@MOLECULE 178337 74 79 1 SMALL USER_CHARGES @ATOM 1 O1 6.2990 0.8542 -4.7289 O.2 1 noname -0.2883 2 C1 6.0091 2.0307 -4.4220 C.2 1 noname 0.0383 3 N1 6.6251 3.2065 -5.0278 N.3 1 noname -0.0608 4 C2 5.0015 2.3940 -3.4022 C.2 1 noname 0.0420 5 C3 5.9340 3.6404 -6.2475 C.3 1 noname 0.0353 6 C4 7.7602 3.8548 -4.4992 C.3 1 noname 0.0034 7 C5 3.8577 3.0942 -3.9138 C.2 1 noname 0.1075 8 C6 5.0829 2.1004 -1.9845 C.2 1 noname 0.0738 9 C7 4.5396 4.2514 -5.9829 C.3 1 noname 0.0843 10 C8 7.3161 4.9432 -3.5199 C.3 1 noname -0.0519 11 O2 3.6258 3.3894 -5.2683 O.3 1 noname -0.2253 12 N2 2.8490 3.4004 -3.0459 N.2 1 noname -0.2069 13 N3 4.0060 2.4835 -1.2544 N.2 1 noname -0.2357 14 C9 6.1429 1.3955 -1.2499 C.2 1 noname -0.0273 15 C10 3.9081 4.6751 -7.3106 C.3 1 noname -0.0342 16 C11 4.7767 5.4576 -5.0721 C.3 1 noname -0.0342 17 C12 2.8810 3.1006 -1.7101 C.2 1 noname 0.1040 18 C13 6.0368 1.0569 0.1688 C.2 1 noname -0.0200 19 C14 7.2863 0.9846 -1.9866 C.2 1 noname -0.0200 20 N4 1.8465 3.3705 -0.8314 N.3 1 noname -0.0527 21 C15 7.0894 0.3400 0.8107 C.2 1 noname -0.0248 22 C16 8.3232 0.2778 -1.3570 C.2 1 noname -0.0248 23 C17 1.1053 4.6153 -1.0028 C.3 1 noname 0.0325 24 C18 1.5679 2.4252 0.2665 C.3 1 noname 0.0325 25 C19 8.2431 -0.0083 0.0462 C.2 1 noname -0.0064 26 C20 0.3924 5.0735 0.3263 C.3 1 noname 0.0713 27 C21 0.8042 3.1074 1.4659 C.3 1 noname 0.0713 28 N5 9.3574 -0.5695 0.6390 N.3 1 noname -0.1235 29 O3 1.1056 4.5241 1.4639 O.3 1 noname -0.3721 30 C22 -0.9976 4.4322 0.4944 C.3 1 noname -0.0229 31 C23 -0.7232 3.1230 1.2662 C.3 1 noname -0.0229 32 C24 10.6835 -0.0686 0.3675 C.2 1 noname 0.1267 33 O4 10.8484 1.0439 -0.1782 O.2 1 noname -0.2530 34 N6 11.7985 -0.8720 0.7361 N.3 1 noname -0.0931 35 C25 12.9360 -1.1118 -0.0065 C.2 1 noname 0.0536 36 N7 14.0414 -1.6331 0.5432 N.2 1 noname -0.2856 37 C26 13.2090 -0.8176 -1.3420 C.2 1 noname 0.0229 38 N8 14.9960 -1.6284 -0.3345 N.3 1 noname -0.0219 39 C27 14.5502 -1.1391 -1.4998 C.2 1 noname -0.0641 40 C28 16.3126 -2.0737 -0.0972 C.3 1 noname -0.0381 41 H1 6.5565 4.4373 -6.6542 H 1 noname 0.0465 42 H2 5.7754 2.7266 -6.8202 H 1 noname 0.0465 43 H3 8.2941 3.0889 -3.9367 H 1 noname 0.0433 44 H4 8.2388 4.3386 -5.3507 H 1 noname 0.0433 45 H5 7.4591 4.5927 -2.4978 H 1 noname 0.0243 46 H6 7.9103 5.8424 -3.6822 H 1 noname 0.0243 47 H7 6.2623 5.1699 -3.6822 H 1 noname 0.0243 48 H8 3.6360 3.7883 -7.8829 H 1 noname 0.0260 49 H9 3.0156 5.2695 -7.1151 H 1 noname 0.0260 50 H10 4.6230 5.2695 -7.8796 H 1 noname 0.0260 51 H11 4.7150 5.1438 -4.0301 H 1 noname 0.0260 52 H12 5.7653 5.8726 -5.2686 H 1 noname 0.0260 53 H13 4.0187 6.2159 -5.2686 H 1 noname 0.0260 54 H14 5.1630 1.3422 0.7547 H 1 noname 0.0630 55 H15 7.3691 1.2147 -3.0489 H 1 noname 0.0630 56 H16 7.0138 0.0643 1.8625 H 1 noname 0.0639 57 H17 9.1792 -0.0447 -1.9498 H 1 noname 0.0639 58 H18 1.8649 5.3594 -1.2424 H 1 noname 0.0462 59 H19 0.3276 4.3772 -1.7284 H 1 noname 0.0462 60 H20 0.8975 1.6826 -0.1660 H 1 noname 0.0462 61 H21 2.5492 2.1251 0.6340 H 1 noname 0.0462 62 H22 0.3686 6.1631 0.3417 H 1 noname 0.0616 63 H23 1.1087 2.6134 2.3886 H 1 noname 0.0616 64 H24 9.2031 -1.3436 1.2691 H 1 noname 0.1385 65 H25 -1.5895 5.0829 1.1381 H 1 noname 0.0294 66 H26 -1.3644 4.1663 -0.4969 H 1 noname 0.0294 67 H27 -0.9824 2.2894 0.6136 H 1 noname 0.0294 68 H28 -1.1868 3.2105 2.2488 H 1 noname 0.0294 69 H29 11.7803 -1.3289 1.6367 H 1 noname 0.1401 70 H30 12.5262 -0.4240 -2.0950 H 1 noname 0.0670 71 H31 15.1578 -1.0253 -2.3975 H 1 noname 0.0809 72 H32 16.4880 -2.1331 0.9770 H 1 noname 0.0453 73 H33 16.4487 -3.0593 -0.5425 H 1 noname 0.0453 74 H34 17.0190 -1.3731 -0.5425 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 1 45 38 39 1 46 5 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 10 45 1 51 10 46 1 52 10 47 1 53 15 48 1 54 15 49 1 55 15 50 1 56 16 51 1 57 16 52 1 58 16 53 1 59 18 54 1 60 19 55 1 61 21 56 1 62 22 57 1 63 23 58 1 64 23 59 1 65 24 60 1 66 24 61 1 67 26 62 1 68 27 63 1 69 28 64 1 70 30 65 1 71 30 66 1 72 31 67 1 73 31 68 1 74 34 69 1 75 37 70 1 76 39 71 1 77 40 72 1 78 40 73 1 79 40 74 1 @SUBSTRUCTURE 1 noname 1