@MOLECULE 118984403 126 132 1 SMALL USER_CHARGES @ATOM 1 O1 9.4845 -4.4982 -21.4098 O.3 1 noname -0.2060 2 O2 12.5402 -8.6517 -22.9850 O.3 1 noname -0.2060 3 O3 11.1200 -6.0654 -20.7920 O.2 1 noname -0.2564 4 O4 11.2729 -8.8280 -20.9769 O.2 1 noname -0.2564 5 C1 8.1232 -0.4135 -21.7147 C.3 1 noname -0.0260 6 C2 15.4961 -12.1606 -20.9989 C.3 1 noname -0.0260 7 C3 9.1759 -1.6069 -21.5394 C.3 1 noname -0.0281 8 C4 15.6765 -10.6404 -21.5690 C.3 1 noname -0.0281 9 C5 7.9345 -0.2326 -23.2847 C.3 1 noname -0.0328 10 C6 14.8121 -11.8973 -19.5991 C.3 1 noname -0.0328 11 C7 9.2875 -0.1707 -24.1286 C.3 1 noname -0.0377 12 C8 15.5794 -10.8109 -18.6856 C.3 1 noname -0.0377 13 C9 9.1012 -2.4420 -20.1817 C.3 1 noname -0.0051 14 C10 14.6544 -10.1783 -22.7410 C.3 1 noname -0.0051 15 C11 10.5852 -1.2350 -22.1181 C.3 1 noname -0.0490 16 C12 16.8938 -9.9307 -20.8651 C.3 1 noname -0.0490 17 C13 6.7607 -0.7389 -20.9980 C.3 1 noname -0.0473 18 C14 14.6920 -13.1002 -21.9679 C.3 1 noname -0.0473 19 C15 10.4976 -1.0210 -23.6510 C.3 1 noname -0.0498 20 C16 16.8910 -10.1555 -19.2966 C.3 1 noname -0.0498 21 C17 6.9405 0.8693 -23.8088 C.3 1 noname -0.0494 22 C18 14.1496 -12.9044 -18.6470 C.3 1 noname -0.0494 23 C19 9.0070 -0.5878 -25.6087 C.3 1 noname -0.0470 24 C20 14.4804 -9.8491 -18.1353 C.3 1 noname -0.0470 25 C21 7.6238 -2.8000 -19.7954 C.3 1 noname -0.0453 26 C22 14.0239 -11.3277 -23.5714 C.3 1 noname -0.0453 27 C23 6.4865 -2.2304 -20.6866 C.3 1 noname -0.0521 28 C24 14.6962 -12.7027 -23.4586 C.3 1 noname -0.0521 29 C25 7.5991 -0.1904 -26.1598 C.3 1 noname -0.0388 30 C26 13.2600 -10.5722 -17.4638 C.3 1 noname -0.0388 31 C27 8.5334 0.9066 -20.9953 C.3 1 noname -0.0591 32 C28 16.7669 -13.0459 -20.8744 C.3 1 noname -0.0591 33 C29 6.8776 0.9489 -25.3692 C.3 1 noname -0.0499 34 C30 13.3121 -12.1581 -17.5090 C.3 1 noname -0.0499 35 C31 9.8887 -3.7834 -20.2455 C.3 1 noname 0.0624 36 C32 13.2766 -9.5865 -22.2246 C.3 1 noname 0.0624 37 C33 9.6619 -1.7175 -18.9430 C.3 1 noname -0.0571 38 C34 15.3193 -9.2429 -23.7635 C.3 1 noname -0.0571 39 C35 6.6828 -1.4239 -26.2832 C.3 1 noname -0.0442 40 C36 11.9608 -10.0860 -18.1093 C.3 1 noname -0.0442 41 C37 7.3154 -2.4354 -27.2411 C.3 1 noname -0.0625 42 C38 5.3181 -0.9934 -26.8245 C.3 1 noname -0.0625 43 C39 11.8287 -8.5743 -17.9135 C.3 1 noname -0.0625 44 C40 10.7711 -10.7909 -17.4546 C.3 1 noname -0.0625 45 C41 10.2035 -5.7150 -21.5665 C.2 1 noname 0.0997 46 C42 11.3783 -8.4920 -22.1762 C.2 1 noname 0.0997 47 C43 9.7705 -6.5399 -22.7362 C.2 1 noname 0.0455 48 C44 10.3252 -7.8669 -22.9863 C.2 1 noname 0.0455 49 C45 8.7909 -6.0272 -23.6375 C.2 1 noname 0.0095 50 C46 9.8781 -8.6555 -24.0834 C.2 1 noname 0.0095 51 C47 8.3681 -6.8156 -24.7471 C.2 1 noname -0.0198 52 C48 8.9035 -8.1131 -24.9622 C.2 1 noname -0.0198 53 H1 8.8217 -2.3660 -22.2512 H 1 noname 0.0315 54 H2 15.1917 -9.9216 -20.9365 H 1 noname 0.0315 55 H3 7.4266 -1.1648 -23.5594 H 1 noname 0.0311 56 H4 13.8676 -11.4844 -20.0028 H 1 noname 0.0311 57 H5 9.6545 0.8596 -24.1523 H 1 noname 0.0306 58 H6 15.9766 -11.2317 -17.7681 H 1 noname 0.0306 59 H7 10.9434 -0.3214 -21.6436 H 1 noname 0.0270 60 H8 11.3023 -2.0365 -21.9406 H 1 noname 0.0270 61 H9 16.8648 -8.8623 -21.0791 H 1 noname 0.0270 62 H10 17.8337 -10.3311 -21.2450 H 1 noname 0.0270 63 H11 5.9361 -0.3324 -21.5835 H 1 noname 0.0272 64 H12 6.8228 -0.2489 -20.0263 H 1 noname 0.0272 65 H13 13.6633 -13.1880 -21.6182 H 1 noname 0.0272 66 H14 15.1383 -14.0898 -21.8706 H 1 noname 0.0272 67 H15 10.4824 -1.9886 -24.1527 H 1 noname 0.0269 68 H16 11.4208 -0.5601 -24.0023 H 1 noname 0.0269 69 H17 17.0928 -9.2098 -18.7936 H 1 noname 0.0269 70 H18 17.6890 -10.8730 -19.1056 H 1 noname 0.0269 71 H19 5.9429 0.6760 -23.4144 H 1 noname 0.0270 72 H20 7.2610 1.8513 -23.4608 H 1 noname 0.0270 73 H21 13.4885 -13.5597 -19.2140 H 1 noname 0.0270 74 H22 14.9040 -13.5109 -18.1458 H 1 noname 0.0270 75 H23 9.1490 -1.6632 -25.7163 H 1 noname 0.0272 76 H24 9.7731 -0.0942 -26.2066 H 1 noname 0.0272 77 H25 14.1239 -9.2063 -18.9402 H 1 noname 0.0272 78 H26 14.9283 -9.1563 -17.4229 H 1 noname 0.0272 79 H27 7.4432 -2.5252 -18.7562 H 1 noname 0.0273 80 H28 7.5433 -3.8826 -19.6975 H 1 noname 0.0273 81 H29 12.9667 -11.4185 -23.3219 H 1 noname 0.0273 82 H30 14.0337 -11.0218 -24.6176 H 1 noname 0.0273 83 H31 5.5344 -2.3234 -20.1642 H 1 noname 0.0267 84 H32 6.4465 -2.7631 -21.6367 H 1 noname 0.0267 85 H33 14.1259 -13.4341 -24.0313 H 1 noname 0.0267 86 H34 15.7318 -12.6338 -23.7916 H 1 noname 0.0267 87 H35 7.7495 0.1549 -27.1805 H 1 noname 0.0305 88 H36 13.1746 -10.2452 -16.4275 H 1 noname 0.0305 89 H37 7.7682 1.6645 -21.1627 H 1 noname 0.0236 90 H38 8.6337 0.7215 -19.9258 H 1 noname 0.0236 91 H39 9.4853 1.2570 -21.3942 H 1 noname 0.0236 92 H40 16.4907 -14.0250 -20.4832 H 1 noname 0.0236 93 H41 17.2257 -13.1631 -21.8562 H 1 noname 0.0236 94 H42 17.4759 -12.5705 -20.1965 H 1 noname 0.0236 95 H43 5.8371 1.0099 -25.6883 H 1 noname 0.0269 96 H44 7.4133 1.8615 -25.6306 H 1 noname 0.0269 97 H45 12.2975 -12.5558 -17.4848 H 1 noname 0.0269 98 H46 13.7813 -12.4843 -16.5809 H 1 noname 0.0269 99 H47 9.6667 -4.3776 -19.3591 H 1 noname 0.0579 100 H48 10.9630 -3.6121 -20.3140 H 1 noname 0.0579 101 H49 12.6220 -10.4030 -21.9196 H 1 noname 0.0579 102 H50 13.5056 -9.0415 -21.3089 H 1 noname 0.0579 103 H51 9.5675 -2.3638 -18.0703 H 1 noname 0.0237 104 H52 9.1020 -0.7973 -18.7758 H 1 noname 0.0237 105 H53 10.7128 -1.4788 -19.1063 H 1 noname 0.0237 106 H54 14.5926 -8.9631 -24.5263 H 1 noname 0.0237 107 H55 15.6775 -8.3467 -23.2569 H 1 noname 0.0237 108 H56 16.1592 -9.7554 -24.2324 H 1 noname 0.0237 109 H57 6.5564 -1.8823 -25.3023 H 1 noname 0.0300 110 H58 11.9770 -10.3143 -19.1750 H 1 noname 0.0300 111 H59 6.6675 -3.3076 -27.3283 H 1 noname 0.0233 112 H60 7.4417 -1.9771 -28.2219 H 1 noname 0.0233 113 H61 8.2876 -2.7422 -26.8554 H 1 noname 0.0233 114 H62 4.6701 -1.8655 -26.9118 H 1 noname 0.0233 115 H63 4.8674 -0.2727 -26.1421 H 1 noname 0.0233 116 H64 5.4444 -0.5350 -27.8054 H 1 noname 0.0233 117 H65 9.8456 -10.4445 -17.9145 H 1 noname 0.0233 118 H66 10.9031 -8.2279 -18.3733 H 1 noname 0.0233 119 H67 11.8125 -8.3460 -16.8478 H 1 noname 0.0233 120 H68 12.6763 -8.0721 -18.3798 H 1 noname 0.0233 121 H69 10.7550 -10.5626 -16.3889 H 1 noname 0.0233 122 H70 10.8652 -11.8679 -17.5941 H 1 noname 0.0233 123 H71 8.3944 -5.0994 -23.4884 H 1 noname 0.0631 124 H72 10.2507 -9.5927 -24.2356 H 1 noname 0.0631 125 H73 7.6728 -6.4435 -25.3941 H 1 noname 0.0622 126 H74 8.5835 -8.6633 -25.7592 H 1 noname 0.0622 @BOND 1 1 35 1 2 1 45 1 3 2 36 1 4 2 46 1 5 3 45 2 6 4 46 2 7 5 7 1 8 5 9 1 9 5 17 1 10 5 31 1 11 6 8 1 12 6 10 1 13 6 18 1 14 6 32 1 15 7 13 1 16 7 15 1 17 7 53 1 18 8 14 1 19 8 16 1 20 8 54 1 21 9 11 1 22 9 21 1 23 9 55 1 24 10 12 1 25 10 22 1 26 10 56 1 27 11 19 1 28 11 23 1 29 11 57 1 30 12 20 1 31 12 24 1 32 12 58 1 33 13 25 1 34 13 35 1 35 13 37 1 36 14 26 1 37 14 36 1 38 14 38 1 39 15 19 1 40 15 59 1 41 15 60 1 42 16 20 1 43 16 61 1 44 16 62 1 45 17 27 1 46 17 63 1 47 17 64 1 48 18 28 1 49 18 65 1 50 18 66 1 51 19 67 1 52 19 68 1 53 20 69 1 54 20 70 1 55 21 33 1 56 21 71 1 57 21 72 1 58 22 34 1 59 22 73 1 60 22 74 1 61 23 29 1 62 23 75 1 63 23 76 1 64 24 30 1 65 24 77 1 66 24 78 1 67 25 27 1 68 25 79 1 69 25 80 1 70 26 28 1 71 26 81 1 72 26 82 1 73 27 83 1 74 27 84 1 75 28 85 1 76 28 86 1 77 29 33 1 78 29 39 1 79 29 87 1 80 30 34 1 81 30 40 1 82 30 88 1 83 31 89 1 84 31 90 1 85 31 91 1 86 32 92 1 87 32 93 1 88 32 94 1 89 33 95 1 90 33 96 1 91 34 97 1 92 34 98 1 93 35 99 1 94 35 100 1 95 36 101 1 96 36 102 1 97 37 103 1 98 37 104 1 99 37 105 1 100 38 106 1 101 38 107 1 102 38 108 1 103 39 41 1 104 39 42 1 105 39 109 1 106 40 43 1 107 40 44 1 108 40 110 1 109 41 111 1 110 41 112 1 111 41 113 1 112 42 114 1 113 42 115 1 114 42 116 1 115 43 118 1 116 43 119 1 117 43 120 1 118 44 117 1 119 44 121 1 120 44 122 1 121 45 47 1 122 46 48 1 123 47 48 1 124 47 49 2 125 48 50 2 126 49 51 1 127 49 123 1 128 50 52 1 129 50 124 1 130 51 52 2 131 51 125 1 132 52 126 1 @SUBSTRUCTURE 1 noname 1