@MOLECULE 101306709 99 102 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4338 -3.5806 -0.1775 O.3 1 noname -0.3393 2 O2 5.3378 -3.3424 0.2863 O.3 1 noname -0.3914 3 O3 0.2261 -2.8434 3.4219 O.3 1 noname -0.3896 4 O4 4.9853 -7.3203 1.2689 O.3 1 noname -0.3839 5 O5 -1.3939 -4.7175 -2.0399 O.3 1 noname -0.3413 6 O6 1.3334 0.0582 2.0770 O.3 1 noname -0.2076 7 O7 1.2561 -2.6763 -2.2376 O.3 1 noname -0.3849 8 O8 0.5438 -5.6283 -4.1713 O.3 1 noname -0.3873 9 O9 -0.4441 -2.0893 -4.2541 O.3 1 noname -0.3874 10 O10 -4.1264 -4.4152 -2.6834 O.3 1 noname -0.3686 11 O11 1.1188 0.3366 4.3016 O.2 1 noname -0.2553 12 C1 2.9501 -3.5246 1.2326 C.3 1 noname 0.0358 13 C2 0.7844 -6.1509 1.6289 C.3 1 noname -0.0147 14 C3 0.2813 -5.2680 2.8126 C.3 1 noname -0.0086 15 C4 2.1424 -6.0146 1.0346 C.2 1 noname -0.0670 16 C5 1.7888 -2.7641 0.7154 C.2 1 noname -0.0385 17 C6 2.5955 -7.3237 0.5207 C.3 1 noname 0.0036 18 C7 0.3751 -3.1324 0.9767 C.3 1 noname 0.1092 19 C8 4.1632 -2.6437 0.7083 C.3 1 noname 0.0705 20 C9 -0.0589 -3.7732 2.3739 C.3 1 noname 0.0874 21 C10 0.5902 -7.6825 1.7943 C.3 1 noname -0.0457 22 C11 2.9781 -4.9542 0.8441 C.2 1 noname -0.0693 23 C12 1.3851 -8.2565 0.6168 C.3 1 noname -0.0439 24 C13 2.2246 -1.6817 0.0125 C.2 1 noname -0.0480 25 C14 3.5777 -1.8413 -0.4208 C.3 1 noname -0.0039 26 C15 3.1321 -3.4571 2.7748 C.3 1 noname -0.0497 27 C16 1.4701 -0.4495 -0.2744 C.3 1 noname 0.0015 28 C17 1.0367 -5.5153 4.1495 C.3 1 noname -0.0594 29 C18 3.7467 -8.0125 1.3098 C.3 1 noname 0.0528 30 C19 -0.1475 -4.4612 -1.3392 C.3 1 noname 0.1872 31 C20 1.7422 0.5822 0.8221 C.3 1 noname 0.0627 32 C21 1.5429 0.2387 -1.6607 C.3 1 noname -0.0565 33 C22 0.9788 -4.0419 -2.3273 C.3 1 noname 0.1334 34 C23 0.6413 -4.2379 -3.8202 C.3 1 noname 0.1134 35 C24 -1.7813 -3.7380 -3.0258 C.3 1 noname 0.1127 36 C25 -0.6929 -3.4884 -4.1352 C.3 1 noname 0.1112 37 C26 5.9539 -8.0384 2.0189 C.3 1 noname 0.0356 38 C27 -3.1005 -4.2332 -3.6493 C.3 1 noname 0.0769 39 C28 1.4787 0.7978 3.1970 C.2 1 noname 0.1384 40 C29 -5.3074 -4.8705 -3.3272 C.3 1 noname 0.0806 41 C30 2.0560 2.1365 3.1180 C.3 1 noname 0.0220 42 C31 -5.0254 -6.2007 -4.0285 C.3 1 noname -0.0324 43 C32 -5.7569 -3.8348 -4.3598 C.3 1 noname -0.0324 44 C33 -6.3399 -5.0536 -2.3550 C.2 1 noname -0.0744 45 C34 -7.5421 -5.4783 -2.7337 C.2 1 noname -0.0864 46 H1 0.0172 -5.9458 0.8980 H 1 noname 0.0352 47 H2 -0.6953 -5.6859 3.0937 H 1 noname 0.0333 48 H3 2.8761 -7.2453 -0.5403 H 1 noname 0.0372 49 H4 -0.0895 -2.1521 1.0878 H 1 noname 0.0680 50 H5 4.5209 -1.8393 1.3762 H 1 noname 0.0615 51 H6 -1.1486 -3.7291 2.3367 H 1 noname 0.0634 52 H7 -0.4647 -7.9300 1.6757 H 1 noname 0.0273 53 H8 1.0348 -8.0109 2.7338 H 1 noname 0.0273 54 H9 3.8063 -5.1905 0.3645 H 1 noname 0.0585 55 H10 0.7923 -8.1777 -0.2945 H 1 noname 0.0274 56 H11 1.6590 -9.3027 0.7530 H 1 noname 0.0274 57 H12 3.5988 -2.4328 -1.3360 H 1 noname 0.0339 58 H13 4.0818 -0.9001 -0.6403 H 1 noname 0.0339 59 H14 4.0054 -4.0419 3.0635 H 1 noname 0.0243 60 H15 2.2459 -3.8622 3.2633 H 1 noname 0.0243 61 H16 3.2726 -2.4199 3.0790 H 1 noname 0.0243 62 H17 0.4274 -0.7028 -0.0827 H 1 noname 0.0370 63 H18 0.6292 -4.8643 4.9230 H 1 noname 0.0234 64 H19 0.9141 -6.5562 4.4490 H 1 noname 0.0234 65 H20 2.0963 -5.2988 4.0136 H 1 noname 0.0234 66 H21 3.4429 -8.1527 2.3472 H 1 noname 0.0572 67 H22 3.9368 -8.9969 0.8821 H 1 noname 0.0572 68 H23 5.6949 -3.8633 1.0356 H 1 noname 0.2104 69 H24 -0.3113 -3.0655 4.2108 H 1 noname 0.2105 70 H25 0.0983 -5.4802 -1.0571 H 1 noname 0.0951 71 H26 1.1839 1.4939 0.6098 H 1 noname 0.0579 72 H27 2.8082 0.8076 0.8524 H 1 noname 0.0579 73 H28 0.9134 1.1285 -1.6581 H 1 noname 0.0237 74 H29 1.1929 -0.4518 -2.4280 H 1 noname 0.0237 75 H30 2.5738 0.5235 -1.8712 H 1 noname 0.0237 76 H31 1.8978 -4.5483 -2.0703 H 1 noname 0.0682 77 H32 1.4679 -3.8451 -4.4256 H 1 noname 0.0658 78 H33 -1.9782 -2.8026 -2.4920 H 1 noname 0.0657 79 H34 -1.0127 -3.8082 -5.1377 H 1 noname 0.0657 80 H35 6.9050 -7.5068 1.9875 H 1 noname 0.0529 81 H36 5.6207 -8.1262 3.0531 H 1 noname 0.0529 82 H37 6.0795 -9.0334 1.5920 H 1 noname 0.0529 83 H38 -3.4348 -3.5222 -4.4048 H 1 noname 0.0595 84 H39 -2.9363 -5.1742 -4.1744 H 1 noname 0.0595 85 H40 1.9676 -2.4452 -2.8707 H 1 noname 0.2108 86 H41 1.3987 -6.0718 -3.9898 H 1 noname 0.2106 87 H42 -1.2837 -1.6239 -4.4515 H 1 noname 0.2106 88 H43 2.9584 2.1796 3.7279 H 1 noname 0.0336 89 H44 1.3341 2.8658 3.4853 H 1 noname 0.0336 90 H45 2.3067 2.3635 2.0818 H 1 noname 0.0336 91 H46 -5.9319 -6.5502 -4.5227 H 1 noname 0.0263 92 H47 -4.7051 -6.9385 -3.2929 H 1 noname 0.0263 93 H48 -4.2383 -6.0612 -4.7695 H 1 noname 0.0263 94 H49 -6.6634 -4.1843 -4.8540 H 1 noname 0.0263 95 H50 -5.9578 -2.8871 -3.8602 H 1 noname 0.0263 96 H51 -4.9699 -3.6953 -5.1009 H 1 noname 0.0263 97 H52 -6.1600 -4.8642 -1.4001 H 1 noname 0.0599 98 H53 -8.2569 -5.6051 -2.0607 H 1 noname 0.0535 99 H54 -7.7220 -5.6677 -3.6886 H 1 noname 0.0535 @BOND 1 18 1 1 2 30 1 1 3 19 2 1 4 2 68 1 5 20 3 1 6 3 69 1 7 4 29 1 8 4 37 1 9 5 30 1 10 5 35 1 11 6 31 1 12 6 39 1 13 33 7 1 14 7 85 1 15 34 8 1 16 8 86 1 17 36 9 1 18 9 87 1 19 10 38 1 20 10 40 1 21 11 39 2 22 12 16 1 23 12 19 1 24 12 22 1 25 12 26 1 26 13 14 1 27 13 15 1 28 13 21 1 29 13 46 1 30 14 20 1 31 14 28 1 32 14 47 1 33 15 17 1 34 15 22 2 35 16 18 1 36 16 24 2 37 17 23 1 38 17 29 1 39 17 48 1 40 18 20 1 41 18 49 1 42 19 25 1 43 19 50 1 44 20 51 1 45 21 23 1 46 21 52 1 47 21 53 1 48 22 54 1 49 23 55 1 50 23 56 1 51 24 25 1 52 24 27 1 53 25 57 1 54 25 58 1 55 26 59 1 56 26 60 1 57 26 61 1 58 27 31 1 59 27 32 1 60 27 62 1 61 28 63 1 62 28 64 1 63 28 65 1 64 29 66 1 65 29 67 1 66 30 33 1 67 30 70 1 68 31 71 1 69 31 72 1 70 32 73 1 71 32 74 1 72 32 75 1 73 33 34 1 74 33 76 1 75 34 36 1 76 34 77 1 77 35 36 1 78 35 38 1 79 35 78 1 80 36 79 1 81 37 80 1 82 37 81 1 83 37 82 1 84 38 83 1 85 38 84 1 86 39 41 1 87 40 42 1 88 40 43 1 89 40 44 1 90 41 88 1 91 41 89 1 92 41 90 1 93 42 91 1 94 42 92 1 95 42 93 1 96 43 94 1 97 43 95 1 98 43 96 1 99 44 45 2 100 44 97 1 101 45 98 1 102 45 99 1 @SUBSTRUCTURE 1 noname 1