@MOLECULE 222576 78 82 1 SMALL USER_CHARGES @ATOM 1 S1 5.2626 3.0752 12.4491 S.3 1 noname -0.1592 2 C1 3.7578 2.0182 12.3252 C.3 1 noname 0.0065 3 C2 6.6118 2.3507 11.4305 C.3 1 noname 0.0065 4 C3 3.6490 1.2792 10.9646 C.3 1 noname 0.0122 5 C4 6.0965 1.2394 10.4841 C.3 1 noname 0.0122 6 N1 4.7392 1.4608 10.0129 N.3 1 noname -0.1347 7 C5 4.4815 1.6573 8.6503 C.2 1 noname -0.0308 8 C6 5.1086 2.7719 7.9906 C.2 1 noname -0.0585 9 C7 3.6377 0.7519 7.9072 C.2 1 noname -0.0585 10 C8 4.8732 2.9954 6.6001 C.2 1 noname -0.0357 11 C9 3.4019 0.9713 6.5320 C.2 1 noname -0.0357 12 C10 4.0129 2.1019 5.8767 C.2 1 noname -0.0526 13 N2 3.8188 2.4278 4.5522 N.3 1 noname -0.1327 14 C11 3.2283 1.5667 3.5808 C.2 1 noname 0.1197 15 O1 3.1537 0.3332 3.7687 O.2 1 noname -0.2544 16 N3 2.7233 2.1671 2.3810 N.3 1 noname -0.1236 17 C12 1.8186 1.5099 1.5999 C.2 1 noname -0.0045 18 C13 2.1292 1.3201 0.2126 C.2 1 noname -0.0220 19 C14 0.6407 0.9659 2.2153 C.2 1 noname -0.0220 20 C15 1.2593 0.5039 -0.5657 C.2 1 noname -0.0130 21 C16 -0.1993 0.1452 1.4464 C.2 1 noname -0.0130 22 C17 0.1084 -0.0877 0.0646 C.2 1 noname -0.0182 23 C18 -0.8092 -0.8659 -0.6887 C.2 1 noname 0.0661 24 N4 -1.9248 -1.3951 -0.0947 N.2 1 noname -0.2063 25 N5 -0.6897 -1.0729 -2.0390 N.2 1 noname -0.2021 26 C19 -2.8924 -2.0657 -0.7754 C.2 1 noname 0.0833 27 C20 -1.6064 -1.7480 -2.7969 C.2 1 noname 0.0903 28 N6 -3.9670 -2.4326 -0.0299 N.3 1 noname -0.0791 29 C21 -2.7625 -2.2717 -2.1760 C.2 1 noname 0.0826 30 C22 -1.4032 -1.9168 -4.1616 C.2 1 noname 0.1305 31 C23 -4.0419 -3.7784 0.5288 C.3 1 noname 0.0282 32 C24 -4.8889 -1.3713 0.3450 C.3 1 noname 0.0282 33 O2 -3.7015 -2.9378 -2.8811 O.3 1 noname -0.2492 34 O3 -0.7647 -1.0592 -4.8092 O.2 1 noname -0.2433 35 O4 -1.8953 -3.0070 -4.7875 O.3 1 noname -0.1973 36 C25 -4.5474 -3.7562 2.0086 C.3 1 noname 0.0599 37 C26 -5.0754 -1.3503 1.8981 C.3 1 noname 0.0599 38 C27 -4.6751 -2.0205 -3.3574 C.3 1 noname 0.0508 39 C28 -1.6877 -3.1794 -6.1817 C.3 1 noname 0.0540 40 O5 -4.3511 -2.4292 2.5754 O.3 1 noname -0.3786 41 C29 -5.7393 -2.7754 -4.1565 C.3 1 noname -0.0410 42 C30 -2.3421 -4.4853 -6.6370 C.3 1 noname -0.0409 43 H1 3.8381 1.1980 13.0387 H 1 noname 0.0393 44 H2 2.8733 2.6552 12.3244 H 1 noname 0.0393 45 H3 6.9853 3.1063 10.7395 H 1 noname 0.0393 46 H4 7.3048 1.8162 12.0803 H 1 noname 0.0393 47 H5 3.6781 0.2135 11.1914 H 1 noname 0.0443 48 H6 2.7853 1.7042 10.4531 H 1 noname 0.0443 49 H7 6.7107 1.2750 9.5844 H 1 noname 0.0443 50 H8 6.0396 0.3216 11.0692 H 1 noname 0.0443 51 H9 5.7617 3.4467 8.5439 H 1 noname 0.0639 52 H10 3.1729 -0.1076 8.3902 H 1 noname 0.0639 53 H11 5.3452 3.8390 6.0963 H 1 noname 0.0639 54 H12 2.7598 0.2801 5.9861 H 1 noname 0.0639 55 H13 4.1268 3.3498 4.2780 H 1 noname 0.1385 56 H14 3.0149 3.0847 2.0756 H 1 noname 0.1385 57 H15 3.0053 1.7851 -0.2394 H 1 noname 0.0639 58 H16 0.3871 1.1736 3.2548 H 1 noname 0.0639 59 H17 1.4700 0.3355 -1.6217 H 1 noname 0.0630 60 H18 -1.0756 -0.3036 1.9142 H 1 noname 0.0630 61 H19 -4.7948 -4.2921 -0.0689 H 1 noname 0.0459 62 H20 -3.0134 -4.1394 0.5375 H 1 noname 0.0459 63 H21 -4.3960 -0.4437 0.0538 H 1 noname 0.0459 64 H22 -5.8436 -1.6453 -0.1039 H 1 noname 0.0459 65 H23 -5.6264 -3.9107 1.9972 H 1 noname 0.0580 66 H24 -3.9081 -4.4189 2.5919 H 1 noname 0.0580 67 H25 -4.6160 -0.4330 2.2662 H 1 noname 0.0580 68 H26 -6.1274 -1.5521 2.0998 H 1 noname 0.0580 69 H27 -5.1497 -1.6111 -2.4656 H 1 noname 0.0569 70 H28 -4.1427 -1.3611 -4.0429 H 1 noname 0.0569 71 H29 -2.2150 -2.3533 -6.6586 H 1 noname 0.0570 72 H30 -0.6094 -3.2813 -6.3047 H 1 noname 0.0570 73 H31 -6.4298 -3.2652 -3.4699 H 1 noname 0.0254 74 H32 -6.2881 -2.0735 -4.7844 H 1 noname 0.0254 75 H33 -5.2582 -3.5253 -4.7844 H 1 noname 0.0254 76 H34 -2.6345 -5.0689 -5.7641 H 1 noname 0.0254 77 H35 -3.2246 -4.2600 -7.2357 H 1 noname 0.0254 78 H36 -1.6333 -5.0574 -7.2357 H 1 noname 0.0254 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 21 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 1 31 26 29 2 32 27 30 1 33 27 29 1 34 28 31 1 35 28 32 1 36 29 33 1 37 30 34 2 38 30 35 1 39 31 36 1 40 32 37 1 41 33 38 1 42 35 39 1 43 36 40 1 44 37 40 1 45 38 41 1 46 39 42 1 47 2 43 1 48 2 44 1 49 3 45 1 50 3 46 1 51 4 47 1 52 4 48 1 53 5 49 1 54 5 50 1 55 8 51 1 56 9 52 1 57 10 53 1 58 11 54 1 59 13 55 1 60 16 56 1 61 18 57 1 62 19 58 1 63 20 59 1 64 21 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 36 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 38 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 41 73 1 78 41 74 1 79 41 75 1 80 42 76 1 81 42 77 1 82 42 78 1 @SUBSTRUCTURE 1 noname 1