@MOLECULE 174520 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 5.3352 3.4832 -1.0757 O.3 1 noname -0.3783 2 C1 4.4336 3.9135 -0.0129 C.3 1 noname 0.0625 3 C2 4.7780 2.6478 -2.1502 C.3 1 noname 0.0600 4 C3 3.7061 2.6898 0.6286 C.3 1 noname 0.0380 5 C4 3.6735 1.6507 -1.6789 C.3 1 noname 0.0299 6 N1 3.8263 1.4986 -0.2496 N.3 1 noname -0.0528 7 C5 4.2477 2.6154 2.0764 C.3 1 noname -0.0468 8 C6 4.1176 0.2357 0.1803 C.2 1 noname 0.0954 9 N2 5.1067 -0.5179 -0.3918 N.2 1 noname -0.2300 10 N3 3.4351 -0.2731 1.2294 N.2 1 noname -0.2366 11 C7 5.4642 -1.7226 0.1118 C.2 1 noname 0.0514 12 C8 3.6966 -1.4795 1.7757 C.2 1 noname 0.0567 13 N4 6.5053 -2.4279 -0.4511 N.2 1 noname -0.2041 14 C9 4.7744 -2.2537 1.2516 C.2 1 noname -0.0114 15 N5 2.8104 -1.8720 2.7647 N.3 1 noname -0.0852 16 C10 6.9266 -3.6413 0.0268 C.2 1 noname 0.0301 17 C11 5.2006 -3.5154 1.7483 C.2 1 noname -0.0134 18 C12 3.1087 -1.7577 4.1943 C.3 1 noname 0.0365 19 C13 1.4862 -2.3147 2.3403 C.3 1 noname 0.0284 20 C14 7.9839 -4.3032 -0.5865 C.2 1 noname -0.0390 21 C15 6.2805 -4.2195 1.1489 C.2 1 noname -0.0099 22 C16 1.9009 -1.2528 5.0407 C.3 1 noname 0.0625 23 C17 4.2994 -0.8177 4.3933 C.3 1 noname -0.0469 24 C18 0.3923 -1.3940 2.9469 C.3 1 noname 0.0599 25 C19 8.9891 -3.5761 -1.2133 C.2 1 noname -0.0145 26 C20 8.0359 -5.6921 -0.5730 C.2 1 noname -0.0223 27 O2 0.7511 -0.8064 4.2533 O.3 1 noname -0.3783 28 C21 10.0464 -4.2380 -1.8266 C.2 1 noname -0.0099 29 C22 9.0932 -6.3540 -1.1863 C.2 1 noname -0.0197 30 C23 10.0985 -5.6269 -1.8131 C.2 1 noname 0.0182 31 C24 11.1023 -3.4742 -2.4850 C.3 1 noname 0.0233 32 O3 11.1253 -6.2697 -2.4088 O.3 1 noname -0.2743 33 N6 12.3864 -3.7735 -1.8533 N.3 1 noname -0.3102 34 C25 10.7966 -6.5320 -3.7651 C.3 1 noname 0.0423 35 C26 13.4438 -3.0087 -2.5126 C.3 1 noname 0.0191 36 C27 14.7876 -3.3218 -1.8516 C.3 1 noname 0.0588 37 O4 15.8146 -2.5791 -2.4919 O.3 1 noname -0.3832 38 C28 17.0618 -2.8697 -1.8784 C.3 1 noname 0.0356 39 H1 5.0775 4.3525 0.7492 H 1 noname 0.0582 40 H2 3.6790 4.5254 -0.5072 H 1 noname 0.0582 41 H3 4.2983 3.3549 -2.8271 H 1 noname 0.0580 42 H4 5.6197 2.0478 -2.4959 H 1 noname 0.0580 43 H5 2.6180 2.7225 0.6849 H 1 noname 0.0493 44 H6 2.6993 2.1156 -1.8302 H 1 noname 0.0459 45 H7 3.8831 0.6719 -2.1103 H 1 noname 0.0459 46 H8 4.3576 1.5715 2.3700 H 1 noname 0.0247 47 H9 5.2171 3.1112 2.1275 H 1 noname 0.0247 48 H10 3.5500 3.1112 2.7513 H 1 noname 0.0247 49 H11 4.6891 -3.9517 2.6062 H 1 noname 0.0632 50 H12 3.3508 -2.7788 4.4890 H 1 noname 0.0492 51 H13 1.4677 -2.1829 1.2584 H 1 noname 0.0459 52 H14 1.3592 -3.3081 2.7705 H 1 noname 0.0459 53 H15 6.6063 -5.1828 1.5415 H 1 noname 0.0645 54 H16 1.5288 -2.1087 5.6038 H 1 noname 0.0582 55 H17 2.2343 -0.3580 5.5662 H 1 noname 0.0582 56 H18 4.4772 -0.6773 5.4595 H 1 noname 0.0247 57 H19 5.1861 -1.2516 3.9311 H 1 noname 0.0247 58 H20 4.0831 0.1454 3.9311 H 1 noname 0.0247 59 H21 0.2934 -0.5405 2.2761 H 1 noname 0.0580 60 H22 -0.4705 -2.0269 3.1544 H 1 noname 0.0580 61 H23 8.9483 -2.4869 -1.2239 H 1 noname 0.0634 62 H24 7.2476 -6.2623 -0.0815 H 1 noname 0.0630 63 H25 9.1340 -7.4432 -1.1758 H 1 noname 0.0650 64 H26 11.1625 -3.8402 -3.5099 H 1 noname 0.0479 65 H27 10.8947 -2.4215 -2.2935 H 1 noname 0.0479 66 H28 12.5221 -4.4100 -1.0810 H 1 noname 0.1226 67 H29 10.7573 -7.6091 -3.9276 H 1 noname 0.0535 68 H30 9.8252 -6.0942 -3.9948 H 1 noname 0.0535 69 H31 11.5551 -6.0942 -4.4140 H 1 noname 0.0535 70 H32 13.4873 -3.3782 -3.5371 H 1 noname 0.0451 71 H33 13.2196 -1.9594 -2.3207 H 1 noname 0.0451 72 H34 14.7550 -2.9499 -0.8275 H 1 noname 0.0579 73 H35 15.0227 -4.3687 -2.0439 H 1 noname 0.0579 74 H36 16.9485 -2.8433 -0.7946 H 1 noname 0.0529 75 H37 17.3951 -3.8612 -2.1848 H 1 noname 0.0529 76 H38 17.7991 -2.1277 -2.1848 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 35 36 1 41 36 37 1 42 37 38 1 43 2 39 1 44 2 40 1 45 3 41 1 46 3 42 1 47 4 43 1 48 5 44 1 49 5 45 1 50 7 46 1 51 7 47 1 52 7 48 1 53 17 49 1 54 18 50 1 55 19 51 1 56 19 52 1 57 21 53 1 58 22 54 1 59 22 55 1 60 23 56 1 61 23 57 1 62 23 58 1 63 24 59 1 64 24 60 1 65 25 61 1 66 26 62 1 67 29 63 1 68 31 64 1 69 31 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 34 69 1 74 35 70 1 75 35 71 1 76 36 72 1 77 36 73 1 78 38 74 1 79 38 75 1 80 38 76 1 @SUBSTRUCTURE 1 noname 1