@MOLECULE 178244 89 95 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3083 2.5450 -7.6928 F 1 noname -0.1579 2 C1 0.8377 2.0639 -7.3083 C.2 1 noname 0.0542 3 C2 1.5832 1.1750 -8.1485 C.2 1 noname 0.0417 4 C3 1.3882 2.4059 -6.0383 C.2 1 noname 0.0296 5 N1 1.1168 1.0059 -9.4213 N.3 1 noname -0.1113 6 C4 2.7948 0.5314 -7.7113 C.2 1 noname -0.0111 7 C5 2.6556 1.8493 -5.6370 C.2 1 noname -0.0137 8 C6 1.9973 1.2052 -10.5151 C.2 1 noname 0.1223 9 C7 3.3243 0.8716 -6.4459 C.2 1 noname -0.0241 10 C8 3.2744 2.2556 -4.4007 C.2 1 noname 0.0740 11 O1 3.0145 1.9176 -10.3724 O.2 1 noname -0.2541 12 N2 1.7319 0.6048 -11.7615 N.3 1 noname -0.1242 13 N3 2.4322 2.3653 -3.3351 N.2 1 noname -0.2347 14 C9 4.6558 2.5336 -4.1677 C.2 1 noname 0.0430 15 C10 2.6394 0.5723 -12.7721 C.2 1 noname -0.0214 16 C11 2.7934 2.6969 -2.0706 C.2 1 noname 0.1041 17 C12 5.6845 2.5241 -5.2488 C.2 1 noname 0.0384 18 C13 5.0631 2.8316 -2.8315 C.2 1 noname 0.1077 19 C14 2.0415 0.2822 -14.0256 C.2 1 noname 0.0192 20 C15 4.0455 0.8173 -12.6589 C.2 1 noname -0.0181 21 N4 4.1228 2.9057 -1.8529 N.2 1 noname -0.2059 22 N5 1.8401 2.8179 -1.0822 N.3 1 noname -0.0527 23 O2 5.8925 1.5343 -5.9833 O.2 1 noname -0.2883 24 N6 6.4340 3.7894 -5.3720 N.3 1 noname -0.0608 25 O3 6.3731 2.9789 -2.4215 O.3 1 noname -0.2253 26 N7 2.8756 0.2458 -15.0988 N.2 1 noname -0.2572 27 C16 4.9059 0.7766 -13.7808 C.2 1 noname -0.0255 28 C17 0.5442 3.4116 -1.4491 C.3 1 noname 0.0325 29 C18 2.1616 2.3687 0.2782 C.3 1 noname 0.0325 30 C19 7.5621 3.8408 -4.4210 C.3 1 noname 0.0353 31 C20 6.1137 4.8178 -6.2818 C.3 1 noname 0.0034 32 C21 7.0986 4.0999 -2.9674 C.3 1 noname 0.0843 33 C22 4.2357 0.4742 -15.0001 C.2 1 noname 0.0253 34 C23 -0.3282 3.7965 -0.2006 C.3 1 noname 0.0713 35 C24 1.1038 2.8460 1.3417 C.3 1 noname 0.0713 36 C25 5.1379 5.7953 -5.6236 C.3 1 noname -0.0519 37 C26 8.3159 4.3961 -2.0891 C.3 1 noname -0.0342 38 C27 6.1242 5.2785 -3.0155 C.3 1 noname -0.0342 39 N8 4.9307 0.2706 -16.1471 N.3 1 noname -0.0951 40 O4 0.5557 4.1127 0.9020 O.3 1 noname -0.3721 41 C28 -1.1183 2.6030 0.3656 C.3 1 noname -0.0229 42 C29 -0.1561 1.9586 1.3863 C.3 1 noname -0.0229 43 C30 5.2784 1.3580 -17.0510 C.3 1 noname 0.0365 44 C31 5.1096 -1.1076 -16.5375 C.3 1 noname 0.0284 45 C32 5.0265 0.9893 -18.5781 C.3 1 noname 0.0625 46 C33 6.7479 1.7355 -16.8531 C.3 1 noname -0.0469 47 C34 4.3360 -1.3677 -17.8734 C.3 1 noname 0.0599 48 O5 4.2850 -0.2663 -18.8539 O.3 1 noname -0.3783 49 H1 0.8459 3.0857 -5.3810 H 1 noname 0.0660 50 H2 0.1505 0.7416 -9.5498 H 1 noname 0.1386 51 H3 3.3055 -0.2053 -8.3314 H 1 noname 0.0640 52 H4 4.2365 0.3864 -6.0985 H 1 noname 0.0630 53 H5 0.8374 0.1717 -11.9414 H 1 noname 0.1385 54 H6 0.9763 0.0936 -14.1598 H 1 noname 0.0857 55 H7 4.4763 1.0431 -11.6834 H 1 noname 0.0641 56 H8 5.9783 0.9598 -13.7126 H 1 noname 0.0656 57 H9 0.7981 4.3383 -1.9637 H 1 noname 0.0462 58 H10 0.0158 2.6202 -1.9806 H 1 noname 0.0462 59 H11 2.1079 1.2810 0.2316 H 1 noname 0.0462 60 H12 3.1059 2.8580 0.5165 H 1 noname 0.0462 61 H13 8.0011 2.8434 -4.4425 H 1 noname 0.0465 62 H14 8.1545 4.7037 -4.7252 H 1 noname 0.0465 63 H15 7.0507 5.3440 -6.4640 H 1 noname 0.0433 64 H16 5.5969 4.3243 -7.1048 H 1 noname 0.0433 65 H17 -0.9687 4.6333 -0.4792 H 1 noname 0.0616 66 H18 1.6016 2.9110 2.3092 H 1 noname 0.0616 67 H19 5.2185 5.7146 -4.5396 H 1 noname 0.0243 68 H20 5.3799 6.8127 -5.9312 H 1 noname 0.0243 69 H21 4.1202 5.5552 -5.9312 H 1 noname 0.0243 70 H22 8.0318 4.3270 -1.0391 H 1 noname 0.0260 71 H23 9.1020 3.6714 -2.3013 H 1 noname 0.0260 72 H24 8.6812 5.4009 -2.3013 H 1 noname 0.0260 73 H25 5.8722 5.5833 -1.9998 H 1 noname 0.0260 74 H26 6.5889 6.1130 -3.5405 H 1 noname 0.0260 75 H27 5.2171 4.9788 -3.5405 H 1 noname 0.0260 76 H28 -1.9730 2.9987 0.9142 H 1 noname 0.0294 77 H29 -1.2733 1.8908 -0.4449 H 1 noname 0.0294 78 H30 0.1173 0.9724 1.0112 H 1 noname 0.0294 79 H31 -0.6012 2.0611 2.3759 H 1 noname 0.0294 80 H32 4.6243 2.1691 -16.7311 H 1 noname 0.0492 81 H33 6.1761 -1.2172 -16.7345 H 1 noname 0.0459 82 H34 4.6376 -1.6957 -15.7504 H 1 noname 0.0459 83 H35 4.3778 1.7664 -18.9824 H 1 noname 0.0582 84 H36 6.0067 0.8128 -19.0209 H 1 noname 0.0582 85 H37 6.9681 1.7921 -15.7871 H 1 noname 0.0247 86 H38 7.3826 0.9797 -17.3157 H 1 noname 0.0247 87 H39 6.9397 2.7036 -17.3157 H 1 noname 0.0247 88 H40 4.8818 -2.1545 -18.3941 H 1 noname 0.0580 89 H41 3.2925 -1.5191 -17.5975 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 29 35 1 38 30 32 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 40 1 47 43 39 1 48 39 44 1 49 41 42 1 50 43 45 1 51 43 46 1 52 44 47 1 53 45 48 1 54 47 48 1 55 4 49 1 56 5 50 1 57 6 51 1 58 9 52 1 59 12 53 1 60 19 54 1 61 20 55 1 62 27 56 1 63 28 57 1 64 28 58 1 65 29 59 1 66 29 60 1 67 30 61 1 68 30 62 1 69 31 63 1 70 31 64 1 71 34 65 1 72 35 66 1 73 36 67 1 74 36 68 1 75 36 69 1 76 37 70 1 77 37 71 1 78 37 72 1 79 38 73 1 80 38 74 1 81 38 75 1 82 41 76 1 83 41 77 1 84 42 78 1 85 42 79 1 86 43 80 1 87 44 81 1 88 44 82 1 89 45 83 1 90 45 84 1 91 46 85 1 92 46 86 1 93 46 87 1 94 47 88 1 95 47 89 1 @SUBSTRUCTURE 1 noname 1