ZINC03814311 3D Structure written by MMmdl. 19 20 0 0 1 0 999 V2000 -2.5933 0.0390 0.0226 C 0 0 0 0 0 0 -1.9556 -1.1292 0.1229 N 0 0 0 0 0 0 -0.5994 -0.8961 -0.0256 C 0 0 0 0 0 0 -0.5045 0.4682 -0.2326 C 0 0 0 0 0 0 -1.7748 1.0611 -0.1874 N 0 0 0 0 0 0 0.7185 1.3024 -0.4286 C 0 0 2 0 0 0 1.9124 0.7158 0.3215 C 0 0 0 0 0 0 2.2765 -0.6006 -0.1803 N 0 0 0 0 0 0 1.5348 -1.7697 -0.0402 C 0 0 0 0 0 0 0.2566 -1.9725 0.0633 N 0 0 0 0 0 0 0.3782 2.5526 0.1098 O 0 0 0 0 0 0 -3.6654 0.1431 0.1094 H 0 0 0 0 0 0 -2.3827 -2.0275 0.2897 H 0 0 0 0 0 0 0.9381 1.4139 -1.4911 H 0 0 0 0 0 0 1.6850 0.6436 1.3865 H 0 0 0 0 0 0 2.7697 1.3823 0.2257 H 0 0 0 0 0 0 3.2631 -0.6734 -0.3755 H 0 0 0 0 0 0 2.1859 -2.6455 -0.0116 H 0 0 0 0 0 0 -0.5770 2.5076 0.1227 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 11 19 1 0 0 0 M END > ZINC03814311 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_11_4_7_14 > -4.74765 > 9.51105e-05 > 1 $$$$ ZINC03814309 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 6.6852 -0.2060 -0.2905 C 0 0 0 0 0 0 5.3541 -0.7918 0.1941 C 0 0 0 0 0 0 4.1431 0.0082 -0.3066 C 0 0 0 0 0 0 2.8101 -0.5787 0.1792 C 0 0 0 0 0 0 1.5987 0.2212 -0.3214 C 0 0 0 0 0 0 0.2642 -0.3689 0.1691 C 0 0 0 0 0 0 -0.9922 0.3419 -0.3878 C 0 0 2 0 0 0 -1.1971 1.7710 0.1871 C 0 0 1 0 0 0 -2.3278 2.5600 -0.4894 C 0 0 0 0 0 0 -1.4907 1.7159 1.5697 O 0 0 0 0 0 0 -2.1761 -0.4942 -0.2034 N 0 0 0 0 0 0 -2.5702 -1.2169 0.9084 C 0 0 0 0 0 0 -3.7609 -1.7684 0.5308 C 0 0 0 0 0 0 -4.0444 -1.3555 -0.7683 N 0 0 0 0 0 0 -3.0894 -0.5943 -1.1991 N 0 0 0 0 0 0 6.8171 0.8183 0.0594 H 0 0 0 0 0 0 7.5262 -0.7931 0.0797 H 0 0 0 0 0 0 6.7408 -0.1983 -1.3795 H 0 0 0 0 0 0 5.3503 -0.8199 1.2846 H 0 0 0 0 0 0 5.2745 -1.8270 -0.1405 H 0 0 0 0 0 0 4.1525 0.0361 -1.3972 H 0 0 0 0 0 0 4.2284 1.0429 0.0289 H 0 0 0 0 0 0 2.8019 -0.6052 1.2699 H 0 0 0 0 0 0 2.7271 -1.6140 -0.1549 H 0 0 0 0 0 0 1.6089 0.2462 -1.4119 H 0 0 0 0 0 0 1.6961 1.2539 0.0141 H 0 0 0 0 0 0 0.2416 -0.3619 1.2594 H 0 0 0 0 0 0 0.2294 -1.4185 -0.1269 H 0 0 0 0 0 0 -0.8434 0.4402 -1.4652 H 0 0 0 0 0 0 -0.2785 2.3449 0.0660 H 0 0 0 0 0 0 -3.3022 2.0925 -0.3439 H 0 0 0 0 0 0 -2.3876 3.5737 -0.0914 H 0 0 0 0 0 0 -2.1580 2.6418 -1.5633 H 0 0 0 0 0 0 -2.3111 1.2547 1.6756 H 0 0 0 0 0 0 -1.9936 -1.2772 1.8204 H 0 0 0 0 0 0 -4.4337 -2.4171 1.0755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 M END > ZINC03814309 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_11_8_6_29 > 8_R_10_7_9_30 > 12.4924 > 0.000101014 > 1 $$$$ ZINC03814310 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -6.6908 0.2527 -0.2256 C 0 0 0 0 0 0 -5.3510 0.7973 0.2824 C 0 0 0 0 0 0 -4.1503 0.0278 -0.2861 C 0 0 0 0 0 0 -2.8087 0.5738 0.2234 C 0 0 0 0 0 0 -1.6073 -0.1955 -0.3447 C 0 0 0 0 0 0 -0.2647 0.3535 0.1694 C 0 0 0 0 0 0 0.9791 -0.3293 -0.4474 C 0 0 2 0 0 0 1.1912 -1.7839 0.0474 C 0 0 1 0 0 0 2.2866 -2.5426 -0.7154 C 0 0 0 0 0 0 1.5449 -1.7927 1.4158 O 0 0 0 0 0 0 2.1721 0.4790 -0.2365 N 0 0 0 0 0 0 2.6115 1.1058 0.8687 C 0 0 0 0 0 0 3.7866 1.7234 0.7344 N 0 0 0 0 0 0 4.1615 1.4909 -0.5752 N 0 0 0 0 0 0 3.1725 0.7575 -1.0883 C 0 0 0 0 0 0 -7.5242 0.8170 0.1941 H 0 0 0 0 0 0 -6.7591 0.3202 -1.3118 H 0 0 0 0 0 0 -6.8246 -0.7926 0.0548 H 0 0 0 0 0 0 -5.3347 0.7504 1.3723 H 0 0 0 0 0 0 -5.2696 1.8528 0.0190 H 0 0 0 0 0 0 -4.1725 0.0750 -1.3758 H 0 0 0 0 0 0 -4.2377 -1.0270 -0.0211 H 0 0 0 0 0 0 -2.7884 0.5252 1.3133 H 0 0 0 0 0 0 -2.7242 1.6294 -0.0394 H 0 0 0 0 0 0 -1.7071 -1.2481 -0.0796 H 0 0 0 0 0 0 -1.6305 -0.1457 -1.4342 H 0 0 0 0 0 0 -0.2301 1.4206 -0.0565 H 0 0 0 0 0 0 -0.2324 0.2742 1.2573 H 0 0 0 0 0 0 0.8186 -0.3642 -1.5264 H 0 0 0 0 0 0 0.2621 -2.3442 -0.0597 H 0 0 0 0 0 0 3.2699 -2.0877 -0.5932 H 0 0 0 0 0 0 2.3577 -3.5742 -0.3678 H 0 0 0 0 0 0 2.0663 -2.5766 -1.7827 H 0 0 0 0 0 0 2.4415 -1.5041 1.5051 H 0 0 0 0 0 0 2.0668 1.1003 1.8022 H 0 0 0 0 0 0 3.1885 0.4050 -2.1096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 36 1 0 0 0 M END > ZINC03814310 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_11_8_6_29 > 8_R_10_7_9_30 > 2.83042 > 6.25347e-05 > 1 $$$$ ZINC03814301 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -6.6750 0.2708 -0.2009 C 0 0 0 0 0 0 -5.3290 0.8268 0.2776 C 0 0 0 0 0 0 -4.1361 0.0299 -0.2693 C 0 0 0 0 0 0 -2.7883 0.5873 0.2105 C 0 0 0 0 0 0 -1.5947 -0.2095 -0.3359 C 0 0 0 0 0 0 -0.2457 0.3507 0.1492 C 0 0 0 0 0 0 0.9918 -0.3558 -0.4533 C 0 0 2 0 0 0 1.1867 -1.8096 0.0576 C 0 0 1 0 0 0 2.3192 -2.5653 -0.6525 C 0 0 0 0 0 0 1.4697 -1.8289 1.4430 O 0 0 0 0 0 0 2.1926 0.4525 -0.2674 N 0 0 0 0 0 0 3.1444 0.7702 -1.2317 C 0 0 0 0 0 0 4.1130 1.5197 -0.6043 C 0 0 0 0 0 0 3.7842 1.6689 0.7393 N 0 0 0 0 0 0 2.6350 1.0200 0.8656 C 0 0 0 0 0 0 -6.8122 -0.7625 0.1195 H 0 0 0 0 0 0 -7.5025 0.8550 0.2027 H 0 0 0 0 0 0 -6.7500 0.2978 -1.2884 H 0 0 0 0 0 0 -5.3055 0.8207 1.3683 H 0 0 0 0 0 0 -5.2436 1.8711 -0.0259 H 0 0 0 0 0 0 -4.1650 0.0361 -1.3598 H 0 0 0 0 0 0 -4.2270 -1.0137 0.0358 H 0 0 0 0 0 0 -2.7606 0.5795 1.3013 H 0 0 0 0 0 0 -2.6996 1.6317 -0.0923 H 0 0 0 0 0 0 -1.6241 -0.2007 -1.4263 H 0 0 0 0 0 0 -1.6973 -1.2507 -0.0299 H 0 0 0 0 0 0 -0.2056 0.3076 1.2386 H 0 0 0 0 0 0 -0.2053 1.4093 -0.1121 H 0 0 0 0 0 0 0.8260 -0.4096 -1.5304 H 0 0 0 0 0 0 0.2656 -2.3716 -0.0975 H 0 0 0 0 0 0 3.2913 -2.0987 -0.4899 H 0 0 0 0 0 0 2.3836 -3.5948 -0.2981 H 0 0 0 0 0 0 2.1469 -2.6025 -1.7284 H 0 0 0 0 0 0 2.3436 -1.4928 1.5804 H 0 0 0 0 0 0 3.0642 0.4471 -2.2591 H 0 0 0 0 0 0 5.0151 1.9550 -1.0106 H 0 0 0 0 0 0 2.1088 0.9480 1.8071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 15 37 1 0 0 0 M END > ZINC03814301 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_11_8_6_29 > 8_R_10_7_9_30 > 11.738 > 0.000115831 > 1 $$$$ ZINC03814300 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 6.6781 0.2843 0.0989 C 0 0 0 0 0 0 5.3253 0.7865 -0.4184 C 0 0 0 0 0 0 4.1405 0.0536 0.2267 C 0 0 0 0 0 0 2.7861 0.5572 -0.2922 C 0 0 0 0 0 0 1.6005 -0.1752 0.3525 C 0 0 0 0 0 0 0.2449 0.3295 -0.1734 C 0 0 0 0 0 0 -0.9857 -0.3004 0.5198 C 0 0 2 0 0 0 -1.1484 -1.8223 0.2586 C 0 0 1 0 0 0 -2.3650 -2.4411 0.9645 C 0 0 0 0 0 0 -1.2776 -2.0810 -1.1273 O 0 0 0 0 0 0 -2.1910 0.4451 0.1811 N 0 0 0 0 0 0 -2.8697 0.5612 -0.9635 C 0 0 0 0 0 0 -3.9145 1.3654 -0.8319 N 0 0 0 0 0 0 -3.8446 1.7606 0.4926 N 0 0 0 0 0 0 -2.8216 1.2233 1.0971 N 0 0 0 0 0 0 6.7675 0.4276 1.1762 H 0 0 0 0 0 0 6.8125 -0.7773 -0.1107 H 0 0 0 0 0 0 7.4996 0.8219 -0.3756 H 0 0 0 0 0 0 5.2875 0.6641 -1.5018 H 0 0 0 0 0 0 5.2432 1.8574 -0.2271 H 0 0 0 0 0 0 4.1841 0.1775 1.3098 H 0 0 0 0 0 0 4.2287 -1.0168 0.0348 H 0 0 0 0 0 0 2.7441 0.4338 -1.3755 H 0 0 0 0 0 0 2.7008 1.6281 -0.1011 H 0 0 0 0 0 0 1.6433 -0.0477 1.4351 H 0 0 0 0 0 0 1.6999 -1.2435 0.1595 H 0 0 0 0 0 0 0.1855 0.1687 -1.2508 H 0 0 0 0 0 0 0.2046 1.4108 -0.0311 H 0 0 0 0 0 0 -0.8410 -0.1777 1.5947 H 0 0 0 0 0 0 -0.2563 -2.3387 0.6145 H 0 0 0 0 0 0 -3.3062 -2.0282 0.5984 H 0 0 0 0 0 0 -2.4028 -3.5212 0.8208 H 0 0 0 0 0 0 -2.3254 -2.2580 2.0390 H 0 0 0 0 0 0 -1.2292 -3.0156 -1.2737 H 0 0 0 0 0 0 -2.6009 0.0655 -1.8844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 M END > ZINC03814300 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_11_8_6_29 > 8_R_10_7_9_30 > 11.4318 > 4.50924e-05 > 1 $$$$ ZINC03814299 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -6.6766 -0.2391 0.3007 C 0 0 0 0 0 0 -5.3411 -0.8325 -0.1619 C 0 0 0 0 0 0 -4.1360 -0.0078 0.3120 C 0 0 0 0 0 0 -2.7986 -0.6026 -0.1517 C 0 0 0 0 0 0 -1.5930 0.2221 0.3220 C 0 0 0 0 0 0 -0.2542 -0.3754 -0.1468 C 0 0 0 0 0 0 0.9971 0.3569 0.3916 C 0 0 2 0 0 0 1.1866 1.7807 -0.2008 C 0 0 1 0 0 0 2.3298 2.5716 0.4514 C 0 0 0 0 0 0 1.4416 1.7311 -1.5930 O 0 0 0 0 0 0 2.1847 -0.4711 0.2131 N 0 0 0 0 0 0 2.6718 -1.0732 -0.8743 C 0 0 0 0 0 0 3.8078 -1.7234 -0.6626 N 0 0 0 0 0 0 3.9723 -1.4755 0.6709 C 0 0 0 0 0 0 3.0324 -0.7204 1.2408 N 0 0 0 0 0 0 -6.8147 0.7716 -0.0847 H 0 0 0 0 0 0 -7.5133 -0.8441 -0.0498 H 0 0 0 0 0 0 -6.7336 -0.1939 1.3887 H 0 0 0 0 0 0 -5.3357 -0.8984 -1.2508 H 0 0 0 0 0 0 -5.2552 -1.8550 0.2085 H 0 0 0 0 0 0 -4.1468 0.0577 1.4010 H 0 0 0 0 0 0 -4.2275 1.0141 -0.0592 H 0 0 0 0 0 0 -2.7888 -0.6668 -1.2409 H 0 0 0 0 0 0 -2.7094 -1.6251 0.2182 H 0 0 0 0 0 0 -1.6969 1.2418 -0.0491 H 0 0 0 0 0 0 -1.6040 0.2844 1.4111 H 0 0 0 0 0 0 -0.2150 -1.4153 0.1813 H 0 0 0 0 0 0 -0.2282 -0.4014 -1.2370 H 0 0 0 0 0 0 0.8552 0.4689 1.4683 H 0 0 0 0 0 0 0.2684 2.3498 -0.0562 H 0 0 0 0 0 0 3.2981 2.0910 0.3073 H 0 0 0 0 0 0 2.3932 3.5816 0.0447 H 0 0 0 0 0 0 2.1707 2.6636 1.5264 H 0 0 0 0 0 0 2.3707 1.6159 -1.7291 H 0 0 0 0 0 0 2.1871 -1.0264 -1.8395 H 0 0 0 0 0 0 4.8127 -1.8534 1.2353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 M END > ZINC03814299 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_11_8_6_29 > 8_R_10_7_9_30 > 16.5116 > 8.93217e-05 > 1 $$$$ ZINC03814297 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 6.2547 -2.2498 -0.0210 C 0 0 0 0 0 0 5.5301 -0.9346 0.2870 C 0 0 0 0 0 0 4.0708 -0.9426 -0.1900 C 0 0 0 0 0 0 3.3443 0.3742 0.1187 C 0 0 0 0 0 0 1.8848 0.3629 -0.3579 C 0 0 0 0 0 0 1.1519 1.6805 -0.0456 C 0 0 0 0 0 0 -0.2991 1.7388 -0.5761 C 0 0 2 0 0 0 -0.9662 3.1217 -0.3480 C 0 0 1 0 0 0 -2.4184 3.1972 -0.8419 C 0 0 0 0 0 0 -0.9664 3.4732 1.0222 O 0 0 0 0 0 0 -1.1008 0.6197 -0.0897 N 0 0 0 0 0 0 -1.4957 -0.4952 -0.8227 C 0 0 0 0 0 0 -2.2049 -1.3021 0.0343 C 0 0 0 0 0 0 -2.2555 -0.7169 1.3025 N 0 0 0 0 0 0 -1.5791 0.4164 1.1496 C 0 0 0 0 0 0 -2.8305 -2.6069 -0.3009 C 0 0 0 0 0 0 -2.7834 -3.1397 -1.4042 O 0 0 0 0 0 0 -3.4548 -3.1406 0.7353 N 0 0 0 0 0 0 7.2870 -2.2166 0.3284 H 0 0 0 0 0 0 5.7667 -3.0937 0.4677 H 0 0 0 0 0 0 6.2741 -2.4490 -1.0930 H 0 0 0 0 0 0 6.0667 -0.1103 -0.1846 H 0 0 0 0 0 0 5.5642 -0.7496 1.3616 H 0 0 0 0 0 0 3.5391 -1.7701 0.2826 H 0 0 0 0 0 0 4.0409 -1.1317 -1.2641 H 0 0 0 0 0 0 3.8768 1.2010 -0.3535 H 0 0 0 0 0 0 3.3743 0.5603 1.1933 H 0 0 0 0 0 0 1.8548 0.1753 -1.4321 H 0 0 0 0 0 0 1.3639 -0.4722 0.1131 H 0 0 0 0 0 0 1.1540 1.8311 1.0344 H 0 0 0 0 0 0 1.7168 2.5108 -0.4709 H 0 0 0 0 0 0 -0.2383 1.6136 -1.6585 H 0 0 0 0 0 0 -0.3874 3.8788 -0.8799 H 0 0 0 0 0 0 -3.0723 2.5207 -0.2904 H 0 0 0 0 0 0 -2.8193 4.2044 -0.7245 H 0 0 0 0 0 0 -2.4878 2.9362 -1.8980 H 0 0 0 0 0 0 -0.0737 3.6078 1.3048 H 0 0 0 0 0 0 -1.2562 -0.6411 -1.8657 H 0 0 0 0 0 0 -1.4252 1.1102 1.9633 H 0 0 0 0 0 0 -3.4085 -2.5841 1.5793 H 0 0 0 0 0 0 -3.9273 -4.0224 0.6600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 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 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 11 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 M END > ZINC03814297 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_11_8_6_32 > 8_R_10_7_9_33 > -22.0533 > 5.1227e-05 > 1 $$$$ ZINC03814307 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.0240 0.3573 -0.3212 C 0 0 0 0 0 0 -3.0089 -0.4663 0.1779 C 0 0 0 0 0 0 -2.4852 -1.7374 0.3919 N 0 0 0 0 0 0 -1.2140 -1.6255 0.0192 C 0 0 0 0 0 0 -0.8646 -0.4026 -0.4070 N 0 0 0 0 0 0 0.4627 0.0292 -0.9346 C 0 0 1 0 0 0 0.8012 1.4504 -0.5134 C 0 0 0 0 0 0 2.3166 1.4339 -0.6312 C 0 0 2 0 0 0 2.6977 -0.0644 -0.4829 C 0 0 2 0 0 0 1.4485 -0.7419 -0.3403 O 0 0 0 0 0 0 3.5877 -0.4210 0.7233 C 0 0 0 0 0 0 4.1449 -1.7146 0.5610 O 0 0 0 0 0 0 2.8806 2.3036 0.3344 O 0 0 0 0 0 0 -4.4483 -0.1623 0.4771 C 0 0 0 0 0 0 -4.7087 1.1541 0.0265 O 0 0 0 0 0 0 -2.0734 1.3951 -0.6114 H 0 0 0 0 0 0 -0.5173 -2.4510 0.0531 H 0 0 0 0 0 0 0.4164 -0.1256 -2.0142 H 0 0 0 0 0 0 0.3094 2.1858 -1.1506 H 0 0 0 0 0 0 0.4878 1.5929 0.5230 H 0 0 0 0 0 0 2.6121 1.7737 -1.6253 H 0 0 0 0 0 0 3.1756 -0.3922 -1.4080 H 0 0 0 0 0 0 4.4174 0.2823 0.8037 H 0 0 0 0 0 0 3.0184 -0.3563 1.6512 H 0 0 0 0 0 0 4.5665 -1.9621 1.3693 H 0 0 0 0 0 0 2.5838 3.1845 0.1621 H 0 0 0 0 0 0 -5.1093 -0.8649 -0.0318 H 0 0 0 0 0 0 -4.6475 -0.2344 1.5469 H 0 0 0 0 0 0 -5.6160 1.3487 0.2019 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 M END > ZINC03814307 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_10_5_7_18 > 8_R_13_9_7_21 > 9_R_10_8_11_22 > 37.7218 > 0.000136116 > 1 $$$$ ZINC03814312 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.8343 -1.6962 1.4874 C 0 0 0 0 0 0 -1.7397 -0.4850 0.6125 C 0 0 0 0 0 0 -2.7264 0.2493 -0.0146 C 0 0 0 0 0 0 -2.1431 1.2906 -0.7372 N 0 0 0 0 0 0 -0.8476 1.1638 -0.4932 C 0 0 0 0 0 0 -0.5278 0.1249 0.2909 N 0 0 0 0 0 0 0.8402 -0.3014 0.7169 C 0 0 1 0 0 0 1.3428 -1.4393 -0.1817 C 0 0 1 0 0 0 2.6261 -0.8657 -0.7869 C 0 0 1 0 0 0 2.9879 0.2833 0.1656 C 0 0 2 0 0 0 1.7105 0.7741 0.5416 O 0 0 0 0 0 0 3.7899 1.4194 -0.4949 C 0 0 0 0 0 0 4.4777 2.1697 0.4864 O 0 0 0 0 0 0 3.6376 -1.8720 -0.8504 O 0 0 0 0 0 0 1.7062 -2.5808 0.5616 O 0 0 0 0 0 0 -4.2201 0.0527 0.0062 C 0 0 2 0 0 0 -4.7705 -0.3280 -1.3712 C 0 0 0 0 0 0 -4.7874 1.2767 0.4255 O 0 0 0 0 0 0 -1.0549 -2.4203 1.2476 H 0 0 0 0 0 0 -1.7258 -1.4221 2.5370 H 0 0 0 0 0 0 -2.7923 -2.2009 1.3691 H 0 0 0 0 0 0 -0.1102 1.8366 -0.9057 H 0 0 0 0 0 0 0.7457 -0.5700 1.7702 H 0 0 0 0 0 0 0.6152 -1.7062 -0.9508 H 0 0 0 0 0 0 2.4137 -0.4705 -1.7820 H 0 0 0 0 0 0 3.4979 -0.1107 1.0476 H 0 0 0 0 0 0 4.5339 1.0109 -1.1794 H 0 0 0 0 0 0 3.1335 2.0652 -1.0799 H 0 0 0 0 0 0 4.7277 3.0054 0.1215 H 0 0 0 0 0 0 4.4657 -1.4596 -1.0518 H 0 0 0 0 0 0 2.5819 -2.7716 0.2214 H 0 0 0 0 0 0 -4.4965 -0.7135 0.7309 H 0 0 0 0 0 0 -4.3223 -1.2582 -1.7208 H 0 0 0 0 0 0 -4.5438 0.4429 -2.1091 H 0 0 0 0 0 0 -5.8510 -0.4667 -1.3481 H 0 0 0 0 0 0 -5.7263 1.2083 0.3862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 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 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC03814312 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_11_6_8_23 > 8_R_15_7_9_24 > 9_R_14_8_10_25 > 10_R_11_9_12_26 > 16_S_18_3_17_32 > 32.2123 > 4.97333e-05 > 1 $$$$ ZINC03814305 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.1884 -1.5581 1.0170 C 0 0 0 0 0 0 1.2926 -2.2483 0.7329 N 0 0 0 0 0 0 2.1337 -1.2705 0.2279 C 0 0 0 0 0 0 1.5154 -0.0468 0.2115 C 0 0 0 0 0 0 0.2257 -0.2475 0.7013 N 0 0 0 0 0 0 -0.8610 0.7677 0.9290 C 0 0 1 0 0 0 -1.1046 1.6503 -0.3109 C 0 0 1 0 0 0 -2.5867 1.4153 -0.6065 C 0 0 1 0 0 0 -2.8706 0.0308 -0.0228 C 0 0 2 0 0 0 -2.0606 0.0783 1.1554 O 0 0 0 0 0 0 -2.4797 -1.1185 -0.9797 C 0 0 0 0 0 0 -2.8700 -2.3602 -0.4270 O 0 0 0 0 0 0 -3.3764 2.3525 0.1181 O 0 0 0 0 0 0 -0.9694 3.0310 -0.0523 O 0 0 0 0 0 0 2.0336 1.1650 -0.1910 N 0 0 0 0 0 0 3.2680 1.0581 -0.5879 C 0 0 0 0 0 0 4.0254 -0.1240 -0.6301 N 0 0 0 0 0 0 3.5485 -1.4605 -0.2281 C 0 0 0 0 0 0 -0.6837 -2.0232 1.4545 H 0 0 0 0 0 0 -0.5249 1.3133 1.8116 H 0 0 0 0 0 0 -0.4791 1.3344 -1.1471 H 0 0 0 0 0 0 -2.8197 1.4910 -1.6699 H 0 0 0 0 0 0 -3.9230 -0.0770 0.2462 H 0 0 0 0 0 0 -3.0079 -0.9972 -1.9263 H 0 0 0 0 0 0 -1.4175 -1.1242 -1.2202 H 0 0 0 0 0 0 -2.5763 -3.0600 -0.9918 H 0 0 0 0 0 0 -3.3310 2.0745 1.0264 H 0 0 0 0 0 0 -1.8724 3.3241 0.0586 H 0 0 0 0 0 0 3.8133 1.9396 -0.9304 H 0 0 0 0 0 0 4.9849 -0.1058 -0.9365 H 0 0 0 0 0 0 4.1693 -1.8571 0.5756 H 0 0 0 0 0 0 3.6003 -2.1502 -1.0708 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03814305 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_10_5_7_20 > 7_R_14_6_8_21 > 8_R_13_7_9_22 > 9_R_10_8_11_23 > 35.1816 > 0.000196938 > 1 $$$$ ZINC03814314 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.4408 1.4763 0.4014 C 0 0 0 0 0 0 2.1205 1.4322 -0.0924 C 0 0 0 0 0 0 1.5219 0.1449 -0.1308 C 0 0 0 0 0 0 2.1028 -1.0195 0.2582 N 0 0 0 0 0 0 3.3469 -0.8261 0.6957 C 0 0 0 0 0 0 4.0233 0.3204 0.7911 N 0 0 0 0 0 0 0.2440 0.3467 -0.6248 N 0 0 0 0 0 0 0.1902 1.6703 -0.8876 C 0 0 0 0 0 0 1.2580 2.4040 -0.5685 N 0 0 0 0 0 0 -0.7919 -0.6935 -0.9131 C 0 0 1 0 0 0 -1.0609 -1.6064 0.2994 C 0 0 1 0 0 0 -2.5617 -1.4259 0.5395 C 0 0 1 0 0 0 -2.8698 -0.0478 -0.0504 C 0 0 2 0 0 0 -1.9974 -0.0360 -1.1836 O 0 0 0 0 0 0 -2.5719 1.1049 0.9345 C 0 0 0 0 0 0 -2.9281 2.3406 0.3469 O 0 0 0 0 0 0 -3.3020 -2.4013 -0.1897 O 0 0 0 0 0 0 -0.8630 -2.9722 0.0192 O 0 0 0 0 0 0 4.0008 2.3964 0.4767 H 0 0 0 0 0 0 3.8733 -1.7120 1.0218 H 0 0 0 0 0 0 -0.6916 2.1238 -1.3224 H 0 0 0 0 0 0 -0.4035 -1.2168 -1.7888 H 0 0 0 0 0 0 -0.4800 -1.2910 1.1673 H 0 0 0 0 0 0 -2.8216 -1.5034 1.5966 H 0 0 0 0 0 0 -3.9099 0.0233 -0.3739 H 0 0 0 0 0 0 -3.1747 0.9763 1.8347 H 0 0 0 0 0 0 -1.5323 1.1237 1.2595 H 0 0 0 0 0 0 -2.8034 3.0358 0.9771 H 0 0 0 0 0 0 -3.3028 -2.1205 -1.0975 H 0 0 0 0 0 0 -1.7502 -3.3062 -0.1045 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03814314 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_14_7_11_22 > 11_R_18_10_12_23 > 12_R_17_11_13_24 > 13_R_14_12_15_25 > -6.32715 > 0.000134592 > 1 $$$$ ZINC02169852 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.9750 1.2669 -0.4325 C 0 0 0 0 0 0 1.7178 1.3037 -0.0766 N 0 0 0 0 0 0 1.2373 0.0658 0.2999 C 0 0 0 0 0 0 1.9125 -1.1252 0.3338 C 0 0 0 0 0 0 3.3373 -1.1218 -0.0929 C 0 0 0 0 0 0 3.7746 0.1025 -0.4500 N 0 0 0 0 0 0 4.0588 -2.1151 -0.1271 O 0 0 0 0 0 0 1.0967 -2.1496 0.7976 N 0 0 0 0 0 0 -0.0489 -1.5155 1.0416 C 0 0 0 0 0 0 -0.0598 -0.2016 0.7344 N 0 0 0 0 0 0 -1.1955 0.7665 0.9115 C 0 0 1 0 0 0 -1.4559 1.5825 -0.3688 C 0 0 1 0 0 0 -2.9318 1.3021 -0.6504 C 0 0 1 0 0 0 -3.1768 -0.0699 -0.0209 C 0 0 2 0 0 0 -2.3651 0.0335 1.1526 O 0 0 0 0 0 0 -2.7544 -1.2392 -0.9393 C 0 0 0 0 0 0 -3.1060 -2.4706 -0.3407 O 0 0 0 0 0 0 -3.7386 2.2456 0.0458 O 0 0 0 0 0 0 -1.3455 2.9755 -0.1783 O 0 0 0 0 0 0 3.5121 2.1611 -0.7532 H 0 0 0 0 0 0 4.7353 0.1608 -0.7412 H 0 0 0 0 0 0 -0.9147 -2.0254 1.4406 H 0 0 0 0 0 0 -0.9000 1.3626 1.7759 H 0 0 0 0 0 0 -0.8225 1.2376 -1.1877 H 0 0 0 0 0 0 -3.1706 1.3371 -1.7147 H 0 0 0 0 0 0 -4.2254 -0.1976 0.2542 H 0 0 0 0 0 0 -3.2879 -1.1671 -1.8880 H 0 0 0 0 0 0 -1.6924 -1.2221 -1.1805 H 0 0 0 0 0 0 -2.8111 -3.1830 -0.8891 H 0 0 0 0 0 0 -3.7038 1.9883 0.9606 H 0 0 0 0 0 0 -2.2527 3.2550 -0.0613 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC02169852 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 11_R_15_10_12_23 > 12_R_19_11_13_24 > 13_R_18_12_14_25 > 14_R_15_13_16_26 > 35.778 > 0.000149025 > 1 $$$$ ZINC03814293 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.0072 -1.5488 0.9825 C 0 0 0 0 0 0 1.1783 -2.1402 0.7400 N 0 0 0 0 0 0 1.9960 -1.0547 0.4658 C 0 0 0 0 0 0 1.2963 0.1225 0.4885 C 0 0 0 0 0 0 -0.0161 -0.2086 0.8206 N 0 0 0 0 0 0 -1.1910 0.7064 1.0339 C 0 0 1 0 0 0 -1.3770 1.7038 -0.1264 C 0 0 1 0 0 0 -2.8052 1.4171 -0.5918 C 0 0 1 0 0 0 -3.0422 -0.0397 -0.1924 C 0 0 2 0 0 0 -2.3526 -0.0776 1.0606 O 0 0 0 0 0 0 -2.4789 -1.0444 -1.2233 C 0 0 0 0 0 0 -2.8139 -2.3648 -0.8441 O 0 0 0 0 0 0 -3.7220 2.2173 0.1468 O 0 0 0 0 0 0 -1.3608 3.0527 0.2868 O 0 0 0 0 0 0 1.7649 1.3900 0.2124 N 0 0 0 0 0 0 2.9838 1.3629 -0.2473 C 0 0 0 0 0 0 3.7707 0.2118 -0.4265 N 0 0 0 0 0 0 3.4479 -1.1154 0.1094 C 0 0 2 0 0 0 3.5218 -2.1651 -0.8152 O 0 0 0 0 0 0 -0.8725 -2.1114 1.2623 H 0 0 0 0 0 0 -0.9862 1.1717 1.9989 H 0 0 0 0 0 0 -0.6572 1.5177 -0.9248 H 0 0 0 0 0 0 -2.9434 1.5996 -1.6588 H 0 0 0 0 0 0 -4.1046 -0.2427 -0.0454 H 0 0 0 0 0 0 -2.9318 -0.8542 -2.1973 H 0 0 0 0 0 0 -1.4027 -0.9485 -1.3615 H 0 0 0 0 0 0 -2.4699 -2.9709 -1.4839 H 0 0 0 0 0 0 -3.7432 1.8413 1.0200 H 0 0 0 0 0 0 -2.2879 3.2804 0.3361 H 0 0 0 0 0 0 3.4875 2.2879 -0.5337 H 0 0 0 0 0 0 4.6805 0.2541 -0.8555 H 0 0 0 0 0 0 4.0577 -1.3349 0.9870 H 0 0 0 0 0 0 2.7761 -2.7165 -0.5936 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03814293 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_10_5_7_21 > 7_R_14_6_8_22 > 8_R_13_7_9_23 > 9_R_10_8_11_24 > 18_R_19_17_3_32 > 17.3861 > 0.000108839 > 1 $$$$ ZINC03814313 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.4769 -0.2525 -0.8487 C 0 0 0 0 0 0 3.4580 -0.9296 -1.8155 C 0 0 0 0 0 0 1.6507 -0.1746 -0.5206 C 0 0 2 0 0 0 2.5769 0.2535 0.6126 C 0 0 1 0 0 0 3.8335 0.8650 0.0043 C 0 0 1 0 0 0 4.7024 1.2938 1.0841 N 0 0 0 0 0 0 1.7818 1.1296 1.4533 N 0 0 0 0 0 0 0.5498 0.7807 1.2633 C 0 0 0 0 0 0 0.3913 -0.1775 0.2105 N 0 0 0 0 0 0 -0.9066 -0.6577 -0.3434 C 0 0 1 0 0 0 -1.6591 -1.5141 0.6858 C 0 0 1 0 0 0 -2.9382 -0.7119 0.9293 C 0 0 1 0 0 0 -3.0506 0.1591 -0.3313 C 0 0 2 0 0 0 -1.6931 0.4609 -0.6173 O 0 0 0 0 0 0 -3.8209 1.4746 -0.1204 C 0 0 0 0 0 0 -4.2750 1.9784 -1.3607 O 0 0 0 0 0 0 -4.0500 -1.5921 1.1039 O 0 0 0 0 0 0 -2.0453 -2.7649 0.1634 O 0 0 0 0 0 0 2.2206 -1.3605 -1.1443 N 0 0 2 0 0 0 5.3160 0.1476 -1.4191 H 0 0 0 0 0 0 4.8983 -1.0159 -0.1925 H 0 0 0 0 0 0 3.2038 -0.2404 -2.6229 H 0 0 0 0 0 0 3.9221 -1.7949 -2.2909 H 0 0 0 0 0 0 1.5579 0.6153 -1.2705 H 0 0 0 0 0 0 2.8636 -0.6139 1.2157 H 0 0 0 0 0 0 3.5645 1.7224 -0.6152 H 0 0 0 0 0 0 5.2845 2.0586 0.7764 H 0 0 0 0 0 0 4.0821 1.6781 1.7897 H 0 0 0 0 0 0 -0.3381 1.1470 1.7807 H 0 0 0 0 0 0 -0.6386 -1.2038 -1.2504 H 0 0 0 0 0 0 -1.0829 -1.6604 1.6010 H 0 0 0 0 0 0 -2.8078 -0.0779 1.8082 H 0 0 0 0 0 0 -3.4709 -0.4274 -1.1515 H 0 0 0 0 0 0 -4.6960 1.3058 0.5078 H 0 0 0 0 0 0 -3.1962 2.2116 0.3864 H 0 0 0 0 0 0 -4.5275 2.8837 -1.2571 H 0 0 0 0 0 0 -4.8493 -1.0847 1.0988 H 0 0 0 0 0 0 -2.9671 -2.8173 0.4168 H 0 0 0 0 0 0 2.4484 -2.0288 -0.4200 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 19 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC03814313 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_9_19_4_24 > 4_R_7_3_5_25 > 5_S_6_4_1_26 > 10_R_14_9_11_30 > 11_R_18_10_12_31 > 12_R_17_11_13_32 > 13_R_14_12_15_33 > 73.1059 > 9.59152e-05 > 1 $$$$ ZINC03814298 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.9016 2.1203 -0.3905 C 0 0 0 0 0 0 -3.8875 1.1516 -0.1041 C 0 0 0 0 0 0 -3.5344 -0.1993 0.1268 C 0 0 0 0 0 0 -2.1708 -0.5816 0.0743 C 0 0 0 0 0 0 -1.1862 0.4117 -0.2122 C 0 0 0 0 0 0 -1.5422 1.7540 -0.4457 C 0 0 0 0 0 0 0.0218 -0.2624 -0.1842 N 0 0 0 0 0 0 -0.3015 -1.5457 0.0779 C 0 0 0 0 0 0 -1.5904 -1.8278 0.2639 N 0 0 0 0 0 0 1.3690 0.3251 -0.4231 C 0 0 1 0 0 0 1.8083 1.1876 0.7487 C 0 0 0 0 0 0 3.3226 1.1454 0.5963 C 0 0 1 0 0 0 3.5866 -0.1052 -0.2824 C 0 0 2 0 0 0 2.3000 -0.6963 -0.4596 O 0 0 0 0 0 0 4.5174 -1.1378 0.3779 C 0 0 0 0 0 0 4.9765 -2.0748 -0.5788 O 0 0 0 0 0 0 3.7619 2.3249 -0.0532 O 0 0 0 0 0 0 -4.4624 -1.1364 0.4110 N 0 0 0 0 0 0 -5.7108 -0.9814 -0.2275 O 0 0 0 0 0 0 -3.1981 3.1446 -0.5716 H 0 0 0 0 0 0 -4.9263 1.4467 -0.0698 H 0 0 0 0 0 0 -0.7870 2.4921 -0.6695 H 0 0 0 0 0 0 0.4571 -2.3142 0.1429 H 0 0 0 0 0 0 1.3092 0.8559 -1.3764 H 0 0 0 0 0 0 1.3642 2.1825 0.7035 H 0 0 0 0 0 0 1.5078 0.7019 1.6785 H 0 0 0 0 0 0 3.8059 1.0709 1.5716 H 0 0 0 0 0 0 3.9784 0.1958 -1.2564 H 0 0 0 0 0 0 5.3912 -0.6355 0.7950 H 0 0 0 0 0 0 4.0109 -1.6471 1.1986 H 0 0 0 0 0 0 5.4791 -2.7448 -0.1415 H 0 0 0 0 0 0 3.6772 3.0575 0.5388 H 0 0 0 0 0 0 -4.1063 -2.0891 0.3524 H 0 0 0 0 0 0 -6.3536 -0.8684 0.4605 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03814298 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_14_7_11_24 > 12_S_17_13_11_27 > 13_R_14_12_15_28 > 76.8918 > 0.000101809 > 1 $$$$ ZINC03814302 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.9867 1.9902 0.4222 C 0 0 0 0 0 0 3.9676 1.0459 0.0502 C 0 0 0 0 0 0 3.6183 -0.3006 -0.2103 C 0 0 0 0 0 0 2.2639 -0.7025 -0.0988 C 0 0 0 0 0 0 1.2844 0.2659 0.2762 C 0 0 0 0 0 0 1.6369 1.6033 0.5369 C 0 0 0 0 0 0 0.0841 -0.4240 0.2887 N 0 0 0 0 0 0 0.4089 -1.6924 -0.0329 C 0 0 0 0 0 0 1.6876 -1.9490 -0.3022 N 0 0 0 0 0 0 -1.2496 0.1337 0.6481 C 0 0 1 0 0 0 -1.6456 1.2730 -0.3044 C 0 0 1 0 0 0 -3.0462 0.8628 -0.7771 C 0 0 1 0 0 0 -3.4456 -0.2622 0.1912 C 0 0 2 0 0 0 -2.1961 -0.8701 0.4774 O 0 0 0 0 0 0 -4.3893 -1.3131 -0.4197 C 0 0 0 0 0 0 -5.0258 -2.0464 0.6076 O 0 0 0 0 0 0 -3.9413 1.9769 -0.7290 O 0 0 0 0 0 0 -1.7741 2.5052 0.3671 O 0 0 0 0 0 0 4.5404 -1.2143 -0.5783 N 0 0 0 0 0 0 5.8185 -1.0679 0.0002 O 0 0 0 0 0 0 3.2762 3.0132 0.6211 H 0 0 0 0 0 0 4.9990 1.3575 -0.0293 H 0 0 0 0 0 0 0.8811 2.3246 0.8193 H 0 0 0 0 0 0 -0.3389 -2.4726 -0.0760 H 0 0 0 0 0 0 -1.1656 0.4363 1.6943 H 0 0 0 0 0 0 -0.9560 1.3606 -1.1460 H 0 0 0 0 0 0 -2.9801 0.4719 -1.7942 H 0 0 0 0 0 0 -3.8592 0.1637 1.1083 H 0 0 0 0 0 0 -5.1662 -0.8263 -1.0102 H 0 0 0 0 0 0 -3.8454 -1.9823 -1.0879 H 0 0 0 0 0 0 -5.4610 -2.7979 0.2331 H 0 0 0 0 0 0 -4.8186 1.6771 -0.9221 H 0 0 0 0 0 0 -2.6640 2.7714 0.1264 H 0 0 0 0 0 0 4.1994 -2.1732 -0.5396 H 0 0 0 0 0 0 6.4201 -0.8997 -0.7133 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03814302 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_14_7_11_25 > 11_R_18_10_12_26 > 12_R_17_11_13_27 > 13_R_14_12_15_28 > 69.2697 > 8.12078e-05 > 1 $$$$ ZINC03814306 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.6530 0.0928 -0.3375 C 0 0 0 0 0 0 2.8335 1.2240 -0.1421 C 0 0 0 0 0 0 1.4515 1.0717 0.0758 C 0 0 0 0 0 0 0.9011 -0.2229 0.0960 C 0 0 0 0 0 0 1.7156 -1.3790 -0.0986 C 0 0 0 0 0 0 3.1059 -1.2122 -0.3159 C 0 0 0 0 0 0 3.8720 -2.3063 -0.5100 N 0 0 0 0 0 0 5.1796 -2.2358 0.0129 O 0 0 0 0 0 0 0.9620 -2.5415 -0.0368 N 0 0 0 0 0 0 -0.2544 -2.0548 0.2026 C 0 0 0 0 0 0 -0.3822 -0.7144 0.2722 N 0 0 0 0 0 0 -1.6064 0.0905 0.5426 C 0 0 1 0 0 0 -1.8940 1.0627 -0.6113 C 0 0 1 0 0 0 -3.3776 0.8136 -0.9164 C 0 0 1 0 0 0 -3.8588 -0.0494 0.2621 C 0 0 2 0 0 0 -2.6892 -0.7778 0.6008 O 0 0 0 0 0 0 -4.9824 -1.0370 -0.0982 C 0 0 0 0 0 0 -5.6328 -1.4770 1.0771 O 0 0 0 0 0 0 -4.0869 2.0509 -1.0177 O 0 0 0 0 0 0 -1.7651 2.4078 -0.2138 O 0 0 0 0 0 0 3.5242 2.8026 -0.1749 Cl 0 0 0 0 0 0 4.7112 0.2334 -0.4994 H 0 0 0 0 0 0 0.8272 1.9427 0.2208 H 0 0 0 0 0 0 3.4043 -3.1814 -0.2778 H 0 0 0 0 0 0 5.7726 -2.3232 -0.7226 H 0 0 0 0 0 0 -1.1047 -2.7111 0.3317 H 0 0 0 0 0 0 -1.4299 0.5785 1.5039 H 0 0 0 0 0 0 -1.2732 0.8528 -1.4843 H 0 0 0 0 0 0 -3.4614 0.2517 -1.8485 H 0 0 0 0 0 0 -4.1415 0.5898 1.1019 H 0 0 0 0 0 0 -5.7276 -0.5489 -0.7273 H 0 0 0 0 0 0 -4.5894 -1.8859 -0.6596 H 0 0 0 0 0 0 -6.2067 -2.1988 0.8670 H 0 0 0 0 0 0 -5.0132 1.8715 -1.1010 H 0 0 0 0 0 0 -2.6260 2.7670 -0.4393 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03814306 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_16_11_13_27 > 13_R_20_12_14_28 > 14_R_19_13_15_29 > 15_R_16_14_17_30 > 60.2723 > 9.86706e-05 > 1 $$$$ ZINC03814295 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.1906 1.7519 0.3169 C 0 0 0 0 0 0 3.5129 1.0984 -0.0719 C 0 0 1 0 0 0 3.1505 -0.3846 -0.2993 C 0 0 2 0 0 0 1.8570 -0.4894 0.2824 O 0 0 0 0 0 0 1.1401 0.6938 -0.0301 C 0 0 1 0 0 0 -0.1789 0.7903 0.7719 C 0 0 1 0 0 0 -0.9164 2.0912 0.5413 C 0 0 0 0 0 0 -2.0695 1.9806 0.0283 N 0 0 0 0 0 0 -2.3126 0.6251 -0.1662 C 0 0 0 0 0 0 -1.2753 -0.1141 0.2706 C 0 0 0 0 0 0 -1.1413 -1.5058 0.3296 N 0 0 0 0 0 0 -2.0362 -2.4065 0.0881 C 0 0 0 0 0 0 -3.3740 -2.2465 -0.2332 N 0 0 0 0 0 0 -4.1682 -1.0687 0.0594 C 0 0 0 0 0 0 -3.6532 0.1558 -0.6938 C 0 0 1 0 0 0 -4.5805 1.2026 -0.5434 O 0 0 0 0 0 0 4.1064 -1.3737 0.3908 C 0 0 0 0 0 0 3.9650 -2.6744 -0.1510 O 0 0 0 0 0 0 4.0187 1.6949 -1.2522 O 0 0 0 0 0 0 2.0059 2.7038 -0.1822 H 0 0 0 0 0 0 2.1844 1.9331 1.3926 H 0 0 0 0 0 0 4.2390 1.2139 0.7343 H 0 0 0 0 0 0 3.0782 -0.5959 -1.3686 H 0 0 0 0 0 0 0.9347 0.7119 -1.1032 H 0 0 0 0 0 0 -0.0191 0.6373 1.8391 H 0 0 0 0 0 0 -0.4357 3.0325 0.8199 H 0 0 0 0 0 0 -1.7470 -3.4580 0.1388 H 0 0 0 0 0 0 -3.9295 -3.0498 -0.4863 H 0 0 0 0 0 0 -4.1733 -0.8823 1.1346 H 0 0 0 0 0 0 -5.1998 -1.2703 -0.2310 H 0 0 0 0 0 0 -3.5504 -0.0615 -1.7581 H 0 0 0 0 0 0 -4.0387 1.9610 -0.3468 H 0 0 0 0 0 0 5.1392 -1.0611 0.2316 H 0 0 0 0 0 0 3.9325 -1.3880 1.4673 H 0 0 0 0 0 0 4.4260 -3.2889 0.3981 H 0 0 0 0 0 0 4.2665 2.5885 -1.0696 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 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 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03814295 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_19_3_1_22 > 3_R_4_2_17_23 > 5_R_4_6_1_24 > 6_R_5_7_10_25 > 15_R_16_9_14_31 > 44.058 > 4.8797e-05 > 1 $$$$ ZINC03814294 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.0720 -1.5280 -0.0298 C 0 0 0 0 0 0 -1.1094 -1.9560 0.3935 N 0 0 0 0 0 0 -1.9835 -0.9589 -0.0357 C 0 0 0 0 0 0 -1.2849 0.0654 -0.6540 C 0 0 0 0 0 0 0.0556 -0.3323 -0.6396 N 0 0 0 0 0 0 1.2309 0.4126 -1.2079 C 0 0 1 0 0 0 1.5363 1.6510 -0.3627 C 0 0 0 0 0 0 2.4653 1.0782 0.6842 C 0 0 1 0 0 0 3.2953 0.0975 -0.1560 C 0 0 2 0 0 0 2.3619 -0.4093 -1.1173 O 0 0 0 0 0 0 3.9101 -1.0491 0.6662 C 0 0 0 0 0 0 4.8916 -1.7390 -0.0865 O 0 0 0 0 0 0 3.2409 2.1010 1.2759 O 0 0 0 0 0 0 -1.6226 1.2798 -1.2236 N 0 0 0 0 0 0 -2.6921 1.8607 -0.7785 C 0 0 0 0 0 0 -3.6425 1.3802 0.1104 N 0 0 0 0 0 0 -4.3182 0.1071 -0.0945 C 0 0 0 0 0 0 -3.4479 -1.1114 0.2386 C 0 0 2 0 0 0 -3.5157 -1.3746 1.6170 O 0 0 0 0 0 0 0.9778 -2.0966 0.1178 H 0 0 0 0 0 0 0.9444 0.6254 -2.2388 H 0 0 0 0 0 0 2.0531 2.3740 -0.9958 H 0 0 0 0 0 0 0.6362 2.1143 0.0416 H 0 0 0 0 0 0 1.8930 0.5475 1.4471 H 0 0 0 0 0 0 4.0721 0.6476 -0.6909 H 0 0 0 0 0 0 4.3965 -0.6367 1.5513 H 0 0 0 0 0 0 3.1423 -1.7398 1.0135 H 0 0 0 0 0 0 5.2552 -2.4319 0.4424 H 0 0 0 0 0 0 2.6609 2.7299 1.6777 H 0 0 0 0 0 0 -2.9279 2.8671 -1.1300 H 0 0 0 0 0 0 -4.2111 2.0265 0.6357 H 0 0 0 0 0 0 -4.5854 0.0543 -1.1514 H 0 0 0 0 0 0 -5.2581 0.0730 0.4575 H 0 0 0 0 0 0 -3.8361 -1.9875 -0.2830 H 0 0 0 0 0 0 -2.7255 -1.8785 1.7826 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03814294 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_10_5_7_21 > 8_S_13_9_7_24 > 9_R_10_8_11_25 > 18_S_19_3_17_34 > 48.3234 > 6.71947e-05 > 1 $$$$ ZINC03814296 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.1116 1.4135 -1.0897 C 0 0 0 0 0 0 1.0758 1.9765 -0.9173 N 0 0 0 0 0 0 1.8877 0.9016 -0.5536 C 0 0 0 0 0 0 1.1519 -0.2694 -0.4986 C 0 0 0 0 0 0 -0.1621 0.0992 -0.8154 N 0 0 0 0 0 0 -1.3787 -0.7851 -0.9285 C 0 0 1 0 0 0 -1.6253 -1.6108 0.3504 C 0 0 1 0 0 0 -3.0532 -1.2208 0.7336 C 0 0 1 0 0 0 -3.2265 0.1796 0.1466 C 0 0 2 0 0 0 -2.5059 0.0355 -1.0814 O 0 0 0 0 0 0 -2.6534 1.2863 1.0611 C 0 0 0 0 0 0 -2.9396 2.5597 0.5173 O 0 0 0 0 0 0 -3.9797 -2.0775 0.0745 O 0 0 0 0 0 0 -1.6503 -3.0040 0.1262 O 0 0 0 0 0 0 1.4210 -1.5974 -0.2273 N 0 0 0 0 0 0 2.6220 -1.9647 0.0944 C 0 0 0 0 0 0 3.7855 -1.2327 0.2980 N 0 0 0 0 0 0 3.8613 0.1381 0.7739 C 0 0 0 0 0 0 3.3363 1.1252 -0.2642 C 0 0 2 0 0 0 3.3961 2.4302 0.2494 O 0 0 0 0 0 0 -0.9777 1.9793 -1.4030 H 0 0 0 0 0 0 -1.1832 -1.3833 -1.8194 H 0 0 0 0 0 0 -0.9140 -1.3397 1.1324 H 0 0 0 0 0 0 -3.2248 -1.2618 1.8105 H 0 0 0 0 0 0 -4.2771 0.3973 -0.0550 H 0 0 0 0 0 0 -3.1319 1.2299 2.0398 H 0 0 0 0 0 0 -1.5839 1.1762 1.2358 H 0 0 0 0 0 0 -2.5817 3.2290 1.0820 H 0 0 0 0 0 0 -3.9679 -1.8120 -0.8385 H 0 0 0 0 0 0 -2.5839 -3.2012 0.0680 H 0 0 0 0 0 0 2.7956 -3.0313 0.2507 H 0 0 0 0 0 0 4.6544 -1.7309 0.4208 H 0 0 0 0 0 0 3.2926 0.2296 1.7008 H 0 0 0 0 0 0 4.8983 0.3738 1.0144 H 0 0 0 0 0 0 3.9207 1.0734 -1.1839 H 0 0 0 0 0 0 2.6118 2.8335 -0.1174 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 19 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03814296 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_10_5_7_22 > 7_R_14_6_8_23 > 8_R_13_7_9_24 > 9_R_10_8_11_25 > 19_S_20_3_18_35 > 35.1249 > 8.82125e-05 > 1 $$$$ ZINC01614355 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -7.6660 -1.3876 -0.0140 C 0 0 0 0 0 0 -6.2945 -1.3601 -0.6980 C 0 0 0 0 0 0 -5.2246 -0.6682 0.1586 C 0 0 0 0 0 0 -3.8511 -0.6409 -0.5270 C 0 0 0 0 0 0 -2.7808 0.0504 0.3298 C 0 0 0 0 0 0 -1.4064 0.0798 -0.3613 C 0 0 0 0 0 0 -0.2737 0.6891 0.4973 C 0 0 2 0 0 0 -0.4882 2.1789 0.8740 C 0 0 1 0 0 0 0.6990 2.8096 1.6171 C 0 0 0 0 0 0 -0.7248 2.9523 -0.2864 O 0 0 0 0 0 0 1.0199 0.4621 -0.1393 N 0 0 0 0 0 0 1.5017 1.0318 -1.3024 C 0 0 0 0 0 0 2.6976 0.6489 -1.6671 N 0 0 0 0 0 0 3.0649 -0.2453 -0.6716 C 0 0 0 0 0 0 2.0315 -0.3779 0.2937 C 0 0 0 0 0 0 2.0584 -1.1735 1.4021 N 0 0 0 0 0 0 3.2100 -1.8459 1.4913 C 0 0 0 0 0 0 4.2596 -1.8172 0.6622 N 0 0 0 0 0 0 4.2192 -1.0263 -0.4296 C 0 0 0 0 0 0 5.2815 -1.0181 -1.2384 N 0 0 0 0 0 0 -8.0280 -0.3790 0.1878 H 0 0 0 0 0 0 -8.4047 -1.8844 -0.6437 H 0 0 0 0 0 0 -7.6245 -1.9250 0.9339 H 0 0 0 0 0 0 -6.3827 -0.8508 -1.6586 H 0 0 0 0 0 0 -5.9835 -2.3821 -0.9193 H 0 0 0 0 0 0 -5.1416 -1.1808 1.1182 H 0 0 0 0 0 0 -5.5418 0.3518 0.3805 H 0 0 0 0 0 0 -3.9354 -0.1310 -1.4878 H 0 0 0 0 0 0 -3.5365 -1.6623 -0.7474 H 0 0 0 0 0 0 -2.6945 -0.4678 1.2862 H 0 0 0 0 0 0 -3.1092 1.0648 0.5559 H 0 0 0 0 0 0 -1.4827 0.6038 -1.3144 H 0 0 0 0 0 0 -1.1299 -0.9458 -0.6121 H 0 0 0 0 0 0 -0.2574 0.1353 1.4380 H 0 0 0 0 0 0 -1.3655 2.2632 1.5170 H 0 0 0 0 0 0 1.5947 2.8546 0.9971 H 0 0 0 0 0 0 0.4680 3.8284 1.9287 H 0 0 0 0 0 0 0.9459 2.2385 2.5125 H 0 0 0 0 0 0 -1.5752 2.7169 -0.6286 H 0 0 0 0 0 0 0.9358 1.7531 -1.8761 H 0 0 0 0 0 0 3.3078 -2.5005 2.3468 H 0 0 0 0 0 0 6.0796 -1.5907 -1.0188 H 0 0 0 0 0 0 5.2559 -0.4229 -2.0533 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 3 1 0 0 0 2 24 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 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 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 M END > ZINC01614355 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_11_8_6_34 > 8_R_10_7_9_35 > -17.958 > 5.64001e-05 > 1 $$$$ ZINC03814308 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -5.4244 0.6208 -0.4856 C 0 0 0 0 0 0 -5.1464 -0.6318 0.0470 C 0 0 0 0 0 0 -3.7702 -0.6531 0.2255 N 0 0 0 0 0 0 -2.8930 -1.6120 0.7146 C 0 0 0 0 0 0 -1.5630 -1.3374 0.7665 N 0 0 0 0 0 0 -1.1803 -0.0966 0.3188 C 0 0 0 0 0 0 -1.9996 0.8937 -0.1709 C 0 0 0 0 0 0 -3.4056 0.5508 -0.2071 C 0 0 0 0 0 0 -4.2680 1.4031 -0.6544 N 0 0 0 0 0 0 -1.3650 2.0536 -0.5601 N 0 0 0 0 0 0 -0.1092 1.7035 -0.2713 C 0 0 0 0 0 0 0.0868 0.4561 0.2321 N 0 0 0 0 0 0 1.3620 -0.2152 0.6173 C 0 0 1 0 0 0 1.7181 -1.3062 -0.4014 C 0 0 1 0 0 0 3.1296 -0.9150 -0.8529 C 0 0 1 0 0 0 3.5960 0.0745 0.2263 C 0 0 2 0 0 0 2.3858 0.7285 0.5749 O 0 0 0 0 0 0 4.6102 1.1196 -0.2730 C 0 0 0 0 0 0 5.3084 1.6822 0.8201 O 0 0 0 0 0 0 3.9633 -2.0717 -0.9378 O 0 0 0 0 0 0 1.8091 -2.5790 0.1970 O 0 0 0 0 0 0 -6.3867 1.0258 -0.7656 H 0 0 0 0 0 0 -5.7804 -1.4704 0.3022 H 0 0 0 0 0 0 -3.2717 -2.5676 1.0471 H 0 0 0 0 0 0 0.7148 2.3808 -0.4424 H 0 0 0 0 0 0 1.1952 -0.5877 1.6297 H 0 0 0 0 0 0 1.0206 -1.3288 -1.2411 H 0 0 0 0 0 0 3.0742 -0.4116 -1.8200 H 0 0 0 0 0 0 3.9748 -0.4711 1.0936 H 0 0 0 0 0 0 5.3448 0.6515 -0.9291 H 0 0 0 0 0 0 4.1109 1.8989 -0.8504 H 0 0 0 0 0 0 5.7603 2.4622 0.5345 H 0 0 0 0 0 0 4.8589 -1.7946 -1.0715 H 0 0 0 0 0 0 2.6770 -2.8721 -0.0883 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03814308 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_17_12_14_26 > 14_R_21_13_15_27 > 15_R_20_14_16_28 > 16_R_17_15_18_29 > 65.6192 > 0.000114706 > 1 $$$$ ZINC03814303 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.7818 3.9751 -0.0828 C 0 0 0 0 0 0 5.5567 2.4823 0.1828 C 0 0 0 0 0 0 4.1166 2.0431 -0.1173 C 0 0 0 0 0 0 3.8906 0.5482 0.1495 C 0 0 0 0 0 0 2.4496 0.1115 -0.1505 C 0 0 0 0 0 0 2.2199 -1.3877 0.1212 C 0 0 0 0 0 0 0.8072 -1.8943 -0.2551 C 0 0 1 0 0 0 0.5812 -3.3884 0.0920 C 0 0 2 0 0 0 1.5006 -4.3485 -0.6755 C 0 0 0 0 0 0 -0.7441 -3.7621 -0.2304 O 0 0 0 0 0 0 -0.2319 -1.0622 0.3405 N 0 0 0 0 0 0 -0.4491 -0.8327 1.6639 C 0 0 0 0 0 0 -1.4804 -0.0534 1.9887 N 0 0 0 0 0 0 -1.9415 0.2331 0.7229 C 0 0 0 0 0 0 -1.2365 -0.3452 -0.3076 C 0 0 0 0 0 0 -1.4980 -0.2244 -1.6506 N 0 0 0 0 0 0 -2.5694 0.5441 -1.9885 C 0 0 0 0 0 0 -3.3194 1.1529 -0.9919 N 0 0 0 0 0 0 -3.0699 1.0418 0.3097 C 0 0 0 0 0 0 -3.8053 1.6296 1.1955 N 0 0 0 0 0 0 -4.7134 2.2493 0.3187 C 0 0 0 0 0 0 -4.4382 1.9740 -1.0148 C 0 0 0 0 0 0 5.5872 4.2252 -1.1262 H 0 0 0 0 0 0 5.1280 4.5897 0.5369 H 0 0 0 0 0 0 6.8109 4.2590 0.1394 H 0 0 0 0 0 0 5.7981 2.2632 1.2239 H 0 0 0 0 0 0 6.2527 1.9009 -0.4234 H 0 0 0 0 0 0 3.8782 2.2676 -1.1580 H 0 0 0 0 0 0 3.4251 2.6294 0.4900 H 0 0 0 0 0 0 4.1284 0.3271 1.1911 H 0 0 0 0 0 0 4.5840 -0.0368 -0.4566 H 0 0 0 0 0 0 2.2141 0.3307 -1.1930 H 0 0 0 0 0 0 1.7670 0.7137 0.4508 H 0 0 0 0 0 0 2.4156 -1.5948 1.1741 H 0 0 0 0 0 0 2.9635 -1.9543 -0.4393 H 0 0 0 0 0 0 0.7087 -1.7921 -1.3371 H 0 0 0 0 0 0 0.7222 -3.5452 1.1630 H 0 0 0 0 0 0 2.5481 -4.2029 -0.4138 H 0 0 0 0 0 0 1.2568 -5.3865 -0.4464 H 0 0 0 0 0 0 1.4012 -4.2181 -1.7535 H 0 0 0 0 0 0 -1.3495 -3.2456 0.2838 H 0 0 0 0 0 0 0.1815 -1.2661 2.4267 H 0 0 0 0 0 0 -2.8409 0.6849 -3.0244 H 0 0 0 0 0 0 -5.5114 2.8573 0.7213 H 0 0 0 0 0 0 -4.9205 2.2771 -1.9344 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 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 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 M END > ZINC03814303 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 7_S_11_8_6_36 > 8_S_10_7_9_37 > 39.9569 > 5.99141e-05 > 1 $$$$