@MOLECULE 178320 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 6.8847 1.0313 -3.7644 O.2 1 noname -0.2883 2 C1 6.2987 2.1207 -3.9443 C.2 1 noname 0.0383 3 N1 6.8046 3.1553 -4.8752 N.3 1 noname -0.0608 4 C2 5.0549 2.4749 -3.2491 C.2 1 noname 0.0421 5 C3 6.0140 3.1680 -6.1254 C.3 1 noname 0.0353 6 C4 7.8919 4.0118 -4.6066 C.3 1 noname 0.0034 7 C5 3.8815 3.0419 -3.8326 C.2 1 noname 0.1075 8 C6 5.0682 2.1445 -1.8868 C.2 1 noname 0.0738 9 C7 4.6828 3.9361 -5.9368 C.3 1 noname 0.0843 10 C8 7.3826 5.2854 -3.9287 C.3 1 noname -0.0519 11 O2 3.7071 3.1523 -5.2056 O.3 1 noname -0.2253 12 N2 2.8386 3.3855 -2.9977 N.2 1 noname -0.2068 13 N3 3.9854 2.4694 -1.1567 N.2 1 noname -0.2356 14 C9 6.1599 1.5049 -1.3112 C.2 1 noname -0.0256 15 C10 4.1126 4.3120 -7.3059 C.3 1 noname -0.0342 16 C11 4.9952 5.1677 -5.0844 C.3 1 noname -0.0342 17 C12 2.8809 3.1177 -1.6480 C.2 1 noname 0.1040 18 C13 6.1461 1.1891 0.0424 C.2 1 noname -0.0196 19 C14 7.2653 1.1811 -2.0891 C.2 1 noname -0.0196 20 N4 1.8667 3.4689 -0.7790 N.3 1 noname -0.0527 21 C15 7.2377 0.5495 0.6180 C.2 1 noname -0.0228 22 C16 8.3569 0.5414 -1.5135 C.2 1 noname -0.0228 23 C17 1.1167 4.7215 -0.9634 C.3 1 noname 0.0325 24 C18 1.6002 2.5358 0.3238 C.3 1 noname 0.0325 25 C19 8.3431 0.2256 -0.1600 C.2 1 noname -0.0057 26 C20 0.4279 5.1893 0.3748 C.3 1 noname 0.0713 27 C21 0.9119 3.2455 1.5333 C.3 1 noname 0.0713 28 N5 9.3955 -0.3910 0.3950 N.3 1 noname -0.1121 29 O3 1.2000 4.6658 1.4848 O.3 1 noname -0.3721 30 C22 -0.9435 4.5233 0.6088 C.3 1 noname -0.0229 31 C23 -0.6157 3.2229 1.3747 C.3 1 noname -0.0229 32 C24 10.1517 -1.2178 -0.3400 C.2 1 noname 0.1278 33 O4 11.1334 -1.7930 0.1776 O.2 1 noname -0.2329 34 O5 9.8533 -1.4295 -1.6395 O.3 1 noname -0.1906 35 C25 10.6547 -2.3057 -2.4183 C.3 1 noname 0.0467 36 H1 6.6114 3.7289 -6.8441 H 1 noname 0.0465 37 H2 5.7606 2.1264 -6.3223 H 1 noname 0.0465 38 H3 8.5144 3.4725 -3.8925 H 1 noname 0.0433 39 H4 8.2931 4.2837 -5.5829 H 1 noname 0.0433 40 H5 7.4307 5.1651 -2.8464 H 1 noname 0.0243 41 H6 8.0035 6.1297 -4.2284 H 1 noname 0.0243 42 H7 6.3508 5.4687 -4.2284 H 1 noname 0.0243 43 H8 3.8801 3.4051 -7.8641 H 1 noname 0.0260 44 H9 3.2041 4.8994 -7.1723 H 1 noname 0.0260 45 H10 4.8473 4.8994 -7.8567 H 1 noname 0.0260 46 H11 4.9286 4.9051 -4.0286 H 1 noname 0.0260 47 H12 6.0024 5.5188 -5.3086 H 1 noname 0.0260 48 H13 4.2771 5.9564 -5.3086 H 1 noname 0.0260 49 H14 5.2792 1.4430 0.6525 H 1 noname 0.0630 50 H15 7.2761 1.4287 -3.1506 H 1 noname 0.0630 51 H16 7.2268 0.3018 1.6795 H 1 noname 0.0639 52 H17 9.2238 0.2875 -2.1236 H 1 noname 0.0639 53 H18 1.8690 5.4661 -1.2234 H 1 noname 0.0462 54 H19 0.3254 4.4758 -1.6717 H 1 noname 0.0462 55 H20 0.8882 1.8153 -0.0789 H 1 noname 0.0462 56 H21 2.5826 2.2025 0.6582 H 1 noname 0.0462 57 H22 0.3691 6.2777 0.3710 H 1 noname 0.0616 58 H23 1.2719 2.7961 2.4587 H 1 noname 0.0616 59 H24 9.6187 -0.2326 1.3672 H 1 noname 0.1395 60 H25 -1.5176 5.1676 1.2747 H 1 noname 0.0294 61 H26 -1.3492 4.2450 -0.3638 H 1 noname 0.0294 62 H27 -0.8705 2.3812 0.7307 H 1 noname 0.0294 63 H28 -1.0542 3.3001 2.3697 H 1 noname 0.0294 64 H29 11.2401 -2.9458 -1.7583 H 1 noname 0.0536 65 H30 10.0128 -2.9226 -3.0472 H 1 noname 0.0536 66 H31 11.3262 -1.7213 -3.0472 H 1 noname 0.0536 @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 5 36 1 41 5 37 1 42 6 38 1 43 6 39 1 44 10 40 1 45 10 41 1 46 10 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 16 48 1 53 18 49 1 54 19 50 1 55 21 51 1 56 22 52 1 57 23 53 1 58 23 54 1 59 24 55 1 60 24 56 1 61 26 57 1 62 27 58 1 63 28 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @SUBSTRUCTURE 1 noname 1