0 -3.7020 1.4494 -1.5600 H 0 0 0 0 0 0 -2.2356 0.6628 -2.0751 H 0 0 0 0 0 0 -3.6754 -0.2858 -1.7594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 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 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 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 17 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 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 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 M END > ZINC03814421 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_8_12_3_1 > 11_S_12_17_10_35 > 12_S_13_2_11_36 > 16_S_20_17_15_22 > 17_S_16_11_18_39 > 20_S_21_16_19_44 > 31.6215 > 0.000132303 > 1 $$$$ ZINC03814419 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.0422 -0.1227 2.1340 C 0 0 0 0 0 0 -2.2285 -0.3153 0.5954 C 0 0 2 0 0 0 -1.5577 -1.6525 0.1839 C 0 0 0 0 0 0 -0.0161 -1.6002 0.3311 C 0 0 0 0 0 0 0.6086 -0.4010 -0.4333 C 0 0 1 0 0 0 -0.0600 0.9327 -0.0041 C 0 0 2 0 0 0 -1.5790 0.8144 -0.2331 C 0 0 2 0 0 0 -2.4770 2.0297 0.0185 C 0 0 0 0 0 0 -3.8839 1.4344 0.2509 C 0 0 0 0 0 0 -3.7371 -0.1109 0.2213 C 0 0 1 0 0 0 -4.1304 -0.6423 -1.1042 C 0 0 0 0 0 0 -4.4814 -1.0887 -2.1852 C 0 0 0 0 0 0 -4.5904 -0.6805 1.1898 O 0 0 0 0 0 0 0.5921 2.0961 -0.7571 C 0 0 0 0 0 0 2.0737 2.2110 -0.3675 C 0 0 0 0 0 0 2.7943 0.8688 -0.3084 C 0 0 0 0 0 0 2.1387 -0.3189 -0.3603 C 0 0 0 0 0 0 2.8852 -1.6536 -0.3633 C 0 0 0 0 0 0 4.3989 -1.5435 -0.6205 C 0 0 0 0 0 0 4.9900 -0.3329 0.0841 C 0 0 0 0 0 0 5.9763 -0.4198 0.8105 O 0 0 0 0 0 0 4.3121 1.0020 -0.2051 C 0 0 0 0 0 0 -2.5092 -0.9393 2.6849 H 0 0 0 0 0 0 -1.0034 -0.1019 2.4523 H 0 0 0 0 0 0 -2.4978 0.7962 2.4997 H 0 0 0 0 0 0 -1.7771 -1.8942 -0.8555 H 0 0 0 0 0 0 -1.9666 -2.4729 0.7747 H 0 0 0 0 0 0 0.3813 -2.5421 -0.0459 H 0 0 0 0 0 0 0.2690 -1.5615 1.3821 H 0 0 0 0 0 0 0.3927 -0.5613 -1.4909 H 0 0 0 0 0 0 0.1282 1.1065 1.0549 H 0 0 0 0 0 0 -1.6978 0.5756 -1.2919 H 0 0 0 0 0 0 -2.4608 2.7239 -0.8220 H 0 0 0 0 0 0 -2.1479 2.5756 0.9034 H 0 0 0 0 0 0 -4.6036 1.8048 -0.4813 H 0 0 0 0 0 0 -4.2492 1.7679 1.2235 H 0 0 0 0 0 0 -4.7866 -1.4723 -3.1326 H 0 0 0 0 0 0 -5.0905 -1.3612 0.7665 H 0 0 0 0 0 0 0.4989 1.9392 -1.8326 H 0 0 0 0 0 0 0.0863 3.0363 -0.5357 H 0 0 0 0 0 0 2.1616 2.6802 0.6133 H 0 0 0 0 0 0 2.5829 2.8673 -1.0744 H 0 0 0 0 0 0 2.7193 -2.1439 0.5967 H 0 0 0 0 0 0 2.4526 -2.2981 -1.1287 H 0 0 0 0 0 0 4.5875 -1.4281 -1.6876 H 0 0 0 0 0 0 4.9146 -2.4486 -0.2993 H 0 0 0 0 0 0 4.7105 1.4170 -1.1304 H 0 0 0 0 0 0 4.5583 1.6941 0.6001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 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 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 17 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 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 13 1 0 0 0 11 12 3 0 0 0 12 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 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 M END > ZINC03814419 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_17_6_4_30 > 6_R_7_5_14_31 > 7_S_2_6_8_32 > 10_R_13_2_11_9 > 28.7881 > 9.50194e-05 > 1 $$$$ ZINC03814366 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.8737 0.8175 1.8831 C 0 0 0 0 0 0 -1.7905 0.3879 0.3980 C 0 0 2 0 0 0 -2.5993 1.4049 -0.4606 C 0 0 0 0 0 0 -4.1204 1.2392 -0.3577 C 0 0 0 0 0 0 -4.5136 -0.1904 -0.7040 C 0 0 0 0 0 0 -5.5423 -0.4005 -1.3411 O 0 0 0 0 0 0 -3.6392 -1.2663 -0.2266 C 0 0 0 0 0 0 -2.4237 -1.0148 0.3051 C 0 0 0 0 0 0 -1.5923 -2.1432 0.8930 C 0 0 0 0 0 0 -0.1902 -2.1810 0.2873 C 0 0 0 0 0 0 0.5422 -0.8349 0.4426 C 0 0 2 0 0 0 -0.3140 0.3268 -0.1539 C 0 0 2 0 0 0 0.4660 1.6869 -0.2361 C 0 0 2 0 0 0 1.8918 1.5437 -0.8292 C 0 0 0 0 0 0 2.7144 0.4090 -0.1799 C 0 0 1 0 0 0 1.8992 -0.8850 -0.2931 C 0 0 1 0 0 0 2.9049 -1.9958 0.0292 C 0 0 0 0 0 0 4.2391 -1.4659 -0.5370 C 0 0 0 0 0 0 3.9603 -0.0149 -0.9840 C 0 0 2 0 0 0 5.0704 0.8359 -0.7870 O 0 0 0 0 0 0 3.1329 0.7593 1.2787 C 0 0 0 0 0 0 0.5536 2.3505 1.0076 O 0 0 0 0 0 0 -1.6731 1.8790 2.0200 H 0 0 0 0 0 0 -2.8677 0.6397 2.2941 H 0 0 0 0 0 0 -1.1652 0.2757 2.5082 H 0 0 0 0 0 0 -2.3298 1.2996 -1.5127 H 0 0 0 0 0 0 -2.3331 2.4275 -0.1911 H 0 0 0 0 0 0 -4.6281 1.9272 -1.0337 H 0 0 0 0 0 0 -4.4654 1.4629 0.6514 H 0 0 0 0 0 0 -4.0309 -2.2711 -0.2692 H 0 0 0 0 0 0 -2.0863 -3.1030 0.7365 H 0 0 0 0 0 0 -1.5263 -2.0081 1.9730 H 0 0 0 0 0 0 -0.2642 -2.4464 -0.7682 H 0 0 0 0 0 0 0.3825 -2.9767 0.7648 H 0 0 0 0 0 0 0.7063 -0.6546 1.5041 H 0 0 0 0 0 0 -0.4352 0.0431 -1.2010 H 0 0 0 0 0 0 -0.0805 2.3637 -0.8935 H 0 0 0 0 0 0 2.4391 2.4854 -0.7746 H 0 0 0 0 0 0 1.7885 1.3350 -1.8948 H 0 0 0 0 0 0 1.6561 -1.0250 -1.3494 H 0 0 0 0 0 0 2.6201 -2.9493 -0.4164 H 0 0 0 0 0 0 2.9795 -2.1440 1.1073 H 0 0 0 0 0 0 5.0045 -1.5043 0.2395 H 0 0 0 0 0 0 4.5925 -2.0720 -1.3719 H 0 0 0 0 0 0 3.7240 -0.0191 -2.0501 H 0 0 0 0 0 0 5.7997 0.5091 -1.2911 H 0 0 0 0 0 0 3.8158 0.0261 1.7052 H 0 0 0 0 0 0 3.6499 1.7183 1.3112 H 0 0 0 0 0 0 2.2914 0.8274 1.9640 H 0 0 0 0 0 0 1.1561 3.0741 0.9257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 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 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 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 16 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 22 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 M END > ZINC03814366 > 3 > CORINA 3.44 0027 09.01.2008 > 0.99 > 2_R_8_12_3_1 > 11_S_12_16_10_35 > 12_S_13_2_11_36 > 13_S_22_12_14_37 > 15_S_19_16_14_21 > 16_S_15_11_17_40 > 19_S_20_15_18_45 > 41.3696 > 8.30152e-05 > 1 $$$$ ZINC03814415 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.3957 0.0154 -2.0758 C 0 0 0 0 0 0 -2.3080 0.2872 -0.5409 C 0 0 2 0 0 0 -1.5776 1.6344 -0.3138 C 0 0 0 0 0 0 -0.0970 1.5681 -0.7559 C 0 0 0 0 0 0 0.6851 0.3937 -0.1048 C 0 0 1 0 0 0 -0.0627 -0.9585 -0.2805 C 0 0 2 0 0 0 -1.5162 -0.8010 0.2113 C 0 0 2 0 0 0 -2.4459 -2.0198 0.1986 C 0 0 0 0 0 0 -3.8729 -1.4284 0.1843 C 0 0 0 0 0 0 -3.7253 0.1141 0.1061 C 0 0 1 0 0 0 -3.8779 0.7156 1.4511 C 0 0 0 0 0 0 -4.0316 1.2192 2.5529 C 0 0 0 0 0 0 -4.7374 0.6399 -0.7245 O 0 0 0 0 0 0 0.6834 -2.0688 0.4759 C 0 0 0 0 0 0 2.1098 -2.2223 -0.0585 C 0 0 0 0 0 0 2.8808 -0.9140 -0.0003 C 0 0 0 0 0 0 4.1277 -0.8709 0.5148 C 0 0 0 0 0 0 4.9368 0.3517 0.4718 C 0 0 0 0 0 0 5.9885 0.4789 1.0931 O 0 0 0 0 0 0 4.4476 1.4834 -0.4239 C 0 0 0 0 0 0 2.9236 1.6235 -0.3242 C 0 0 0 0 0 0 2.1573 0.3036 -0.5995 C 0 0 2 0 0 0 -1.4279 -0.0462 -2.5663 H 0 0 0 0 0 0 -2.9195 -0.9109 -2.3069 H 0 0 0 0 0 0 -2.9419 0.8136 -2.5788 H 0 0 0 0 0 0 -1.5914 1.9139 0.7393 H 0 0 0 0 0 0 -2.0955 2.4345 -0.8439 H 0 0 0 0 0 0 0.3669 2.5184 -0.4934 H 0 0 0 0 0 0 -0.0284 1.5028 -1.8413 H 0 0 0 0 0 0 0.7193 0.5989 0.9669 H 0 0 0 0 0 0 -0.0672 -1.2337 -1.3347 H 0 0 0 0 0 0 -1.4384 -0.5001 1.2581 H 0 0 0 0 0 0 -2.2797 -2.6619 1.0638 H 0 0 0 0 0 0 -2.2798 -2.6217 -0.6955 H 0 0 0 0 0 0 -4.4531 -1.7551 1.0490 H 0 0 0 0 0 0 -4.4014 -1.8093 -0.6910 H 0 0 0 0 0 0 -4.1622 1.6531 3.5185 H 0 0 0 0 0 0 -5.1627 1.3381 -0.2509 H 0 0 0 0 0 0 0.7084 -1.8472 1.5439 H 0 0 0 0 0 0 0.1587 -3.0186 0.3689 H 0 0 0 0 0 0 2.6335 -3.0011 0.4976 H 0 0 0 0 0 0 2.0778 -2.5524 -1.0977 H 0 0 0 0 0 0 4.5920 -1.7537 0.9273 H 0 0 0 0 0 0 4.7447 1.2659 -1.4496 H 0 0 0 0 0 0 4.9389 2.4124 -0.1338 H 0 0 0 0 0 0 2.5968 2.3991 -1.0167 H 0 0 0 0 0 0 2.6794 1.9866 0.6756 H 0 0 0 0 0 0 2.1446 0.1369 -1.6780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 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 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 22 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 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 13 1 0 0 0 11 12 3 0 0 0 12 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 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 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 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 M END > ZINC03814415 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_22_6_4_30 > 6_R_7_5_14_31 > 7_S_2_6_8_32 > 10_R_13_2_11_9 > 22_R_16_5_21_48 > 28.5162 > 0.000126404 > 1 $$$$ ZINC03814394 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.8284 2.0986 -2.0946 C 0 0 0 0 0 0 -2.3169 0.6858 -1.7391 C 0 0 0 0 0 0 -2.2247 0.3243 -0.2059 C 0 0 2 0 0 0 -1.4900 1.4490 0.5661 C 0 0 0 0 0 0 -0.0303 1.6068 0.0620 C 0 0 0 0 0 0 0.8017 0.2908 0.1287 C 0 0 1 0 0 0 0.0616 -0.9107 -0.5293 C 0 0 2 0 0 0 -1.3667 -0.9500 0.0476 C 0 0 2 0 0 0 -2.3137 -2.0700 -0.2784 C 0 0 0 0 0 0 -3.5682 -1.6554 -0.0810 C 0 0 0 0 0 0 -3.6360 -0.1892 0.3081 C 0 0 1 0 0 0 -3.8546 -0.0836 1.7660 C 0 0 0 0 0 0 -4.0625 0.0150 2.9653 C 0 0 0 0 0 0 -4.7316 0.4112 -0.3420 O 0 0 0 0 0 0 0.8494 -2.2034 -0.2642 C 0 0 0 0 0 0 2.2535 -2.1070 -0.8703 C 0 0 0 0 0 0 3.0117 -0.8871 -0.3703 C 0 0 0 0 0 0 4.2864 -0.9978 0.0596 C 0 0 0 0 0 0 5.0788 0.1787 0.4334 C 0 0 0 0 0 0 6.1655 0.0993 0.9999 O 0 0 0 0 0 0 4.5239 1.5464 0.0537 C 0 0 0 0 0 0 3.0072 1.5883 0.2769 C 0 0 0 0 0 0 2.2420 0.4436 -0.4359 C 0 0 2 0 0 0 -2.9492 2.1954 -3.1734 H 0 0 0 0 0 0 -3.7931 2.3231 -1.6436 H 0 0 0 0 0 0 -2.1297 2.8736 -1.7825 H 0 0 0 0 0 0 -1.3539 0.6066 -2.2316 H 0 0 0 0 0 0 -2.9426 -0.0466 -2.2505 H 0 0 0 0 0 0 -1.4545 1.2251 1.6322 H 0 0 0 0 0 0 -2.0315 2.3912 0.4869 H 0 0 0 0 0 0 0.4440 2.3787 0.6672 H 0 0 0 0 0 0 -0.0228 1.9911 -0.9575 H 0 0 0 0 0 0 0.9030 0.0541 1.1897 H 0 0 0 0 0 0 0.0323 -0.7872 -1.6095 H 0 0 0 0 0 0 -1.2281 -1.0645 1.1253 H 0 0 0 0 0 0 -2.0047 -3.0637 -0.5645 H 0 0 0 0 0 0 -4.4536 -2.2592 -0.2144 H 0 0 0 0 0 0 -4.2376 0.0963 4.0143 H 0 0 0 0 0 0 -5.2894 0.7835 0.3232 H 0 0 0 0 0 0 0.3341 -3.0600 -0.6986 H 0 0 0 0 0 0 0.9182 -2.3929 0.8080 H 0 0 0 0 0 0 2.1782 -2.0368 -1.9563 H 0 0 0 0 0 0 2.8131 -3.0191 -0.6581 H 0 0 0 0 0 0 4.7837 -1.9553 0.0903 H 0 0 0 0 0 0 4.7613 1.7379 -0.9925 H 0 0 0 0 0 0 5.0210 2.3153 0.6454 H 0 0 0 0 0 0 2.6295 2.5555 -0.0547 H 0 0 0 0 0 0 2.8193 1.5408 1.3510 H 0 0 0 0 0 0 2.1681 0.6929 -1.4958 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 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 23 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 M END > ZINC03814394 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_11_8_4_2 > 6_S_23_7_5_33 > 7_R_8_6_15_34 > 8_S_3_7_9_35 > 11_R_14_3_12_10 > 23_R_17_6_22_49 > 39.1092 > 9.87903e-05 > 1 $$$$ ZINC03814395 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.8651 1.6980 -2.4337 C 0 0 0 0 0 0 -2.3715 0.3588 -1.8463 C 0 0 0 0 0 0 -2.2215 0.2694 -0.2790 C 0 0 2 0 0 0 -1.4813 1.5213 0.2650 C 0 0 0 0 0 0 -0.0331 1.6026 -0.2702 C 0 0 0 0 0 0 0.8031 0.3415 0.0756 C 0 0 1 0 0 0 0.0812 -0.9572 -0.3786 C 0 0 2 0 0 0 -1.3692 -0.9511 0.1553 C 0 0 2 0 0 0 -2.2638 -2.1626 -0.1192 C 0 0 0 0 0 0 -3.6973 -1.6441 0.1129 C 0 0 0 0 0 0 -3.5917 -0.1213 0.3956 C 0 0 1 0 0 0 -3.6653 0.1385 1.8524 C 0 0 0 0 0 0 -3.7554 0.3602 3.0499 C 0 0 0 0 0 0 -4.6944 0.5187 -0.2030 O 0 0 0 0 0 0 0.8716 -2.1825 0.1078 C 0 0 0 0 0 0 2.2870 -2.1784 -0.4774 C 0 0 0 0 0 0 3.0292 -0.8894 -0.1640 C 0 0 0 0 0 0 4.2913 -0.9196 0.3136 C 0 0 0 0 0 0 5.0702 0.3076 0.5099 C 0 0 0 0 0 0 6.1391 0.3309 1.1141 O 0 0 0 0 0 0 4.5249 1.5892 -0.1087 C 0 0 0 0 0 0 3.0022 1.6591 0.0610 C 0 0 0 0 0 0 2.2583 0.4060 -0.4694 C 0 0 2 0 0 0 -3.0106 1.6062 -3.5099 H 0 0 0 0 0 0 -3.8159 2.0160 -2.0101 H 0 0 0 0 0 0 -2.1461 2.5014 -2.2789 H 0 0 0 0 0 0 -1.4283 0.1551 -2.3434 H 0 0 0 0 0 0 -3.0391 -0.4253 -2.2018 H 0 0 0 0 0 0 -2.0335 2.4304 0.0287 H 0 0 0 0 0 0 -1.4210 1.4981 1.3526 H 0 0 0 0 0 0 -0.0331 1.7609 -1.3484 H 0 0 0 0 0 0 0.4280 2.4910 0.1598 H 0 0 0 0 0 0 0.8711 0.3034 1.1645 H 0 0 0 0 0 0 0.0741 -1.0042 -1.4659 H 0 0 0 0 0 0 -1.2596 -0.9147 1.2410 H 0 0 0 0 0 0 -2.1471 -2.5006 -1.1495 H 0 0 0 0 0 0 -2.0237 -3.0015 0.5344 H 0 0 0 0 0 0 -4.1961 -2.1888 0.9165 H 0 0 0 0 0 0 -4.2874 -1.8328 -0.7854 H 0 0 0 0 0 0 -3.8318 0.5468 4.0973 H 0 0 0 0 0 0 -5.0516 1.1232 0.4289 H 0 0 0 0 0 0 0.3670 -3.1020 -0.1900 H 0 0 0 0 0 0 0.9194 -2.1940 1.1977 H 0 0 0 0 0 0 2.2347 -2.2848 -1.5618 H 0 0 0 0 0 0 2.8442 -3.0408 -0.1088 H 0 0 0 0 0 0 4.7894 -1.8557 0.5155 H 0 0 0 0 0 0 4.7924 1.6043 -1.1651 H 0 0 0 0 0 0 5.0038 2.4492 0.3597 H 0 0 0 0 0 0 2.6345 2.5543 -0.4403 H 0 0 0 0 0 0 2.7832 1.7931 1.1217 H 0 0 0 0 0 0 2.2124 0.4737 -1.5577 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 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 23 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 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 14 1 0 0 0 12 13 3 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 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 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 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 M END > ZINC03814395 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_11_8_4_2 > 6_S_23_7_5_33 > 7_R_8_6_15_34 > 8_S_3_7_9_35 > 11_R_14_3_12_10 > 23_R_17_6_22_51 > 38.4143 > 0.000102945 > 1 $$$$ ZINC03814370 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.3268 -3.7307 -1.7978 C 0 0 0 0 0 0 0.0511 -2.5265 -0.8477 C 0 0 1 0 0 0 -0.2727 -1.3339 -1.7970 C 0 0 0 0 0 0 -1.2300 -0.2636 -1.2524 C 0 0 0 0 0 0 -2.5279 -0.9094 -0.7182 C 0 0 1 0 0 0 -2.1731 -1.8281 0.4732 C 0 0 1 0 0 0 -1.1517 -2.9369 0.0573 C 0 0 2 0 0 0 -0.4872 -3.6688 1.2306 C 0 0 0 0 0 0 0.8170 -2.9110 1.4957 C 0 0 0 0 0 0 1.2684 -2.3132 0.1430 C 0 0 2 0 0 0 1.7000 -0.8565 0.3012 C 0 0 0 0 0 0 2.8516 -0.3177 -0.1322 C 0 0 0 0 0 0 3.2389 1.7731 0.2217 I 0 0 0 0 0 0 2.3969 -3.0725 -0.2644 O 0 0 0 0 0 0 -1.8289 -0.9903 1.7302 C 0 0 0 0 0 0 -2.9593 -0.0300 2.1123 C 0 0 0 0 0 0 -3.4129 0.8369 0.9509 C 0 0 0 0 0 0 -3.6528 2.1550 1.1124 C 0 0 0 0 0 0 -4.2898 2.9481 0.0542 C 0 0 0 0 0 0 -4.3246 4.1756 0.0661 O 0 0 0 0 0 0 -4.9752 2.1810 -1.0737 C 0 0 0 0 0 0 -4.0927 1.0105 -1.5239 C 0 0 0 0 0 0 -3.6766 0.0786 -0.3541 C 0 0 1 0 0 0 1.1519 -3.5171 -2.4787 H 0 0 0 0 0 0 0.5863 -4.6381 -1.2525 H 0 0 0 0 0 0 -0.5381 -3.9718 -2.4160 H 0 0 0 0 0 0 -0.7496 -1.7176 -2.6999 H 0 0 0 0 0 0 0.6475 -0.8731 -2.1578 H 0 0 0 0 0 0 -1.4315 0.4086 -2.0825 H 0 0 0 0 0 0 -0.7517 0.3535 -0.4951 H 0 0 0 0 0 0 -2.9172 -1.5439 -1.5166 H 0 0 0 0 0 0 -3.0855 -2.3669 0.7355 H 0 0 0 0 0 0 -1.7588 -3.6645 -0.4844 H 0 0 0 0 0 0 -1.1235 -3.7575 2.1107 H 0 0 0 0 0 0 -0.2441 -4.6876 0.9267 H 0 0 0 0 0 0 0.6312 -2.1190 2.2206 H 0 0 0 0 0 0 1.5603 -3.5619 1.9580 H 0 0 0 0 0 0 1.0173 -0.2025 0.8143 H 0 0 0 0 0 0 3.6191 -0.8623 -0.6631 H 0 0 0 0 0 0 2.9295 -3.2542 0.4940 H 0 0 0 0 0 0 -1.6465 -1.6346 2.5887 H 0 0 0 0 0 0 -0.9222 -0.4141 1.5868 H 0 0 0 0 0 0 -3.8207 -0.6061 2.4528 H 0 0 0 0 0 0 -2.6521 0.5914 2.9547 H 0 0 0 0 0 0 -3.4668 2.6472 2.0549 H 0 0 0 0 0 0 -5.1718 2.8580 -1.9054 H 0 0 0 0 0 0 -5.9383 1.8194 -0.7139 H 0 0 0 0 0 0 -3.2267 1.4574 -2.0059 H 0 0 0 0 0 0 -4.6004 0.4332 -2.2970 H 0 0 0 0 0 0 -4.5517 -0.5340 -0.1297 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 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 23 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 M END > ZINC03814370 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_10_7_3_1 > 5_S_23_6_4_31 > 6_S_7_5_15_32 > 7_S_2_6_8_33 > 10_S_14_2_11_9 > 23_S_17_5_22_50 > 38.7401 > 9.9594e-05 > 1 $$$$ ZINC03814380 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.4041 4.0998 0.2525 C 0 0 0 0 0 0 3.0008 2.7327 -0.0059 C 0 0 0 0 0 0 2.4285 1.5733 0.3689 C 0 0 0 0 0 0 2.9877 0.1672 0.1458 C 0 0 1 0 0 0 3.0096 -0.6355 1.4668 C 0 0 0 0 0 0 2.4607 -2.0286 1.1451 C 0 0 0 0 0 0 1.4792 -1.8212 -0.0158 C 0 0 2 0 0 0 2.1601 -0.7132 -0.8782 C 0 0 1 0 0 0 1.1595 0.0608 -1.7880 C 0 0 0 0 0 0 -0.2532 0.2767 -1.2262 C 0 0 0 0 0 0 -0.8637 -1.0595 -0.7479 C 0 0 1 0 0 0 -0.0084 -1.6084 0.4168 C 0 0 2 0 0 0 -0.2541 -0.7935 1.7114 C 0 0 0 0 0 0 -1.7349 -0.7606 2.1021 C 0 0 0 0 0 0 -2.6341 -0.3147 0.9625 C 0 0 0 0 0 0 -3.6389 0.5630 1.1648 C 0 0 0 0 0 0 -4.6340 0.8342 0.1205 C 0 0 0 0 0 0 -5.4180 1.7780 0.1714 O 0 0 0 0 0 0 -4.7037 -0.1482 -1.0459 C 0 0 0 0 0 0 -3.2883 -0.5017 -1.5190 C 0 0 0 0 0 0 -2.3759 -1.0181 -0.3739 C 0 0 1 0 0 0 3.1187 -1.4421 -1.8672 C 0 0 0 0 0 0 4.3436 0.2828 -0.2553 O 0 0 0 0 0 0 3.0892 4.7035 0.8480 H 0 0 0 0 0 0 2.2261 4.6148 -0.6918 H 0 0 0 0 0 0 1.4560 4.0290 0.7867 H 0 0 0 0 0 0 3.9433 2.7269 -0.5348 H 0 0 0 0 0 0 1.4859 1.6300 0.8850 H 0 0 0 0 0 0 2.3747 -0.1613 2.2143 H 0 0 0 0 0 0 3.9994 -0.7005 1.9209 H 0 0 0 0 0 0 2.0238 -2.5321 2.0069 H 0 0 0 0 0 0 3.2854 -2.6584 0.8096 H 0 0 0 0 0 0 1.4557 -2.7447 -0.5968 H 0 0 0 0 0 0 1.0217 -0.4934 -2.7173 H 0 0 0 0 0 0 1.5917 1.0104 -2.1055 H 0 0 0 0 0 0 -0.8336 0.7145 -2.0341 H 0 0 0 0 0 0 -0.2577 1.0223 -0.4343 H 0 0 0 0 0 0 -0.7766 -1.7626 -1.5783 H 0 0 0 0 0 0 -0.3853 -2.6087 0.6380 H 0 0 0 0 0 0 0.2934 -1.2217 2.5494 H 0 0 0 0 0 0 0.0987 0.2265 1.6103 H 0 0 0 0 0 0 -2.0497 -1.7612 2.4014 H 0 0 0 0 0 0 -1.8767 -0.1197 2.9734 H 0 0 0 0 0 0 -3.7944 1.0248 2.1279 H 0 0 0 0 0 0 -5.2828 0.2927 -1.8575 H 0 0 0 0 0 0 -5.2328 -1.0423 -0.7169 H 0 0 0 0 0 0 -2.8892 0.4030 -1.9707 H 0 0 0 0 0 0 -3.3337 -1.2402 -2.3198 H 0 0 0 0 0 0 -2.6773 -2.0509 -0.1899 H 0 0 0 0 0 0 2.5877 -2.1405 -2.5142 H 0 0 0 0 0 0 3.6292 -0.7318 -2.5190 H 0 0 0 0 0 0 3.8889 -2.0148 -1.3504 H 0 0 0 0 0 0 4.8089 0.7576 0.4149 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 4 1 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 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 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 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 M END > ZINC03814380 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_23_8_3_5 > 7_S_8_12_6_33 > 8_R_4_7_9_22 > 11_S_21_12_10_38 > 12_S_7_11_13_39 > 21_S_15_11_20_49 > 40.0786 > 0.000101545 > 1 $$$$ 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 > 3 > 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 $$$$ ZINC03814408 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.8785 -2.2500 0.2429 C 0 0 0 0 0 0 -4.4299 -1.7721 0.0472 C 0 0 0 0 0 0 -4.3061 -0.2514 -0.1304 C 0 0 0 0 0 0 -5.2761 0.4765 0.0828 O 0 0 0 0 0 0 -2.9495 0.3295 -0.6265 C 0 0 1 0 0 0 -2.9480 1.8937 -0.6354 C 0 0 0 0 0 0 -1.5362 2.3699 -0.2388 C 0 0 0 0 0 0 -0.7080 1.0885 -0.1533 C 0 0 2 0 0 0 -1.7140 0.0164 0.3048 C 0 0 2 0 0 0 -1.0132 -1.3528 0.1236 C 0 0 0 0 0 0 0.3213 -1.4277 0.8987 C 0 0 0 0 0 0 1.2891 -0.2781 0.5697 C 0 0 0 0 0 0 2.6133 -0.4484 0.2942 C 0 0 0 0 0 0 3.2791 -1.8235 0.1984 C 0 0 0 0 0 0 4.4131 -1.8519 -0.8397 C 0 0 0 0 0 0 5.3461 -0.6545 -0.6949 C 0 0 0 0 0 0 6.5386 -0.7822 -0.9585 O 0 0 0 0 0 0 4.7583 0.6224 -0.2679 C 0 0 0 0 0 0 3.4825 0.7267 0.1662 C 0 0 0 0 0 0 2.9594 2.0803 0.5986 C 0 0 0 0 0 0 1.5293 2.2438 0.1024 C 0 0 0 0 0 0 0.6228 1.1140 0.6319 C 0 0 1 0 0 0 -2.1037 0.2035 1.8080 C 0 0 0 0 0 0 -2.7744 -0.1515 -2.0944 C 0 0 0 0 0 0 -6.3216 -1.8118 1.1382 H 0 0 0 0 0 0 -6.5037 -1.9730 -0.6069 H 0 0 0 0 0 0 -5.9201 -3.3338 0.3483 H 0 0 0 0 0 0 -3.8401 -2.0713 0.9112 H 0 0 0 0 0 0 -3.9991 -2.2710 -0.8189 H 0 0 0 0 0 0 -3.2298 2.2882 -1.6124 H 0 0 0 0 0 0 -3.6610 2.3195 0.0722 H 0 0 0 0 0 0 -1.5641 2.8751 0.7274 H 0 0 0 0 0 0 -1.1244 3.0729 -0.9637 H 0 0 0 0 0 0 -0.4124 0.8547 -1.1763 H 0 0 0 0 0 0 -1.6614 -2.1686 0.4401 H 0 0 0 0 0 0 -0.7881 -1.5349 -0.9268 H 0 0 0 0 0 0 0.1327 -1.3954 1.9708 H 0 0 0 0 0 0 0.7452 -2.4131 0.7396 H 0 0 0 0 0 0 3.6574 -2.0993 1.1835 H 0 0 0 0 0 0 2.5838 -2.5992 -0.1080 H 0 0 0 0 0 0 4.9893 -2.7733 -0.7533 H 0 0 0 0 0 0 3.9975 -1.8282 -1.8470 H 0 0 0 0 0 0 5.3960 1.4918 -0.3224 H 0 0 0 0 0 0 3.5835 2.8836 0.2043 H 0 0 0 0 0 0 2.9988 2.1479 1.6867 H 0 0 0 0 0 0 1.5338 2.2408 -0.9889 H 0 0 0 0 0 0 1.1375 3.2156 0.4053 H 0 0 0 0 0 0 0.4343 1.3278 1.6829 H 0 0 0 0 0 0 -2.7297 -0.6109 2.1697 H 0 0 0 0 0 0 -1.2509 0.2359 2.4811 H 0 0 0 0 0 0 -2.6587 1.1254 1.9819 H 0 0 0 0 0 0 -3.6629 0.0786 -2.6851 H 0 0 0 0 0 0 -1.9425 0.3322 -2.6033 H 0 0 0 0 0 0 -2.6203 -1.2266 -2.1718 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 3 1 0 0 0 2 28 1 0 0 0 2 29 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 24 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 22 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 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 21 46 1 0 0 0 21 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 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 M END > ZINC03814408 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_3_9_6_24 > 8_S_9_22_7_34 > 9_S_5_8_10_23 > 22_S_12_8_21_48 > 52.7307 > 6.86215e-05 > 1 $$$$ ZINC03814424 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.1874 3.1599 -0.0830 C 0 0 0 0 0 0 -2.3672 1.9098 -0.4580 C 0 0 1 0 0 0 -0.9616 1.9918 0.1492 C 0 0 0 0 0 0 -0.0765 0.8309 -0.3263 C 0 0 2 0 0 0 -0.7319 -0.5266 0.0595 C 0 0 2 0 0 0 0.2045 -1.7306 -0.2590 C 0 0 0 0 0 0 1.6337 -1.5641 0.3067 C 0 0 0 0 0 0 2.2769 -0.2296 -0.1418 C 0 0 1 0 0 0 1.3344 0.9084 0.2960 C 0 0 1 0 0 0 2.1649 2.1801 0.1060 C 0 0 0 0 0 0 3.6163 1.7428 0.3976 C 0 0 0 0 0 0 3.6013 0.1968 0.5823 C 0 0 2 0 0 0 4.8838 -0.5187 0.0849 C 0 0 0 0 0 0 5.7741 0.0807 -0.5148 O 0 0 0 0 0 0 5.0568 -1.9961 0.4185 C 0 0 0 0 0 0 3.4829 -0.0429 1.9776 O 0 0 0 0 0 0 2.4898 -0.2613 -1.6881 C 0 0 0 0 0 0 -2.1965 -0.6857 -0.4819 C 0 0 2 0 0 0 -3.0310 0.5672 -0.1171 C 0 0 0 0 0 0 -4.2586 0.4993 0.4518 C 0 0 0 0 0 0 -4.9438 -0.7732 0.6953 C 0 0 0 0 0 0 -5.9849 -0.8558 1.3415 O 0 0 0 0 0 0 -4.3421 -2.0268 0.0811 C 0 0 0 0 0 0 -2.8145 -1.9628 0.1617 C 0 0 0 0 0 0 -2.2227 -0.8588 -2.0197 C 0 0 0 0 0 0 -3.3542 3.2253 0.9929 H 0 0 0 0 0 0 -2.6690 4.0701 -0.3862 H 0 0 0 0 0 0 -4.1566 3.1690 -0.5828 H 0 0 0 0 0 0 -2.2604 1.9346 -1.5428 H 0 0 0 0 0 0 -1.0272 1.9921 1.2384 H 0 0 0 0 0 0 -0.5020 2.9399 -0.1317 H 0 0 0 0 0 0 0.0082 0.9096 -1.4083 H 0 0 0 0 0 0 -0.8140 -0.5051 1.1482 H 0 0 0 0 0 0 -0.2061 -2.6489 0.1584 H 0 0 0 0 0 0 0.2582 -1.8984 -1.3328 H 0 0 0 0 0 0 2.2509 -2.4096 0.0043 H 0 0 0 0 0 0 1.5762 -1.6093 1.3949 H 0 0 0 0 0 0 1.1817 0.8174 1.3740 H 0 0 0 0 0 0 2.0760 2.5489 -0.9164 H 0 0 0 0 0 0 1.8395 2.9784 0.7736 H 0 0 0 0 0 0 4.2444 2.0495 -0.4401 H 0 0 0 0 0 0 4.0113 2.2547 1.2756 H 0 0 0 0 0 0 4.8156 -2.6027 -0.4533 H 0 0 0 0 0 0 6.0881 -2.1957 0.7071 H 0 0 0 0 0 0 4.4037 -2.2923 1.2388 H 0 0 0 0 0 0 4.2464 0.3255 2.3960 H 0 0 0 0 0 0 2.9847 0.6364 -2.0582 H 0 0 0 0 0 0 3.1083 -1.1078 -1.9864 H 0 0 0 0 0 0 1.5645 -0.3560 -2.2514 H 0 0 0 0 0 0 -4.8173 1.3828 0.7136 H 0 0 0 0 0 0 -4.7175 -2.9028 0.6102 H 0 0 0 0 0 0 -4.6745 -2.1058 -0.9534 H 0 0 0 0 0 0 -2.4061 -2.8644 -0.2947 H 0 0 0 0 0 0 -2.5374 -2.0170 1.2162 H 0 0 0 0 0 0 -1.6978 -0.0593 -2.5401 H 0 0 0 0 0 0 -1.7677 -1.7972 -2.3348 H 0 0 0 0 0 0 -3.2452 -0.8633 -2.3980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 18 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 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 M END > ZINC03814424 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_19_3_1_29 > 4_R_9_5_3_32 > 5_S_18_4_6_33 > 8_S_12_9_7_17 > 9_S_8_4_10_38 > 12_R_16_13_8_11 > 18_R_19_5_24_25 > 44.3926 > 0.000132496 > 1 $$$$ ZINC03814426 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 6.9418 -0.8773 -1.4312 C 0 0 0 0 0 0 5.4321 -0.5877 -1.4342 C 0 0 0 0 0 0 4.8854 -0.1892 -0.0634 C 0 0 0 0 0 0 5.6035 -0.1075 0.9333 O 0 0 0 0 0 0 3.5678 0.0539 -0.1005 O 0 0 0 0 0 0 2.8715 0.4227 1.0860 C 0 0 1 0 0 0 2.7588 1.9660 1.1453 C 0 0 0 0 0 0 1.3441 2.3310 0.6502 C 0 0 0 0 0 0 0.7769 1.0095 0.1253 C 0 0 1 0 0 0 1.4048 -0.0612 1.0255 C 0 0 1 0 0 0 1.1626 -1.4351 0.3625 C 0 0 0 0 0 0 -0.3469 -1.7006 0.1772 C 0 0 0 0 0 0 -1.0986 -0.5591 -0.5747 C 0 0 2 0 0 0 -0.7500 0.8660 -0.0464 C 0 0 2 0 0 0 -1.2861 1.9593 -1.0060 C 0 0 0 0 0 0 -2.5365 1.5409 -1.7983 C 0 0 0 0 0 0 -3.3631 0.5441 -1.0130 C 0 0 0 0 0 0 -4.5854 0.8759 -0.5467 C 0 0 0 0 0 0 -5.3779 -0.0390 0.2834 C 0 0 0 0 0 0 -6.4827 0.2618 0.7274 O 0 0 0 0 0 0 -4.8047 -1.4189 0.5857 C 0 0 0 0 0 0 -3.2668 -1.4005 0.5794 C 0 0 0 0 0 0 -2.6516 -0.7874 -0.7104 C 0 0 2 0 0 0 -2.9037 -1.7516 -1.8909 C 0 0 0 0 0 0 0.8491 -0.0652 2.4763 C 0 0 0 0 0 0 7.2857 -1.1572 -2.4266 H 0 0 0 0 0 0 7.5108 -0.0018 -1.1158 H 0 0 0 0 0 0 7.1853 -1.6952 -0.7520 H 0 0 0 0 0 0 4.8868 -1.4671 -1.7763 H 0 0 0 0 0 0 5.2103 0.2156 -2.1366 H 0 0 0 0 0 0 3.3743 0.0210 1.9678 H 0 0 0 0 0 0 3.5327 2.4494 0.5479 H 0 0 0 0 0 0 2.8920 2.3132 2.1703 H 0 0 0 0 0 0 1.3669 3.1005 -0.1220 H 0 0 0 0 0 0 0.7377 2.7093 1.4739 H 0 0 0 0 0 0 1.2057 0.8806 -0.8716 H 0 0 0 0 0 0 1.6411 -1.4783 -0.6165 H 0 0 0 0 0 0 1.6180 -2.2290 0.9554 H 0 0 0 0 0 0 -0.7771 -1.8720 1.1612 H 0 0 0 0 0 0 -0.4758 -2.6392 -0.3618 H 0 0 0 0 0 0 -0.6841 -0.5775 -1.5846 H 0 0 0 0 0 0 -1.2371 1.0004 0.9196 H 0 0 0 0 0 0 -1.5054 2.8541 -0.4220 H 0 0 0 0 0 0 -0.5197 2.2571 -1.7229 H 0 0 0 0 0 0 -2.2412 1.0702 -2.7367 H 0 0 0 0 0 0 -3.1242 2.4187 -2.0701 H 0 0 0 0 0 0 -5.0153 1.8430 -0.7584 H 0 0 0 0 0 0 -5.1864 -2.1204 -0.1552 H 0 0 0 0 0 0 -5.1744 -1.7514 1.5557 H 0 0 0 0 0 0 -2.9177 -2.4226 0.7264 H 0 0 0 0 0 0 -2.9270 -0.8339 1.4481 H 0 0 0 0 0 0 -2.4636 -2.7323 -1.7099 H 0 0 0 0 0 0 -3.9676 -1.9021 -2.0741 H 0 0 0 0 0 0 -2.4774 -1.3717 -2.8198 H 0 0 0 0 0 0 -0.2247 -0.2338 2.5255 H 0 0 0 0 0 0 1.0363 0.8736 2.9966 H 0 0 0 0 0 0 1.3231 -0.8501 3.0663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 25 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 23 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 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 25 55 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 M END > ZINC03814426 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_5_10_7_31 > 9_R_10_14_8_36 > 10_R_6_9_11_25 > 13_R_23_14_12_41 > 14_S_9_13_15_42 > 23_R_17_13_22_24 > 34.0864 > 9.74665e-05 > 1 $$$$ ZINC03814371 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.6764 3.0803 0.6258 C 0 0 0 0 0 0 -2.9414 1.9083 -0.0542 C 0 0 1 0 0 0 -1.4484 1.9410 0.2936 C 0 0 0 0 0 0 -0.6676 0.8715 -0.4836 C 0 0 2 0 0 0 -1.2451 -0.5389 -0.1692 C 0 0 2 0 0 0 -0.3860 -1.6697 -0.8102 C 0 0 0 0 0 0 1.1222 -1.5504 -0.4929 C 0 0 0 0 0 0 1.6803 -0.1533 -0.8627 C 0 0 1 0 0 0 0.8331 0.8998 -0.1219 C 0 0 1 0 0 0 1.6167 2.2014 -0.3042 C 0 0 0 0 0 0 3.0942 1.7585 -0.3646 C 0 0 0 0 0 0 3.1185 0.1950 -0.3260 C 0 0 2 0 0 0 4.2602 -0.4520 -1.1699 C 0 0 0 0 0 0 4.7913 0.1402 -2.1091 O 0 0 0 0 0 0 4.7023 -1.8734 -0.8340 C 0 0 0 0 0 0 3.1635 -0.2540 1.0465 O 0 0 0 0 0 0 4.2287 -0.0972 1.8662 C 0 0 0 0 0 0 5.2954 0.4405 1.5807 O 0 0 0 0 0 0 3.9802 -0.6754 3.2492 C 0 0 0 0 0 0 1.6007 0.0181 -2.4153 C 0 0 0 0 0 0 -2.7842 -0.6570 -0.4534 C 0 0 2 0 0 0 -3.5346 0.5184 0.2206 C 0 0 0 0 0 0 -4.6369 0.3496 0.9900 C 0 0 0 0 0 0 -5.2678 -0.9589 1.1839 C 0 0 0 0 0 0 -6.1672 -1.1505 1.9978 O 0 0 0 0 0 0 -4.7952 -2.1058 0.3054 C 0 0 0 0 0 0 -3.2785 -2.0213 0.1140 C 0 0 0 0 0 0 -3.0904 -0.6261 -1.9702 C 0 0 0 0 0 0 -3.6437 3.0013 1.7132 H 0 0 0 0 0 0 -3.2205 4.0336 0.3565 H 0 0 0 0 0 0 -4.7207 3.1331 0.3158 H 0 0 0 0 0 0 -3.0348 2.0774 -1.1273 H 0 0 0 0 0 0 -1.3149 1.7989 1.3672 H 0 0 0 0 0 0 -1.0459 2.9276 0.0614 H 0 0 0 0 0 0 -0.7825 1.0933 -1.5427 H 0 0 0 0 0 0 -1.1286 -0.6625 0.9094 H 0 0 0 0 0 0 -0.7184 -2.6441 -0.4546 H 0 0 0 0 0 0 -0.5289 -1.6923 -1.8889 H 0 0 0 0 0 0 1.2564 -1.7504 0.5705 H 0 0 0 0 0 0 1.6725 -2.3321 -1.0170 H 0 0 0 0 0 0 0.8752 0.6773 0.9464 H 0 0 0 0 0 0 1.3313 2.6997 -1.2315 H 0 0 0 0 0 0 1.4353 2.8997 0.5135 H 0 0 0 0 0 0 3.5398 2.1461 -1.2814 H 0 0 0 0 0 0 3.6656 2.2051 0.4482 H 0 0 0 0 0 0 4.8874 -2.4325 -1.7506 H 0 0 0 0 0 0 5.6240 -1.8449 -0.2533 H 0 0 0 0 0 0 3.9405 -2.3947 -0.2561 H 0 0 0 0 0 0 3.1105 -0.2025 3.7044 H 0 0 0 0 0 0 3.8023 -1.7482 3.1833 H 0 0 0 0 0 0 4.8445 -0.5045 3.8909 H 0 0 0 0 0 0 0.5872 -0.0166 -2.8073 H 0 0 0 0 0 0 2.0270 0.9618 -2.7549 H 0 0 0 0 0 0 2.1449 -0.7731 -2.9315 H 0 0 0 0 0 0 -5.1362 1.1786 1.4641 H 0 0 0 0 0 0 -5.3124 -2.0516 -0.6520 H 0 0 0 0 0 0 -5.0712 -3.0526 0.7699 H 0 0 0 0 0 0 -2.9649 -2.8453 -0.5268 H 0 0 0 0 0 0 -2.8132 -2.2103 1.0832 H 0 0 0 0 0 0 -2.7032 -1.5046 -2.4855 H 0 0 0 0 0 0 -4.1648 -0.6031 -2.1545 H 0 0 0 0 0 0 -2.6675 0.2462 -2.4658 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 22 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 M END > ZINC03814371 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_22_3_1_32 > 4_R_9_5_3_35 > 5_S_21_4_6_36 > 8_S_12_9_7_20 > 9_S_8_4_10_41 > 12_R_16_13_8_11 > 21_R_22_5_27_28 > 32.1141 > 8.30163e-05 > 1 $$$$ ZINC03814362 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 3.5443 0.1984 -1.8223 C 0 0 0 0 0 0 2.9876 -0.2915 -0.4752 C 0 0 1 0 0 0 3.8505 0.1796 0.7068 C 0 0 0 0 0 0 5.6418 -0.7017 0.6706 Br 0 0 0 0 0 0 1.5359 0.2036 -0.3002 C 0 0 0 0 0 0 1.3114 1.3989 -0.1215 O 0 0 0 0 0 0 0.5993 -0.7563 -0.3292 N 0 0 0 0 0 0 -0.8114 -0.6727 -0.1948 C 0 0 0 0 0 0 -1.5099 -1.8667 0.0699 C 0 0 0 0 0 0 -2.9113 -1.8574 0.2002 C 0 0 0 0 0 0 -3.6461 -0.6570 0.0628 C 0 0 0 0 0 0 -2.9464 0.5481 -0.1947 C 0 0 0 0 0 0 -1.5414 0.5301 -0.3360 C 0 0 0 0 0 0 -3.6485 1.8294 -0.3269 N 0 3 0 0 0 0 -3.4319 2.4858 -1.3394 O 0 0 0 0 0 0 -4.3635 2.1950 0.5977 O 0 5 0 0 0 0 -5.1688 -0.6897 0.1746 C 0 0 0 0 0 0 -5.6233 -1.9390 0.0682 F 0 0 0 0 0 0 -5.5482 -0.2162 1.3595 F 0 0 0 0 0 0 -5.7368 0.0233 -0.7973 F 0 0 0 0 0 0 3.0236 -1.7125 -0.4748 O 0 0 0 0 0 0 3.5652 1.2885 -1.8656 H 0 0 0 0 0 0 4.5606 -0.1538 -1.9977 H 0 0 0 0 0 0 2.9293 -0.1469 -2.6544 H 0 0 0 0 0 0 3.9961 1.2615 0.6797 H 0 0 0 0 0 0 3.3795 -0.0542 1.6632 H 0 0 0 0 0 0 1.0299 -1.6715 -0.4151 H 0 0 0 0 0 0 -0.9775 -2.8016 0.1776 H 0 0 0 0 0 0 -3.4259 -2.7855 0.4028 H 0 0 0 0 0 0 -1.0482 1.4661 -0.5539 H 0 0 0 0 0 0 3.9391 -1.9606 -0.4370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 31 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC03814362 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_21_3_5_1 > -19.7154 > 6.35307e-05 > 1 $$$$ ZINC03814365 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 2.8222 0.1504 -1.8993 C 0 0 0 0 0 0 2.2866 -0.3240 -0.5370 C 0 0 1 0 0 0 3.1654 0.1720 0.6286 C 0 0 0 0 0 0 5.1518 -0.7607 0.5991 I 0 0 0 0 0 0 0.8411 0.1796 -0.3482 C 0 0 0 0 0 0 0.6232 1.3777 -0.1826 O 0 0 0 0 0 0 -0.1017 -0.7749 -0.3645 N 0 0 0 0 0 0 -1.5105 -0.6828 -0.2142 C 0 0 0 0 0 0 -2.2123 -1.8722 0.0620 C 0 0 0 0 0 0 -3.6120 -1.8551 0.2086 C 0 0 0 0 0 0 -4.3417 -0.6511 0.0764 C 0 0 0 0 0 0 -3.6387 0.5495 -0.1928 C 0 0 0 0 0 0 -2.2356 0.5235 -0.3505 C 0 0 0 0 0 0 -4.3356 1.8340 -0.3204 N 0 3 0 0 0 0 -4.1293 2.4857 -1.3381 O 0 0 0 0 0 0 -5.0364 2.2066 0.6123 O 0 5 0 0 0 0 -5.8632 -0.6751 0.2063 C 0 0 0 0 0 0 -6.3258 -1.9222 0.1090 F 0 0 0 0 0 0 -6.2260 -0.1961 1.3942 F 0 0 0 0 0 0 -6.4390 0.0382 -0.7608 F 0 0 0 0 0 0 2.3112 -1.7493 -0.5342 O 0 0 0 0 0 0 2.8532 1.2400 -1.9505 H 0 0 0 0 0 0 3.8311 -0.2128 -2.0935 H 0 0 0 0 0 0 2.1873 -0.1935 -2.7171 H 0 0 0 0 0 0 3.3380 1.2488 0.5921 H 0 0 0 0 0 0 2.7437 -0.0782 1.6033 H 0 0 0 0 0 0 0.3213 -1.6930 -0.4539 H 0 0 0 0 0 0 -1.6834 -2.8095 0.1660 H 0 0 0 0 0 0 -4.1291 -2.7798 0.4198 H 0 0 0 0 0 0 -1.7400 1.4561 -0.5771 H 0 0 0 0 0 0 3.2219 -2.0167 -0.5387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 31 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC03814365 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_21_3_5_1 > -12.6426 > 6.79181e-05 > 1 $$$$ ZINC03814376 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -0.0967 0.6236 0.3639 C 0 0 0 0 0 0 1.0335 -0.1930 0.1055 C 0 0 0 0 0 0 2.4113 0.3352 -0.0385 C 0 0 0 0 0 0 3.4334 -0.5152 -0.2917 C 0 0 0 0 0 0 3.2538 -1.9543 -0.4344 C 0 0 0 0 0 0 4.1672 -2.7383 -0.6643 O 0 0 0 0 0 0 1.9949 -2.4013 -0.2987 N 0 0 0 0 0 0 0.8615 -1.5955 -0.0362 C 0 0 0 0 0 0 -0.4136 -2.1968 0.0797 C 0 0 0 0 0 0 -1.5118 -1.3649 0.3492 C 0 0 0 0 0 0 -1.3556 0.0093 0.4802 C 0 0 0 0 0 0 -2.6925 0.6744 0.6714 C 0 0 1 0 0 0 -3.0728 1.4280 -0.6254 C 0 0 0 0 0 0 -4.5830 1.5225 -0.8650 C 0 0 0 0 0 0 -5.1942 0.1170 -0.8877 C 0 0 0 0 0 0 -5.0238 -0.5522 0.4791 C 0 0 0 0 0 0 -3.5650 -0.5788 0.9734 C 0 0 1 0 0 0 -2.7890 -1.7277 0.5145 N 0 0 0 0 0 0 2.6453 1.8349 0.1053 C 0 0 0 0 0 0 3.9333 2.1497 -0.0391 F 0 0 0 0 0 0 1.9583 2.5064 -0.8188 F 0 0 0 0 0 0 2.2578 2.2571 1.3087 F 0 0 0 0 0 0 -0.0222 1.6959 0.4600 H 0 0 0 0 0 0 4.4375 -0.1328 -0.3962 H 0 0 0 0 0 0 1.8642 -3.3960 -0.3933 H 0 0 0 0 0 0 -0.5451 -3.2640 -0.0193 H 0 0 0 0 0 0 -2.6862 1.3511 1.5267 H 0 0 0 0 0 0 -2.6143 2.4172 -0.6308 H 0 0 0 0 0 0 -2.6489 0.9015 -1.4825 H 0 0 0 0 0 0 -4.7735 2.0248 -1.8143 H 0 0 0 0 0 0 -5.0527 2.1310 -0.0910 H 0 0 0 0 0 0 -4.7209 -0.4882 -1.6622 H 0 0 0 0 0 0 -6.2534 0.1744 -1.1408 H 0 0 0 0 0 0 -5.4481 -1.5568 0.4744 H 0 0 0 0 0 0 -5.6149 0.0111 1.2026 H 0 0 0 0 0 0 -3.5957 -0.7018 2.0579 H 0 0 0 0 0 0 -3.2005 -2.3824 -0.1348 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M END > ZINC03814376 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_17_11_13_27 > 17_R_18_12_16_36 > 16.2905 > 0.000111182 > 1 $$$$ ZINC03814374 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.9726 -3.6250 0.3228 C 0 0 0 0 0 0 2.0830 -2.1595 0.2132 N 0 0 0 0 0 0 0.8839 -1.3995 -0.0268 C 0 0 0 0 0 0 -0.3789 -2.0448 -0.1487 C 0 0 0 0 0 0 -1.5194 -1.2665 -0.3913 C 0 0 0 0 0 0 -1.4362 0.1126 -0.4946 C 0 0 0 0 0 0 -0.2096 0.7814 -0.3754 C 0 0 0 0 0 0 0.9642 0.0187 -0.1440 C 0 0 0 0 0 0 2.2951 0.6438 -0.0060 C 0 0 0 0 0 0 3.3724 -0.1338 0.2221 C 0 0 0 0 0 0 3.3131 -1.5825 0.3449 C 0 0 0 0 0 0 4.3334 -2.2367 0.5581 O 0 0 0 0 0 0 2.4280 2.1604 -0.1278 C 0 0 0 0 0 0 3.6943 2.5572 0.0064 F 0 0 0 0 0 0 2.0002 2.5763 -1.3197 F 0 0 0 0 0 0 1.7126 2.7714 0.8165 F 0 0 0 0 0 0 -2.8063 0.7136 -0.6599 C 0 0 2 0 0 0 -3.2109 1.4209 0.6554 C 0 0 0 0 0 0 -4.7213 1.4325 0.9115 C 0 0 0 0 0 0 -5.2589 -0.0031 0.9116 C 0 0 0 0 0 0 -5.0691 -0.6354 -0.4701 C 0 0 0 0 0 0 -3.6162 -0.5765 -0.9791 C 0 0 2 0 0 0 -2.7771 -1.6926 -0.5516 N 0 0 0 0 0 0 1.5596 -4.0406 -0.5966 H 0 0 0 0 0 0 2.9150 -4.1460 0.4968 H 0 0 0 0 0 0 1.3170 -3.8919 1.1518 H 0 0 0 0 0 0 -0.4929 -3.1150 -0.0764 H 0 0 0 0 0 0 -0.1950 1.8578 -0.4500 H 0 0 0 0 0 0 4.3460 0.3208 0.3224 H 0 0 0 0 0 0 -2.8426 1.4062 -1.5016 H 0 0 0 0 0 0 -2.8038 2.4321 0.6763 H 0 0 0 0 0 0 -2.7512 0.9002 1.4974 H 0 0 0 0 0 0 -5.2300 2.0309 0.1545 H 0 0 0 0 0 0 -4.9273 1.9054 1.8726 H 0 0 0 0 0 0 -6.3169 -0.0057 1.1763 H 0 0 0 0 0 0 -4.7465 -0.5981 1.6689 H 0 0 0 0 0 0 -5.6963 -0.0894 -1.1762 H 0 0 0 0 0 0 -5.4406 -1.6606 -0.4815 H 0 0 0 0 0 0 -3.6522 -0.6794 -2.0655 H 0 0 0 0 0 0 -3.1446 -2.3741 0.0962 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 11 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03814374 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 17_S_22_6_18_30 > 22_S_23_17_21_39 > 35.0937 > 0.000109494 > 1 $$$$ ZINC03814405 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -4.8998 -2.0301 -1.6505 C 0 0 0 0 0 0 -4.4838 -1.1695 -0.4488 C 0 0 2 0 0 0 -4.9874 0.2749 -0.5938 C 0 0 0 0 0 0 -4.7092 1.0685 0.6858 C 0 0 0 0 0 0 -3.2331 1.0365 1.1213 C 0 0 1 0 0 0 -2.4686 -0.3032 0.9213 C 0 0 1 0 0 0 -2.9580 -1.1517 -0.2762 C 0 0 0 0 0 0 -1.0963 0.2345 0.6146 C 0 0 0 0 0 0 0.1092 -0.4823 0.5228 C 0 0 0 0 0 0 1.2838 0.2150 0.1420 C 0 0 0 0 0 0 2.6127 -0.4285 0.0086 C 0 0 0 0 0 0 3.6823 0.3112 -0.3670 C 0 0 0 0 0 0 3.6012 1.7374 -0.6551 C 0 0 0 0 0 0 4.5586 2.4218 -0.9969 O 0 0 0 0 0 0 2.3845 2.2904 -0.5254 N 0 0 0 0 0 0 1.2077 1.6045 -0.1415 C 0 0 0 0 0 0 -0.0148 2.3098 -0.0469 C 0 0 0 0 0 0 -1.1580 1.5959 0.3455 C 0 0 0 0 0 0 -2.3978 2.0698 0.5153 N 0 0 0 0 0 0 2.7436 -1.9188 0.3023 C 0 0 0 0 0 0 3.9985 -2.3438 0.1491 F 0 0 0 0 0 0 2.3765 -2.1841 1.5558 F 0 0 0 0 0 0 1.9725 -2.6277 -0.5221 F 0 0 0 0 0 0 -4.4885 -1.6401 -2.5822 H 0 0 0 0 0 0 -4.5519 -3.0575 -1.5384 H 0 0 0 0 0 0 -5.9848 -2.0624 -1.7549 H 0 0 0 0 0 0 -4.9302 -1.6109 0.4440 H 0 0 0 0 0 0 -6.0593 0.2823 -0.7956 H 0 0 0 0 0 0 -4.5079 0.7611 -1.4447 H 0 0 0 0 0 0 -5.3070 0.6309 1.4866 H 0 0 0 0 0 0 -5.0603 2.0963 0.5879 H 0 0 0 0 0 0 -3.2071 1.2723 2.1871 H 0 0 0 0 0 0 -2.4752 -0.8889 1.8414 H 0 0 0 0 0 0 -2.5348 -0.7436 -1.1961 H 0 0 0 0 0 0 -2.5611 -2.1639 -0.1931 H 0 0 0 0 0 0 0.1101 -1.5415 0.7295 H 0 0 0 0 0 0 4.6510 -0.1553 -0.4640 H 0 0 0 0 0 0 2.3221 3.2771 -0.7202 H 0 0 0 0 0 0 -0.0728 3.3682 -0.2531 H 0 0 0 0 0 0 -2.7886 2.6802 -0.1878 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 7 1 0 0 0 2 3 1 0 0 0 2 27 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 19 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 18 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC03814405 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_27 > 5_S_19_6_4_32 > 6_S_5_8_7_33 > 15.0622 > 5.85247e-05 > 1 $$$$ ZINC03814390 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.8941 3.6263 0.2773 C 0 0 0 0 0 0 -2.0951 2.1681 0.2072 N 0 0 0 0 0 0 -0.9438 1.3278 0.0026 C 0 0 0 0 0 0 0.3573 1.8887 -0.1293 C 0 0 0 0 0 0 1.4570 1.0369 -0.3261 C 0 0 0 0 0 0 1.2825 -0.3372 -0.3890 C 0 0 0 0 0 0 0.0151 -0.9245 -0.2632 C 0 0 0 0 0 0 -1.1111 -0.0851 -0.0678 C 0 0 0 0 0 0 -2.4792 -0.6222 0.0754 C 0 0 0 0 0 0 -3.5085 0.2275 0.2644 C 0 0 0 0 0 0 -3.3606 1.6732 0.3392 C 0 0 0 0 0 0 -4.3410 2.3965 0.5127 O 0 0 0 0 0 0 -2.7042 -2.1311 0.0036 C 0 0 0 0 0 0 -3.9933 -2.4449 0.1408 F 0 0 0 0 0 0 -2.2958 -2.6121 -1.1705 F 0 0 0 0 0 0 -2.0331 -2.7527 0.9732 F 0 0 0 0 0 0 2.6049 -1.0334 -0.5542 C 0 0 2 0 0 0 2.9704 -1.7365 0.7748 C 0 0 0 0 0 0 4.4776 -1.8713 1.0078 C 0 0 0 0 0 0 5.1314 -0.4867 0.9570 C 0 0 0 0 0 0 4.9674 0.1214 -0.4385 C 0 0 0 0 0 0 3.5000 0.1870 -0.9208 C 0 0 2 0 0 0 2.7467 1.3727 -0.4992 N 0 0 0 0 0 0 3.2395 2.7161 -0.7758 C 0 0 0 0 0 0 -2.8024 4.2094 0.4344 H 0 0 0 0 0 0 -1.2253 3.8743 1.1018 H 0 0 0 0 0 0 -1.4536 3.9902 -0.6511 H 0 0 0 0 0 0 0.5321 2.9513 -0.0815 H 0 0 0 0 0 0 -0.0662 -1.9994 -0.3097 H 0 0 0 0 0 0 -4.5093 -0.1625 0.3685 H 0 0 0 0 0 0 2.5813 -1.7487 -1.3769 H 0 0 0 0 0 0 2.4782 -2.7075 0.8328 H 0 0 0 0 0 0 2.5732 -1.1529 1.6075 H 0 0 0 0 0 0 4.9206 -2.5318 0.2613 H 0 0 0 0 0 0 4.6596 -2.3315 1.9798 H 0 0 0 0 0 0 4.6827 0.1720 1.7023 H 0 0 0 0 0 0 6.1904 -0.5635 1.2049 H 0 0 0 0 0 0 5.4444 1.0998 -0.4805 H 0 0 0 0 0 0 5.5233 -0.5013 -1.1403 H 0 0 0 0 0 0 3.5214 0.2592 -2.0099 H 0 0 0 0 0 0 3.5147 3.2138 0.1545 H 0 0 0 0 0 0 4.1163 2.6932 -1.4231 H 0 0 0 0 0 0 2.4827 3.3195 -1.2775 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 11 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03814390 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 17_S_22_6_18_31 > 22_S_23_17_21_40 > 36.2017 > 5.56855e-05 > 1 $$$$ ZINC02007483 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.6768 -3.1829 -0.2806 C 0 0 0 0 0 0 2.7083 -1.8854 0.5562 C 0 0 0 0 0 0 1.3007 -1.4853 0.9569 C 0 0 0 0 0 0 0.5811 -2.1605 1.6922 O 0 0 0 0 0 0 1.0009 -0.3151 0.3868 N 0 0 0 0 0 0 2.0210 0.1747 -0.3713 C 0 0 0 0 0 0 2.0133 1.5879 -1.2741 S 0 0 0 0 0 0 3.0515 -0.7157 -0.2496 N 0 0 0 0 0 0 4.3770 -0.5859 -0.8795 C 0 0 0 0 0 0 5.3104 0.3652 -0.1049 C 0 0 0 0 0 0 6.7040 0.4541 -0.7416 C 0 0 0 0 0 0 7.6326 1.4217 0.0017 C 0 0 0 0 0 0 8.8941 1.4181 -0.6296 O 0 0 0 0 0 0 -0.2658 0.3095 0.5703 C 0 0 0 0 0 0 -0.3948 1.4220 1.4309 C 0 0 0 0 0 0 -1.6516 2.0305 1.6123 C 0 0 0 0 0 0 -2.7900 1.5336 0.9428 C 0 0 0 0 0 0 -2.6651 0.4152 0.0852 C 0 0 0 0 0 0 -1.4063 -0.1915 -0.0955 C 0 0 0 0 0 0 -4.3442 -0.4066 -0.9674 I 0 0 0 0 0 0 -4.0734 2.1869 1.1536 C 0 0 0 0 0 0 -5.0914 2.7097 1.3245 N 0 0 0 0 0 0 3.6128 -2.0277 1.7976 C 0 0 0 0 0 0 3.6718 -3.4820 -0.6087 H 0 0 0 0 0 0 2.2708 -4.0119 0.3016 H 0 0 0 0 0 0 2.0534 -3.0763 -1.1696 H 0 0 0 0 0 0 4.8491 -1.5658 -0.9429 H 0 0 0 0 0 0 4.2713 -0.2535 -1.9139 H 0 0 0 0 0 0 4.8766 1.3648 -0.0633 H 0 0 0 0 0 0 5.4111 0.0316 0.9279 H 0 0 0 0 0 0 7.1582 -0.5377 -0.7643 H 0 0 0 0 0 0 6.6108 0.7729 -1.7810 H 0 0 0 0 0 0 7.2231 2.4331 -0.0087 H 0 0 0 0 0 0 7.7490 1.1230 1.0446 H 0 0 0 0 0 0 9.4610 2.0384 -0.1947 H 0 0 0 0 0 0 0.4667 1.8161 1.9515 H 0 0 0 0 0 0 -1.7405 2.8842 2.2696 H 0 0 0 0 0 0 -1.3248 -1.0478 -0.7493 H 0 0 0 0 0 0 3.6160 -1.1196 2.4022 H 0 0 0 0 0 0 3.2713 -2.8425 2.4381 H 0 0 0 0 0 0 4.6437 -2.2461 1.5191 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 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 21 22 3 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC02007483 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 46.736 > 8.1517e-05 > 1 $$$$ ZINC03814427 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -2.6620 -1.2472 2.7326 C 0 0 0 0 0 0 -2.6514 -1.7046 1.2635 C 0 0 2 0 0 0 -1.2320 -2.0071 0.7408 C 0 0 0 0 0 0 -0.6173 -0.9254 -0.1820 C 0 0 2 0 0 0 0.9263 -1.0184 -0.1010 C 0 0 0 0 0 0 1.7010 0.0718 -0.8870 C 0 0 2 0 0 0 1.1535 1.4566 -0.4481 C 0 0 0 0 0 0 -0.3689 1.5909 -0.5996 C 0 0 0 0 0 0 -1.1459 0.4889 0.1642 C 0 0 1 0 0 0 -2.7113 0.6040 0.0329 C 0 0 2 0 0 0 -3.3927 -0.7489 0.3362 C 0 0 0 0 0 0 -4.5294 -1.1604 -0.2683 C 0 0 0 0 0 0 -5.2406 -0.3427 -1.2573 C 0 0 0 0 0 0 -6.2854 -0.7102 -1.7878 O 0 0 0 0 0 0 -4.6590 1.0156 -1.6277 C 0 0 0 0 0 0 -3.1401 1.0567 -1.3938 C 0 0 0 0 0 0 -3.2163 1.6664 1.0383 C 0 0 0 0 0 0 1.4801 -0.1160 -2.4115 C 0 0 0 0 0 0 3.2387 0.0207 -0.5693 C 0 0 2 0 0 0 3.9543 -1.2921 -0.9681 C 0 0 0 0 0 0 3.9911 -2.2671 -0.2173 O 0 0 0 0 0 0 4.6181 -1.3523 -2.3375 C 0 0 0 0 0 0 3.4490 0.2662 0.8231 O 0 0 0 0 0 0 4.6206 0.7572 1.2535 C 0 0 0 0 0 0 5.5660 1.0881 0.5394 O 0 0 0 0 0 0 4.6767 0.8925 2.7659 C 0 0 0 0 0 0 -3.6657 -0.9632 3.0506 H 0 0 0 0 0 0 -2.3296 -2.0521 3.3887 H 0 0 0 0 0 0 -1.9994 -0.4024 2.9105 H 0 0 0 0 0 0 -3.1914 -2.6530 1.2609 H 0 0 0 0 0 0 -0.5818 -2.1998 1.5954 H 0 0 0 0 0 0 -1.2481 -2.9476 0.1878 H 0 0 0 0 0 0 -0.9256 -1.1485 -1.2039 H 0 0 0 0 0 0 1.2169 -0.9574 0.9488 H 0 0 0 0 0 0 1.2371 -2.0112 -0.4295 H 0 0 0 0 0 0 1.3944 1.6439 0.5990 H 0 0 0 0 0 0 1.6474 2.2500 -1.0107 H 0 0 0 0 0 0 -0.6732 2.5721 -0.2347 H 0 0 0 0 0 0 -0.6084 1.5844 -1.6606 H 0 0 0 0 0 0 -0.8914 0.6346 1.2146 H 0 0 0 0 0 0 -4.9467 -2.1333 -0.0582 H 0 0 0 0 0 0 -5.1635 1.7794 -1.0372 H 0 0 0 0 0 0 -4.8857 1.2243 -2.6732 H 0 0 0 0 0 0 -2.8040 2.0730 -1.5983 H 0 0 0 0 0 0 -2.6589 0.4199 -2.1381 H 0 0 0 0 0 0 -4.3046 1.7191 1.0634 H 0 0 0 0 0 0 -2.8499 2.6615 0.7862 H 0 0 0 0 0 0 -2.8942 1.4617 2.0574 H 0 0 0 0 0 0 0.4344 -0.0352 -2.7023 H 0 0 0 0 0 0 2.0297 0.6305 -2.9859 H 0 0 0 0 0 0 1.8042 -1.0994 -2.7518 H 0 0 0 0 0 0 3.7124 0.8258 -1.1336 H 0 0 0 0 0 0 5.6993 -1.4186 -2.2194 H 0 0 0 0 0 0 4.2732 -2.2311 -2.8815 H 0 0 0 0 0 0 4.3871 -0.4637 -2.9238 H 0 0 0 0 0 0 4.5526 -0.0840 3.2334 H 0 0 0 0 0 0 5.6369 1.3061 3.0736 H 0 0 0 0 0 0 3.8836 1.5523 3.1159 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 11 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 M END > ZINC03814427 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_11_3_1_30 > 4_R_9_5_3_33 > 6_R_19_5_7_18 > 9_R_10_4_8_40 > 10_R_11_9_16_17 > 19_R_23_20_6_52 > 13.7301 > 7.68552e-05 > 1 $$$$ ZINC03814430 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 2.1119 -4.6076 1.1534 C 0 0 0 0 0 0 1.9395 -3.5625 0.0617 C 0 0 0 0 0 0 2.1997 -3.8168 -1.1125 O 0 0 0 0 0 0 1.3394 -1.9523 0.6263 S 0 0 0 0 0 0 1.2584 -1.0525 -0.9677 C 0 0 2 0 0 0 2.6379 -0.5102 -1.3639 C 0 0 0 0 0 0 3.0975 0.6125 -0.4451 C 0 0 0 0 0 0 4.2993 0.5388 0.1665 C 0 0 0 0 0 0 4.8201 1.6316 0.9936 C 0 0 0 0 0 0 5.8412 1.5284 1.6678 O 0 0 0 0 0 0 4.0658 2.9539 0.9696 C 0 0 0 0 0 0 2.5545 2.7022 0.8979 C 0 0 0 0 0 0 2.1164 1.7931 -0.2882 C 0 0 2 0 0 0 0.6712 1.2530 0.0061 C 0 0 2 0 0 0 0.2314 0.1044 -0.9553 C 0 0 2 0 0 0 -1.1973 -0.3617 -0.5901 C 0 0 2 0 0 0 -1.8351 -1.5167 -1.3703 C 0 0 0 0 0 0 -3.3484 -1.3677 -1.1097 C 0 0 0 0 0 0 -3.5298 -0.0475 -0.3156 C 0 0 1 0 0 0 -2.2450 0.7621 -0.6406 C 0 0 1 0 0 0 -1.8324 1.8321 0.3937 C 0 0 0 0 0 0 -0.4109 2.3707 0.1133 C 0 0 0 0 0 0 -2.3844 1.4117 -2.0489 C 0 0 0 0 0 0 -4.8730 0.6701 -0.5491 C 0 0 0 0 0 0 -5.8048 0.0958 0.5088 C 0 0 0 0 0 0 -4.8287 -0.3471 1.5793 C 0 0 0 0 0 0 -5.1543 -0.6206 2.7303 O 0 0 0 0 0 0 -3.5977 -0.3809 1.0673 O 0 0 0 0 0 0 2.1640 2.6259 -1.5911 C 0 0 0 0 0 0 1.1624 -4.7857 1.6575 H 0 0 0 0 0 0 2.4621 -5.5496 0.7313 H 0 0 0 0 0 0 2.8394 -4.2663 1.8894 H 0 0 0 0 0 0 0.9360 -1.7576 -1.7343 H 0 0 0 0 0 0 2.6022 -0.1297 -2.3847 H 0 0 0 0 0 0 3.3703 -1.3182 -1.3776 H 0 0 0 0 0 0 4.9401 -0.3193 0.0308 H 0 0 0 0 0 0 4.4035 3.5332 0.1109 H 0 0 0 0 0 0 4.3160 3.5258 1.8633 H 0 0 0 0 0 0 2.0416 3.6631 0.8598 H 0 0 0 0 0 0 2.2527 2.2472 1.8432 H 0 0 0 0 0 0 0.7093 0.8012 0.9987 H 0 0 0 0 0 0 0.2039 0.4931 -1.9714 H 0 0 0 0 0 0 -1.1497 -0.7017 0.4465 H 0 0 0 0 0 0 -1.4583 -2.4845 -1.0370 H 0 0 0 0 0 0 -1.6212 -1.4292 -2.4360 H 0 0 0 0 0 0 -3.8737 -1.3266 -2.0643 H 0 0 0 0 0 0 -3.7487 -2.2262 -0.5685 H 0 0 0 0 0 0 -2.5506 2.6522 0.4024 H 0 0 0 0 0 0 -1.8469 1.4122 1.4004 H 0 0 0 0 0 0 -0.1551 3.0632 0.9144 H 0 0 0 0 0 0 -0.4325 2.9719 -0.7932 H 0 0 0 0 0 0 -3.1196 2.2160 -2.0396 H 0 0 0 0 0 0 -1.4591 1.8525 -2.4130 H 0 0 0 0 0 0 -2.7058 0.6988 -2.8074 H 0 0 0 0 0 0 -4.7670 1.7413 -0.3739 H 0 0 0 0 0 0 -5.2544 0.5390 -1.5617 H 0 0 0 0 0 0 -6.3479 -0.7745 0.1411 H 0 0 0 0 0 0 -6.5151 0.8294 0.8896 H 0 0 0 0 0 0 1.6092 3.5596 -1.5037 H 0 0 0 0 0 0 3.1886 2.8964 -1.8482 H 0 0 0 0 0 0 1.7566 2.0867 -2.4450 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 > ZINC03814430 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_15_6_33 > 13_R_7_14_12_29 > 14_S_13_15_22_41 > 15_R_5_16_14_42 > 16_S_20_15_17_43 > 19_S_28_20_24_18 > 20_S_19_16_21_23 > 32.5624 > 6.29716e-05 > 1 $$$$ ZINC03814428 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -3.6765 1.3254 1.4637 C 0 0 0 0 0 0 -3.6769 0.6502 0.0654 C 0 0 2 0 0 0 -4.2050 1.6712 -0.9821 C 0 0 0 0 0 0 -5.6794 2.0815 -0.7891 C 0 0 0 0 0 0 -6.5939 0.8718 -0.6281 C 0 0 0 0 0 0 -7.6828 0.8094 -1.1919 O 0 0 0 0 0 0 -6.1063 -0.2405 0.2952 C 0 0 0 0 0 0 -4.6283 -0.5883 0.0235 C 0 0 2 0 0 0 -4.1463 -1.7345 0.9301 C 0 0 0 0 0 0 -2.7343 -2.1844 0.5391 C 0 0 0 0 0 0 -1.7367 -1.0126 0.5684 C 0 0 2 0 0 0 -2.2379 0.1649 -0.3286 C 0 0 2 0 0 0 -1.1767 1.3008 -0.4396 C 0 0 0 0 0 0 0.2319 0.7905 -0.8213 C 0 0 0 0 0 0 0.7005 -0.3228 0.1326 C 0 0 1 0 0 0 -0.3405 -1.4510 0.0830 C 0 0 1 0 0 0 0.3549 -2.6408 0.7533 C 0 0 0 0 0 0 1.8392 -2.4682 0.3715 C 0 0 0 0 0 0 1.9394 -1.1033 -0.3452 C 0 0 2 0 0 0 3.1522 -0.4170 -0.0696 O 0 0 0 0 0 0 4.2449 -0.6290 -0.8279 C 0 0 0 0 0 0 4.2777 -1.4198 -1.7727 O 0 0 0 0 0 0 5.4142 0.1928 -0.4004 C 0 0 0 0 0 0 5.3383 1.0908 0.6927 C 0 0 0 0 0 0 6.4612 1.8532 1.0711 C 0 0 0 0 0 0 7.6710 1.7273 0.3629 C 0 0 0 0 0 0 7.7580 0.8382 -0.7246 C 0 0 0 0 0 0 6.6355 0.0757 -1.1034 C 0 0 0 0 0 0 0.9430 0.2491 1.5593 C 0 0 0 0 0 0 -3.2696 0.6832 2.2423 H 0 0 0 0 0 0 -3.0890 2.2427 1.4674 H 0 0 0 0 0 0 -4.6766 1.6060 1.7894 H 0 0 0 0 0 0 -3.6066 2.5812 -0.9644 H 0 0 0 0 0 0 -4.0899 1.2595 -1.9861 H 0 0 0 0 0 0 -6.0202 2.6733 -1.6387 H 0 0 0 0 0 0 -5.7881 2.7097 0.0942 H 0 0 0 0 0 0 -6.7341 -1.1181 0.1404 H 0 0 0 0 0 0 -6.2519 0.0719 1.3284 H 0 0 0 0 0 0 -4.6001 -0.9806 -0.9958 H 0 0 0 0 0 0 -4.1683 -1.4334 1.9776 H 0 0 0 0 0 0 -4.8261 -2.5836 0.8468 H 0 0 0 0 0 0 -2.4083 -2.9741 1.2169 H 0 0 0 0 0 0 -2.7576 -2.6268 -0.4579 H 0 0 0 0 0 0 -1.6550 -0.6827 1.6021 H 0 0 0 0 0 0 -2.3214 -0.2450 -1.3370 H 0 0 0 0 0 0 -1.4776 2.0272 -1.1931 H 0 0 0 0 0 0 -1.1131 1.8561 0.4942 H 0 0 0 0 0 0 0.2094 0.4159 -1.8457 H 0 0 0 0 0 0 0.9463 1.6148 -0.8196 H 0 0 0 0 0 0 -0.4621 -1.7404 -0.9641 H 0 0 0 0 0 0 -0.0479 -3.5947 0.4113 H 0 0 0 0 0 0 0.2320 -2.5996 1.8362 H 0 0 0 0 0 0 2.1897 -3.2693 -0.2802 H 0 0 0 0 0 0 2.4571 -2.4869 1.2700 H 0 0 0 0 0 0 1.8369 -1.2657 -1.4201 H 0 0 0 0 0 0 4.4209 1.2052 1.2521 H 0 0 0 0 0 0 6.3938 2.5355 1.9062 H 0 0 0 0 0 0 8.5318 2.3121 0.6535 H 0 0 0 0 0 0 8.6857 0.7399 -1.2697 H 0 0 0 0 0 0 6.7154 -0.6038 -1.9408 H 0 0 0 0 0 0 0.0486 0.6771 2.0070 H 0 0 0 0 0 0 1.3120 -0.5055 2.2529 H 0 0 0 0 0 0 1.6883 1.0444 1.5355 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 8 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 M END > ZINC03814428 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_12_8_3_1 > 8_S_2_7_9_39 > 11_R_16_12_10_44 > 12_S_2_11_13_45 > 15_S_19_16_14_29 > 16_S_15_11_17_50 > 19_S_20_15_18_55 > 44.4659 > 0.000116156 > 1 $$$$ ZINC03814423 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -5.0422 1.8707 -0.6732 C 0 0 0 0 0 0 -4.5920 0.4707 -1.0808 C 0 0 0 0 0 0 -5.1638 -0.1028 -2.0075 O 0 0 0 0 0 0 -3.3918 -0.1783 -0.3243 C 0 0 1 0 0 0 -3.3383 -1.7399 -0.4177 C 0 0 0 0 0 0 -1.8514 -2.1556 -0.4531 C 0 0 0 0 0 0 -1.0879 -0.8440 -0.2625 C 0 0 2 0 0 0 -1.9926 0.2187 -0.9263 C 0 0 2 0 0 0 -1.4460 1.6246 -0.5573 C 0 0 0 0 0 0 0.0528 1.7834 -0.9159 C 0 0 0 0 0 0 0.9232 0.6535 -0.3024 C 0 0 1 0 0 0 0.3862 -0.7497 -0.7027 C 0 0 1 0 0 0 1.2569 -1.8539 -0.1274 C 0 0 0 0 0 0 2.5054 -1.6716 0.3394 C 0 0 0 0 0 0 3.1397 -0.3509 0.2980 C 0 0 0 0 0 0 4.3001 -0.1602 0.9690 C 0 0 0 0 0 0 4.9889 1.1333 1.0430 C 0 0 0 0 0 0 6.1199 1.2416 1.5087 O 0 0 0 0 0 0 4.2600 2.3599 0.5890 C 0 0 2 0 0 0 2.9558 2.6749 1.2978 C 0 0 0 0 0 0 2.9462 2.1647 -0.1240 C 0 0 2 0 0 0 2.4608 0.7679 -0.5227 C 0 0 2 0 0 0 2.8428 0.5617 -2.0069 C 0 0 0 0 0 0 3.3389 -3.0578 0.9545 Cl 0 0 0 0 0 0 -1.9969 0.0966 -2.4860 C 0 0 0 0 0 0 -3.3681 0.2253 1.0627 O 0 0 0 0 0 0 -4.3816 0.0177 1.9350 C 0 0 0 0 0 0 -5.4507 -0.5355 1.6917 O 0 0 0 0 0 0 -4.0678 0.5572 3.3204 C 0 0 0 0 0 0 -4.2559 2.3922 -0.1293 H 0 0 0 0 0 0 -5.2979 2.4522 -1.5583 H 0 0 0 0 0 0 -5.9237 1.8034 -0.0362 H 0 0 0 0 0 0 -3.8559 -2.2248 0.4091 H 0 0 0 0 0 0 -3.8266 -2.1063 -1.3215 H 0 0 0 0 0 0 -1.6069 -2.6130 -1.4126 H 0 0 0 0 0 0 -1.6145 -2.8795 0.3273 H 0 0 0 0 0 0 -1.0800 -0.6657 0.8150 H 0 0 0 0 0 0 -2.0285 2.4025 -1.0518 H 0 0 0 0 0 0 -1.5522 1.8076 0.5122 H 0 0 0 0 0 0 0.1821 1.8191 -1.9965 H 0 0 0 0 0 0 0.3814 2.7557 -0.5497 H 0 0 0 0 0 0 0.7814 0.7438 0.7770 H 0 0 0 0 0 0 0.4452 -0.8850 -1.7805 H 0 0 0 0 0 0 0.8314 -2.8465 -0.1101 H 0 0 0 0 0 0 4.7661 -0.9588 1.5246 H 0 0 0 0 0 0 4.8740 3.1855 0.2354 H 0 0 0 0 0 0 2.6181 2.0014 2.0839 H 0 0 0 0 0 0 2.7174 3.7243 1.4568 H 0 0 0 0 0 0 2.7105 2.9252 -0.8665 H 0 0 0 0 0 0 2.5981 -0.4365 -2.3690 H 0 0 0 0 0 0 3.9161 0.6902 -2.1531 H 0 0 0 0 0 0 2.3443 1.2776 -2.6600 H 0 0 0 0 0 0 -2.4014 -0.8542 -2.8323 H 0 0 0 0 0 0 -2.6039 0.8774 -2.9449 H 0 0 0 0 0 0 -1.0120 0.1933 -2.9357 H 0 0 0 0 0 0 -3.9123 1.6348 3.2796 H 0 0 0 0 0 0 -4.8927 0.3501 4.0020 H 0 0 0 0 0 0 -3.1665 0.0869 3.7126 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 8 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 25 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 40 1 0 0 0 10 41 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 M END > ZINC03814423 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 4_R_26_2_8_5 > 7_S_8_12_6_37 > 8_S_4_7_9_25 > 11_S_22_12_10_42 > 12_R_13_7_11_43 > 19_R_17_21_20_46 > 21_S_22_19_20_49 > 22_S_15_21_11_23 > 45.5447 > 9.56176e-05 > 1 $$$$ ZINC03814363 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 3.3300 -1.9775 1.5158 C 0 0 0 0 0 0 2.8745 -0.5245 1.3976 C 0 0 0 0 0 0 2.2661 -0.0144 2.3383 O 0 0 0 0 0 0 3.2141 0.2711 0.0948 C 0 0 2 0 0 0 3.2760 1.7927 0.3792 C 0 0 0 0 0 0 1.8498 2.3364 0.2121 C 0 0 0 0 0 0 1.0483 1.2978 -0.6068 C 0 0 1 0 0 0 2.0962 0.2120 -1.0183 C 0 0 2 0 0 0 1.4785 -1.1969 -1.2911 C 0 0 0 0 0 0 0.2549 -1.5789 -0.4429 C 0 0 0 0 0 0 -0.8105 -0.4655 -0.5148 C 0 0 2 0 0 0 -0.1940 0.7787 0.1671 C 0 0 2 0 0 0 -1.2248 1.8724 0.3924 C 0 0 0 0 0 0 -2.5529 1.7103 0.2812 C 0 0 0 0 0 0 -3.1252 0.4058 -0.0491 C 0 0 0 0 0 0 -4.4319 0.3453 -0.3981 C 0 0 0 0 0 0 -5.0986 -0.8953 -0.7932 C 0 0 0 0 0 0 -6.3206 -1.0168 -0.7865 O 0 0 0 0 0 0 -4.2417 -2.0276 -1.2536 C 0 0 2 0 0 0 -3.7880 -3.0275 -0.2310 C 0 0 0 0 0 0 -2.7977 -2.0172 -0.7935 C 0 0 2 0 0 0 -2.2234 -0.8471 0.0388 C 0 0 1 0 0 0 -2.1171 -1.2655 1.5269 C 0 0 0 0 0 0 -3.5530 3.0914 0.5789 Cl 0 0 0 0 0 0 2.6893 0.6645 -2.3884 C 0 0 0 0 0 0 4.4403 -0.2165 -0.4847 O 0 0 0 0 0 0 5.6439 -0.1340 0.1270 C 0 0 0 0 0 0 5.8660 0.3478 1.2347 O 0 0 0 0 0 0 6.7611 -0.7247 -0.7167 C 0 0 0 0 0 0 4.2168 -2.0328 2.1467 H 0 0 0 0 0 0 2.5438 -2.5777 1.9723 H 0 0 0 0 0 0 3.5694 -2.4015 0.5423 H 0 0 0 0 0 0 3.6728 2.0191 1.3706 H 0 0 0 0 0 0 3.9417 2.2871 -0.3276 H 0 0 0 0 0 0 1.8609 3.3104 -0.2781 H 0 0 0 0 0 0 1.4127 2.4867 1.2002 H 0 0 0 0 0 0 0.6629 1.7829 -1.5055 H 0 0 0 0 0 0 1.1432 -1.2478 -2.3280 H 0 0 0 0 0 0 2.2458 -1.9672 -1.2182 H 0 0 0 0 0 0 -0.1230 -2.5329 -0.8054 H 0 0 0 0 0 0 0.5375 -1.7634 0.5924 H 0 0 0 0 0 0 -0.9601 -0.2176 -1.5682 H 0 0 0 0 0 0 0.1238 0.4969 1.1685 H 0 0 0 0 0 0 -0.8448 2.8454 0.6668 H 0 0 0 0 0 0 -5.0506 1.2281 -0.4305 H 0 0 0 0 0 0 -4.4368 -2.3974 -2.2578 H 0 0 0 0 0 0 -3.6859 -4.0596 -0.5591 H 0 0 0 0 0 0 -4.1802 -2.9101 0.7766 H 0 0 0 0 0 0 -2.1241 -2.4005 -1.5551 H 0 0 0 0 0 0 -1.6121 -0.5177 2.1368 H 0 0 0 0 0 0 -3.0993 -1.3973 1.9799 H 0 0 0 0 0 0 -1.5740 -2.2032 1.6460 H 0 0 0 0 0 0 3.4212 -0.0477 -2.7712 H 0 0 0 0 0 0 1.9148 0.7502 -3.1515 H 0 0 0 0 0 0 3.1792 1.6361 -2.3387 H 0 0 0 0 0 0 7.7198 -0.6021 -0.2131 H 0 0 0 0 0 0 6.5880 -1.7878 -0.8811 H 0 0 0 0 0 0 6.8094 -0.2232 -1.6828 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 8 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 25 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 40 1 0 0 0 10 41 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 M END > ZINC03814363 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_26_2_8_5 > 7_R_8_12_6_37 > 8_S_4_7_9_25 > 11_R_22_12_10_42 > 12_S_13_7_11_43 > 19_R_17_21_20_46 > 21_S_22_19_20_49 > 22_R_15_21_11_23 > 49.8231 > 6.76078e-05 > 1 $$$$