@MOLECULE 117587595 122 126 1 SMALL USER_CHARGES @ATOM 1 S1 2.7011 -6.8122 9.5195 S.3 1 noname -0.1064 2 O1 -4.9398 -8.6561 8.2571 O.3 1 noname -0.1974 3 O2 -5.0218 -10.1629 6.0697 O.3 1 noname -0.1997 4 O3 -9.0561 -6.7592 3.0940 O.3 1 noname -0.3428 5 O4 -5.5240 -7.8241 1.8935 O.3 1 noname -0.3756 6 O5 -5.9619 -4.1271 5.8044 O.2 1 noname -0.2972 7 O6 -4.9414 -8.3054 10.4971 O.2 1 noname -0.2498 8 O7 -10.4116 -4.8304 3.0626 O.3 1 noname -0.3467 9 O8 -8.8695 -6.1426 -0.1033 O.3 1 noname -0.3861 10 O9 -7.3071 -10.6402 2.5367 O.2 1 noname -0.2931 11 O10 -4.7018 -11.5979 4.3463 O.2 1 noname -0.2501 12 O11 -0.4541 -6.0420 9.7436 O.3 1 noname -0.1878 13 N1 -2.1053 -7.9419 10.2538 N.3 1 noname -0.1237 14 N2 -1.6338 -5.9673 9.2718 N.2 1 noname -0.1998 15 N3 -11.3658 -5.3493 -1.1742 N.3 1 noname -0.3035 16 N4 2.0719 -5.2780 11.3564 N.2 1 noname -0.1288 17 N5 3.0438 -6.0185 11.8403 N.2 1 noname -0.1336 18 N6 5.0950 -7.8989 12.6273 N.2 1 noname -0.2197 19 C1 -3.9597 -6.6543 7.4301 C.3 1 noname 0.0192 20 C2 -4.9413 -7.8560 7.0964 C.3 1 noname 0.1065 21 C3 -4.1603 -5.1675 6.8488 C.3 1 noname 0.0219 22 C4 -3.8468 -6.7421 9.0072 C.3 1 noname 0.1060 23 C5 -4.5103 -8.8155 5.8976 C.3 1 noname 0.0967 24 C6 -6.4597 -7.4484 7.1163 C.3 1 noname -0.0322 25 C7 -5.0102 -4.9272 5.6034 C.2 1 noname 0.1370 26 C8 -4.6299 -7.9374 9.3395 C.2 1 noname 0.1480 27 C9 -4.8993 -5.4776 4.1887 C.3 1 noname 0.0179 28 C10 -6.5854 -7.0438 2.5104 C.3 1 noname 0.0927 29 C11 -6.3148 -6.1367 3.7536 C.3 1 noname -0.0121 30 C12 -2.8245 -4.4403 6.5418 C.3 1 noname -0.0551 31 C13 -8.0574 -7.7669 2.6914 C.3 1 noname 0.0990 32 C14 -3.0396 -8.8523 5.3392 C.3 1 noname -0.0261 33 C15 -2.4850 -6.8876 9.5286 C.2 1 noname -0.0219 34 C16 -8.2384 -8.9180 3.8206 C.3 1 noname 0.0448 35 C17 -4.3610 -4.3690 3.2452 C.3 1 noname -0.0554 36 C18 -6.4311 -6.1603 1.2534 C.3 1 noname -0.0332 37 C19 -9.4519 -5.6119 2.2845 C.3 1 noname 0.1855 38 C20 -1.9402 -9.4701 6.2218 C.3 1 noname -0.0628 39 C21 -6.9876 -11.0202 4.8664 C.3 1 noname 0.1011 40 C22 -7.4723 -10.1990 3.6904 C.2 1 noname 0.1456 41 C23 -9.9228 -5.9877 0.8413 C.3 1 noname 0.1205 42 C24 -5.5132 -10.9558 5.0579 C.2 1 noname 0.1469 43 C25 -10.9021 -4.9501 0.2187 C.3 1 noname 0.0425 44 C26 -9.7059 -9.3645 4.0334 C.3 1 noname -0.0529 45 C27 -12.0632 -4.5921 1.1686 C.3 1 noname -0.0085 46 C28 -11.8159 -4.8200 2.6812 C.3 1 noname 0.0597 47 C29 -7.4862 -12.4829 4.8195 C.3 1 noname -0.0460 48 C30 -4.8022 -8.9232 2.4515 C.3 1 noname 0.0364 49 C31 -12.5944 -6.0744 3.1423 C.3 1 noname -0.0385 50 C32 -12.0566 -4.3723 -2.0310 C.3 1 noname -0.0132 51 C33 -12.0619 -6.6279 -1.4201 C.3 1 noname -0.0132 52 C34 0.4720 -5.0169 9.3826 C.3 1 noname 0.1386 53 C35 0.0614 -3.5944 9.8269 C.3 1 noname -0.0293 54 C36 1.6663 -5.5160 10.0841 C.2 1 noname 0.1258 55 C37 3.5622 -6.9792 11.0406 C.2 1 noname 0.1420 56 C38 4.5527 -7.9205 11.3777 C.2 1 noname 0.0342 57 C39 4.9975 -8.9029 10.4648 C.2 1 noname 0.0089 58 C40 5.9839 -9.8226 10.8600 C.2 1 noname -0.0311 59 C41 6.0478 -8.7760 13.0401 C.2 1 noname 0.0066 60 C42 6.5185 -9.7629 12.1583 C.2 1 noname -0.0125 61 H1 -2.9727 -6.9658 7.0746 H 1 noname 0.0353 62 H2 -4.5738 -4.5614 7.6681 H 1 noname 0.0384 63 H3 -4.3310 -5.8852 9.4846 H 1 noname 0.0491 64 H4 -5.0496 -8.4040 5.0674 H 1 noname 0.0640 65 H5 -6.6906 -6.6814 6.4522 H 1 noname 0.0261 66 H6 -7.0786 -8.3202 6.9276 H 1 noname 0.0261 67 H7 -6.7564 -7.0099 8.0402 H 1 noname 0.0261 68 H8 -4.1582 -6.2521 4.2026 H 1 noname 0.0381 69 H9 -7.0385 -5.2974 3.8074 H 1 noname 0.0304 70 H10 -6.7161 -6.8497 4.4628 H 1 noname 0.0304 71 H11 -3.0343 -3.4437 6.1534 H 1 noname 0.0238 72 H12 -2.2635 -5.0088 5.8001 H 1 noname 0.0238 73 H13 -2.2373 -4.3576 7.4564 H 1 noname 0.0238 74 H14 -8.3594 -8.2260 1.7442 H 1 noname 0.0642 75 H15 -3.0342 -9.3342 4.3615 H 1 noname 0.0291 76 H16 -2.7415 -7.8129 5.2020 H 1 noname 0.0291 77 H17 -7.9925 -8.5123 4.7958 H 1 noname 0.0408 78 H18 -4.2811 -4.7618 2.2316 H 1 noname 0.0238 79 H19 -5.0458 -3.5209 3.2533 H 1 noname 0.0238 80 H20 -3.3782 -4.0457 3.5881 H 1 noname 0.0238 81 H21 -7.1379 -5.3320 1.3025 H 1 noname 0.0260 82 H22 -6.6316 -6.7567 0.3633 H 1 noname 0.0260 83 H23 -5.4150 -5.7687 1.2070 H 1 noname 0.0260 84 H24 -8.6323 -4.9052 2.2062 H 1 noname 0.0951 85 H25 -0.9848 -9.4215 5.6994 H 1 noname 0.0231 86 H26 -2.1861 -10.5107 6.4334 H 1 noname 0.0231 87 H27 -1.8712 -8.9155 7.1576 H 1 noname 0.0231 88 H28 -7.4361 -10.6266 5.7804 H 1 noname 0.0487 89 H29 -10.3751 -6.9686 0.9235 H 1 noname 0.0670 90 H30 -10.2988 -4.0347 0.1594 H 1 noname 0.0496 91 H31 -9.7432 -10.1353 4.8031 H 1 noname 0.0238 92 H32 -10.3042 -8.5089 4.3467 H 1 noname 0.0238 93 H33 -10.1032 -9.7635 3.1001 H 1 noname 0.0238 94 H34 -12.9615 -5.1282 0.8625 H 1 noname 0.0310 95 H35 -12.2523 -3.5310 1.0066 H 1 noname 0.0310 96 H36 -1.1710 -7.8476 10.4970 H 1 noname 0.1255 97 H37 -2.6452 -7.9925 11.0581 H 1 noname 0.1255 98 H38 -12.2932 -3.9481 3.1461 H 1 noname 0.0601 99 H39 -7.1079 -13.0237 5.6870 H 1 noname 0.0243 100 H40 -8.5761 -12.4957 4.8303 H 1 noname 0.0243 101 H41 -7.1262 -12.9604 3.9082 H 1 noname 0.0243 102 H42 -4.0727 -9.2843 1.7265 H 1 noname 0.0529 103 H43 -5.4968 -9.7260 2.6988 H 1 noname 0.0529 104 H44 -4.2863 -8.5979 3.3549 H 1 noname 0.0529 105 H45 -13.6333 -5.9954 2.8220 H 1 noname 0.0257 106 H46 -12.5539 -6.1482 4.2290 H 1 noname 0.0257 107 H47 -12.1448 -6.9638 2.7007 H 1 noname 0.0257 108 H48 -9.2462 -6.3763 -0.9773 H 1 noname 0.2107 109 H49 -12.3094 -4.8387 -2.9832 H 1 noname 0.0394 110 H50 -12.3031 -6.7123 -2.4798 H 1 noname 0.0394 111 H51 -12.9808 -6.6597 -0.8347 H 1 noname 0.0394 112 H52 -11.4158 -7.4555 -1.1275 H 1 noname 0.0394 113 H53 -12.9686 -4.0369 -1.5372 H 1 noname 0.0394 114 H54 -11.4034 -3.5176 -2.2071 H 1 noname 0.0394 115 H55 0.6455 -5.0176 8.3031 H 1 noname 0.0706 116 H56 0.8226 -2.8811 9.5106 H 1 noname 0.0262 117 H57 -0.8935 -3.3328 9.3709 H 1 noname 0.0262 118 H58 -0.0344 -3.5662 10.9123 H 1 noname 0.0262 119 H59 4.6154 -8.9630 9.5194 H 1 noname 0.0646 120 H60 6.3095 -10.5335 10.2029 H 1 noname 0.0623 121 H61 6.4173 -8.7149 13.9896 H 1 noname 0.0839 122 H62 7.2366 -10.4280 12.4531 H 1 noname 0.0638 @BOND 1 1 54 1 2 1 55 1 3 2 20 1 4 2 26 1 5 3 23 1 6 3 42 1 7 31 4 1 8 37 4 1 9 28 5 1 10 5 48 1 11 6 25 2 12 7 26 2 13 8 37 1 14 8 46 1 15 41 9 1 16 9 108 1 17 10 40 2 18 11 42 2 19 12 14 1 20 52 12 1 21 13 33 1 22 13 96 1 23 13 97 1 24 14 33 2 25 43 15 1 26 15 50 1 27 15 51 1 28 16 17 1 29 16 54 2 30 17 55 2 31 18 56 1 32 18 59 2 33 19 20 1 34 19 21 1 35 19 22 1 36 19 61 1 37 20 23 1 38 20 24 1 39 21 25 1 40 21 30 1 41 21 62 1 42 22 26 1 43 22 33 1 44 22 63 1 45 23 32 1 46 23 64 1 47 24 65 1 48 24 66 1 49 24 67 1 50 25 27 1 51 27 29 1 52 27 35 1 53 27 68 1 54 28 29 1 55 28 31 1 56 28 36 1 57 29 69 1 58 29 70 1 59 30 71 1 60 30 72 1 61 30 73 1 62 31 34 1 63 31 74 1 64 32 38 1 65 32 75 1 66 32 76 1 67 34 40 1 68 34 44 1 69 34 77 1 70 35 78 1 71 35 79 1 72 35 80 1 73 36 81 1 74 36 82 1 75 36 83 1 76 37 41 1 77 37 84 1 78 38 85 1 79 38 86 1 80 38 87 1 81 39 40 1 82 39 42 1 83 39 47 1 84 39 88 1 85 41 43 1 86 41 89 1 87 43 45 1 88 43 90 1 89 44 91 1 90 44 92 1 91 44 93 1 92 45 46 1 93 45 94 1 94 45 95 1 95 46 49 1 96 46 98 1 97 47 99 1 98 47 100 1 99 47 101 1 100 48 102 1 101 48 103 1 102 48 104 1 103 49 105 1 104 49 106 1 105 49 107 1 106 50 109 1 107 50 113 1 108 50 114 1 109 51 110 1 110 51 111 1 111 51 112 1 112 52 53 1 113 52 54 1 114 52 115 1 115 53 116 1 116 53 117 1 117 53 118 1 118 55 56 1 119 56 57 2 120 57 58 1 121 57 119 1 122 58 60 2 123 58 120 1 124 59 60 1 125 59 121 1 126 60 122 1 @SUBSTRUCTURE 1 noname 1