@MOLECULE 178345 85 90 1 SMALL USER_CHARGES @ATOM 1 F1 -0.1568 2.4192 -7.8510 F 1 noname -0.1580 2 C1 0.9832 1.9862 -7.3976 C.2 1 noname 0.0539 3 C2 1.8257 1.1684 -8.1954 C.2 1 noname 0.0417 4 C3 1.4249 2.3168 -6.0878 C.2 1 noname 0.0296 5 N1 1.5000 1.1004 -9.5080 N.3 1 noname -0.1227 6 C4 3.0218 0.5378 -7.6893 C.2 1 noname -0.0114 7 C5 2.6975 1.8080 -5.6288 C.2 1 noname -0.0140 8 C6 2.3875 1.0235 -10.6081 C.2 1 noname 0.0400 9 C7 3.4457 0.8507 -6.3830 C.2 1 noname -0.0241 10 C8 3.2854 2.2482 -4.3902 C.2 1 noname 0.0740 11 O1 3.4570 1.6566 -10.7417 O.2 1 noname -0.2744 12 N2 1.8235 0.0682 -11.5585 N.3 1 noname -0.0581 13 N3 2.4391 2.3788 -3.3375 N.2 1 noname -0.2347 14 C9 4.6852 2.5326 -4.1485 C.2 1 noname 0.0430 15 C10 2.7128 0.2177 -12.7095 C.3 1 noname 0.0069 16 C11 2.7937 2.7171 -2.0624 C.2 1 noname 0.1041 17 C12 5.7217 2.4970 -5.2062 C.2 1 noname 0.0384 18 C13 5.0832 2.8496 -2.8108 C.2 1 noname 0.1077 19 C14 1.8985 0.0131 -14.0165 C.3 1 noname -0.0259 20 N4 4.1290 2.9224 -1.8370 N.2 1 noname -0.2059 21 N5 1.8129 2.8401 -1.1015 N.3 1 noname -0.0527 22 O2 5.9256 1.4881 -5.9155 O.2 1 noname -0.2883 23 N6 6.4889 3.7347 -5.3564 N.3 1 noname -0.0608 24 O3 6.4096 2.9897 -2.3963 O.3 1 noname -0.2253 25 C15 2.9040 -0.3582 -15.1542 C.3 1 noname -0.0363 26 C16 0.9316 1.2233 -14.2686 C.3 1 noname -0.0363 27 C17 0.5208 3.4240 -1.4993 C.3 1 noname 0.0325 28 C18 2.0989 2.3950 0.2642 C.3 1 noname 0.0325 29 C19 7.6396 3.7675 -4.4534 C.3 1 noname 0.0353 30 C20 6.1598 4.7668 -6.2590 C.3 1 noname 0.0034 31 C21 7.2282 4.0345 -2.9824 C.3 1 noname 0.0843 32 C22 2.6015 0.2222 -16.5538 C.3 1 noname -0.0018 33 C23 1.3864 2.1996 -15.3669 C.3 1 noname -0.0018 34 C24 -0.3506 3.8740 -0.2687 C.3 1 noname 0.0713 35 C25 1.0442 2.9298 1.3084 C.3 1 noname 0.0713 36 C26 5.2277 5.7670 -5.5722 C.3 1 noname -0.0519 37 C27 8.4829 4.2374 -2.1307 C.3 1 noname -0.0342 38 C28 6.3587 5.2932 -3.0058 C.3 1 noname -0.0342 39 N7 1.9462 1.5650 -16.5980 N.3 1 noname -0.3062 40 O4 0.5306 4.1982 0.8341 O.3 1 noname -0.3721 41 C29 -1.1767 2.7173 0.3194 C.3 1 noname -0.0229 42 C30 -0.2407 2.0788 1.3676 C.3 1 noname -0.0229 43 C31 2.8253 2.5141 -17.2789 C.3 1 noname -0.0133 44 H1 0.8026 2.9453 -5.4507 H 1 noname 0.0660 45 H2 0.5052 1.1076 -9.6822 H 1 noname 0.1386 46 H3 3.5990 -0.1673 -8.2873 H 1 noname 0.0640 47 H4 4.3286 0.3653 -5.9671 H 1 noname 0.0630 48 H5 1.0244 -0.5395 -11.4481 H 1 noname 0.1323 49 H6 3.0546 1.2525 -12.6873 H 1 noname 0.0436 50 H7 3.4339 -0.5962 -12.6344 H 1 noname 0.0436 51 H8 1.2098 -0.8291 -13.9496 H 1 noname 0.0317 52 H9 3.8538 0.0894 -14.8615 H 1 noname 0.0283 53 H10 2.8242 -1.4388 -15.2727 H 1 noname 0.0283 54 H11 0.0009 0.7921 -14.6371 H 1 noname 0.0283 55 H12 0.9350 1.8070 -13.3481 H 1 noname 0.0283 56 H13 0.7816 4.3232 -2.0575 H 1 noname 0.0462 57 H14 -0.0118 2.6113 -1.9933 H 1 noname 0.0462 58 H15 2.0022 1.3099 0.2278 H 1 noname 0.0462 59 H16 3.0596 2.8486 0.5078 H 1 noname 0.0462 60 H17 8.0599 2.7626 -4.4935 H 1 noname 0.0465 61 H18 8.2335 4.6203 -4.7821 H 1 noname 0.0465 62 H19 7.1011 5.2724 -6.4748 H 1 noname 0.0433 63 H20 5.6052 4.2817 -7.0622 H 1 noname 0.0433 64 H21 3.5706 0.3753 -17.0288 H 1 noname 0.0430 65 H22 1.8738 -0.4521 -17.0052 H 1 noname 0.0430 66 H23 0.4873 2.7167 -15.7021 H 1 noname 0.0430 67 H24 2.2149 2.7666 -14.9423 H 1 noname 0.0430 68 H25 -0.9635 4.7224 -0.5731 H 1 noname 0.0616 69 H26 1.5379 3.0078 2.2771 H 1 noname 0.0616 70 H27 5.3209 5.6670 -4.4908 H 1 noname 0.0243 71 H28 5.5002 6.7800 -5.8683 H 1 noname 0.0243 72 H29 4.1980 5.5665 -5.8683 H 1 noname 0.0243 73 H30 8.2162 4.1943 -1.0747 H 1 noname 0.0260 74 H31 9.2053 3.4527 -2.3553 H 1 noname 0.0260 75 H32 8.9212 5.2098 -2.3553 H 1 noname 0.0260 76 H33 6.1433 5.6051 -1.9838 H 1 noname 0.0260 77 H34 6.8889 6.0915 -3.5251 H 1 noname 0.0260 78 H35 5.4244 5.0798 -3.5251 H 1 noname 0.0260 79 H36 -2.0271 3.1489 0.8472 H 1 noname 0.0294 80 H37 -1.3406 1.9874 -0.4733 H 1 noname 0.0294 81 H38 0.0085 1.0745 1.0248 H 1 noname 0.0294 82 H39 -0.6914 2.2233 2.3495 H 1 noname 0.0294 83 H40 3.3690 3.1012 -16.5388 H 1 noname 0.0394 84 H41 3.5341 1.9697 -17.9029 H 1 noname 0.0394 85 H42 2.2282 3.1792 -17.9029 H 1 noname 0.0394 @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 1 20 16 20 2 21 16 21 1 22 17 22 2 23 17 23 1 24 18 24 1 25 18 20 1 26 19 25 1 27 19 26 1 28 21 27 1 29 21 28 1 30 23 29 1 31 23 30 1 32 24 31 1 33 25 32 1 34 26 33 1 35 27 34 1 36 28 35 1 37 29 31 1 38 30 36 1 39 31 37 1 40 31 38 1 41 32 39 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 40 1 47 39 43 1 48 41 42 1 49 4 44 1 50 5 45 1 51 6 46 1 52 9 47 1 53 12 48 1 54 15 49 1 55 15 50 1 56 19 51 1 57 25 52 1 58 25 53 1 59 26 54 1 60 26 55 1 61 27 56 1 62 27 57 1 63 28 58 1 64 28 59 1 65 29 60 1 66 29 61 1 67 30 62 1 68 30 63 1 69 32 64 1 70 32 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 35 69 1 75 36 70 1 76 36 71 1 77 36 72 1 78 37 73 1 79 37 74 1 80 37 75 1 81 38 76 1 82 38 77 1 83 38 78 1 84 41 79 1 85 41 80 1 86 42 81 1 87 42 82 1 88 43 83 1 89 43 84 1 90 43 85 1 @SUBSTRUCTURE 1 noname 1