@MOLECULE 102059832 88 89 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7764 -3.6586 2.4168 O.3 1 noname -0.1990 2 O2 -3.3183 -4.5125 4.0222 O.2 1 noname -0.2473 3 O3 -2.5876 0.2364 1.2995 O.2 1 noname -0.2953 4 O4 -1.9649 -6.7976 -0.5802 O.2 1 noname -0.2898 5 O5 -2.4882 -2.7858 -3.4002 O.2 1 noname -0.2899 6 N1 -3.2924 -5.4355 0.9030 N.3 1 noname -0.0653 7 N2 -2.5665 -0.6398 -0.9227 N.3 1 noname -0.0712 8 N3 -2.1426 -3.7723 -1.2534 N.3 1 noname -0.0661 9 C1 -3.3185 -2.2318 3.6124 C.3 1 noname -0.0167 10 C2 -2.4149 -2.3797 2.3867 C.3 1 noname 0.0781 11 C3 -4.0018 -0.8632 3.5802 C.3 1 noname -0.0482 12 C4 -3.2295 -2.0950 1.1110 C.3 1 noname 0.0484 13 C5 -4.9054 -0.7153 4.8059 C.3 1 noname -0.0529 14 C6 -2.6526 -5.9454 2.1160 C.3 1 noname 0.1027 15 C7 -3.5128 -7.1081 2.6459 C.3 1 noname -0.0190 16 C8 -2.4764 -2.3515 4.8842 C.3 1 noname -0.0600 17 C9 -5.5887 0.6533 4.7737 C.3 1 noname -0.0533 18 C10 -1.4849 -1.3580 -1.6755 C.3 1 noname 0.0900 19 C11 -2.6501 -4.6623 2.9765 C.2 1 noname 0.1504 20 C12 -2.7760 -0.7451 0.5487 C.2 1 noname 0.0418 21 C13 -0.1344 -1.6118 -0.9394 C.3 1 noname -0.0227 22 C14 -2.8783 -7.6733 3.9183 C.3 1 noname -0.0515 23 C15 -3.1853 -4.8057 -1.4282 C.3 1 noname 0.0918 24 C16 -6.4923 0.8012 5.9994 C.3 1 noname -0.0535 25 C17 -3.5937 -8.2074 1.5848 C.3 1 noname -0.0605 26 C18 -2.7137 -5.8179 -0.3753 C.2 1 noname 0.0498 27 C19 -2.0840 -2.6697 -2.2231 C.2 1 noname 0.0495 28 C20 -3.3114 -5.5520 -2.7980 C.3 1 noname -0.0035 29 C21 -7.1756 2.1697 5.9672 C.3 1 noname -0.0561 30 C22 0.4829 -0.2730 -0.5302 C.3 1 noname -0.0608 31 C23 0.8249 -2.3512 -1.8742 C.3 1 noname -0.0608 32 C24 -3.7327 -8.8282 4.4446 C.3 1 noname -0.0650 33 C25 -4.3093 -6.6522 -2.8358 C.2 1 noname -0.0541 34 C26 -8.0792 2.3176 7.1929 C.3 1 noname -0.0654 35 C27 -5.6795 -6.3739 -3.1558 C.2 1 noname -0.0567 36 C28 -3.8958 -7.9948 -2.4785 C.2 1 noname -0.0567 37 C29 -6.6564 -7.4135 -3.0749 C.2 1 noname -0.0604 38 C30 -4.8638 -9.0331 -2.3824 C.2 1 noname -0.0604 39 C31 -6.2317 -8.7252 -2.6741 C.2 1 noname -0.0616 40 H1 -4.0754 -3.0161 3.6026 H 1 noname 0.0326 41 H2 -1.6553 -1.5996 2.4381 H 1 noname 0.0617 42 H3 -4.6017 -0.7779 2.6741 H 1 noname 0.0270 43 H4 -3.2449 -0.0789 3.5900 H 1 noname 0.0270 44 H5 -4.2897 -2.0472 1.3599 H 1 noname 0.0388 45 H6 -3.0949 -2.8482 0.3346 H 1 noname 0.0388 46 H7 -5.6623 -1.4996 4.7961 H 1 noname 0.0267 47 H8 -4.3055 -0.8006 5.7120 H 1 noname 0.0267 48 H9 -1.6283 -6.3214 2.0033 H 1 noname 0.0581 49 H10 -4.5158 -6.7452 2.8703 H 1 noname 0.0321 50 H11 -3.1202 -2.2462 5.7575 H 1 noname 0.0234 51 H12 -1.9896 -3.3265 4.9072 H 1 noname 0.0234 52 H13 -1.7195 -1.5672 4.8940 H 1 noname 0.0234 53 H14 -6.1886 0.7386 3.8676 H 1 noname 0.0266 54 H15 -4.8318 1.4376 4.7835 H 1 noname 0.0266 55 H16 -1.2808 -0.7630 -2.5816 H 1 noname 0.0569 56 H17 -0.3133 -2.2163 -0.0502 H 1 noname 0.0318 57 H18 -2.8206 -6.8901 4.6742 H 1 noname 0.0267 58 H19 -1.8753 -8.0362 3.6938 H 1 noname 0.0267 59 H20 -4.0741 -4.8631 0.9497 H 1 noname 0.1319 60 H21 -4.1541 -4.3606 -1.1690 H 1 noname 0.0569 61 H22 -7.2492 0.0169 5.9896 H 1 noname 0.0266 62 H23 -5.8924 0.7159 6.9055 H 1 noname 0.0266 63 H24 -3.1683 -0.0701 -1.4268 H 1 noname 0.1318 64 H25 -4.2025 -9.0302 1.9597 H 1 noname 0.0234 65 H26 -4.0457 -7.8048 0.6783 H 1 noname 0.0234 66 H27 -2.5908 -8.5703 1.3603 H 1 noname 0.0234 67 H28 -1.5130 -3.8209 -0.5172 H 1 noname 0.1319 68 H29 -3.5348 -4.8317 -3.5850 H 1 noname 0.0337 69 H30 -2.3227 -5.9828 -2.9557 H 1 noname 0.0337 70 H31 -7.7755 2.2550 5.0611 H 1 noname 0.0264 71 H32 -6.4187 2.9540 5.9770 H 1 noname 0.0264 72 H33 1.7692 -2.5287 -1.3595 H 1 noname 0.0234 73 H34 1.4272 -0.4504 -0.0155 H 1 noname 0.0234 74 H35 -0.2005 0.2538 0.1358 H 1 noname 0.0234 75 H36 0.6618 0.3315 -1.4194 H 1 noname 0.0234 76 H37 0.3851 -3.3050 -2.1658 H 1 noname 0.0234 77 H38 1.0038 -1.7467 -2.7634 H 1 noname 0.0234 78 H39 -3.2808 -9.2308 5.3511 H 1 noname 0.0230 79 H40 -4.7357 -8.4652 4.6690 H 1 noname 0.0230 80 H41 -3.7904 -9.6113 3.6886 H 1 noname 0.0230 81 H42 -8.5660 3.2926 7.1700 H 1 noname 0.0230 82 H43 -8.8361 1.5333 7.1831 H 1 noname 0.0230 83 H44 -7.4793 2.2323 8.0990 H 1 noname 0.0230 84 H45 -5.9564 -5.4345 -3.4408 H 1 noname 0.0625 85 H46 -2.9124 -8.1948 -2.2963 H 1 noname 0.0625 86 H47 -7.6344 -7.2278 -3.2972 H 1 noname 0.0622 87 H48 -4.5891 -9.9773 -2.1112 H 1 noname 0.0622 88 H49 -6.9297 -9.4647 -2.5943 H 1 noname 0.0622 @BOND 1 1 10 1 2 1 19 1 3 2 19 2 4 3 20 2 5 4 26 2 6 5 27 2 7 6 14 1 8 6 26 1 9 6 59 1 10 7 18 1 11 7 20 1 12 7 63 1 13 8 23 1 14 8 27 1 15 8 67 1 16 9 10 1 17 9 11 1 18 9 16 1 19 9 40 1 20 10 12 1 21 10 41 1 22 11 13 1 23 11 42 1 24 11 43 1 25 12 20 1 26 12 44 1 27 12 45 1 28 13 17 1 29 13 46 1 30 13 47 1 31 14 15 1 32 14 19 1 33 14 48 1 34 15 22 1 35 15 25 1 36 15 49 1 37 16 50 1 38 16 51 1 39 16 52 1 40 17 24 1 41 17 53 1 42 17 54 1 43 18 21 1 44 18 27 1 45 18 55 1 46 21 30 1 47 21 31 1 48 21 56 1 49 22 32 1 50 22 57 1 51 22 58 1 52 23 26 1 53 23 28 1 54 23 60 1 55 24 29 1 56 24 61 1 57 24 62 1 58 25 64 1 59 25 65 1 60 25 66 1 61 28 33 1 62 28 68 1 63 28 69 1 64 29 34 1 65 29 70 1 66 29 71 1 67 30 73 1 68 30 74 1 69 30 75 1 70 31 72 1 71 31 76 1 72 31 77 1 73 32 78 1 74 32 79 1 75 32 80 1 76 33 35 2 77 33 36 1 78 34 81 1 79 34 82 1 80 34 83 1 81 35 37 1 82 35 84 1 83 36 38 2 84 36 85 1 85 37 39 2 86 37 86 1 87 38 39 1 88 38 87 1 89 39 88 1 @SUBSTRUCTURE 1 noname 1