@MOLECULE DB03727 86 90 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3606 -3.4990 6.1829 O.2 1 noname -0.2558 2 C1 -1.2721 -3.4001 4.9400 C.2 1 noname 0.1349 3 O2 -0.9117 -4.4713 4.2015 O.3 1 noname -0.2188 4 C2 -1.5585 -2.1261 4.2868 C.3 1 noname 0.0376 5 C3 -1.3772 -2.2760 2.7750 C.3 1 noname -0.0161 6 C4 -1.6636 -1.0021 2.1218 C.2 1 noname 0.0067 7 C5 -2.9098 -0.5712 1.6491 C.2 1 noname 0.0139 8 C6 -0.7474 0.0148 1.8513 C.2 1 noname 0.0062 9 N1 -2.7746 0.6696 1.1458 N.2 1 noname -0.2319 10 C7 -4.0821 -1.3615 1.7398 C.2 1 noname -0.0070 11 C8 -1.4772 1.0247 1.2271 C.2 1 noname 0.0138 12 C9 0.6799 0.0198 2.1585 C.3 1 noname 0.0139 13 C10 -5.4393 -1.0224 1.5651 C.2 1 noname -0.0987 14 C11 -0.9381 2.2336 0.7601 C.2 1 noname -0.0027 15 N2 -5.9034 0.1913 1.2373 N.3 1 noname -0.0792 16 C12 -6.5169 -1.8556 1.8824 C.2 1 noname -0.0292 17 C13 -1.7765 3.2945 0.3746 C.2 1 noname -0.0779 18 C14 -7.2440 0.1911 1.4184 C.2 1 noname -0.0779 19 C15 -7.6758 -1.0839 1.7872 C.2 1 noname -0.0248 20 C16 -6.4432 -3.2679 2.2451 C.3 1 noname 0.0095 21 N3 -3.1216 3.2802 0.4912 N.3 1 noname -0.0792 22 C17 -1.3745 4.5418 -0.0896 C.2 1 noname -0.0248 23 C18 -8.0958 1.3069 1.3505 C.2 1 noname -0.0027 24 C19 -9.0494 -1.5184 2.0236 C.3 1 noname -0.0164 25 C20 -3.6237 4.4650 0.1509 C.2 1 noname -0.0987 26 C21 -2.5556 5.2720 -0.2349 C.2 1 noname -0.0292 27 C22 -0.0129 4.9906 -0.3654 C.3 1 noname -0.0164 28 C23 -7.5962 2.5821 1.0765 C.2 1 noname 0.0138 29 C24 -9.6548 -2.0301 0.7149 C.3 1 noname 0.0376 30 C25 -4.9707 4.8570 0.2248 C.2 1 noname -0.0070 31 C26 -2.6547 6.6487 -0.7108 C.3 1 noname 0.0095 32 C27 0.5842 5.6143 0.8977 C.3 1 noname 0.0376 33 N4 -6.2891 2.8530 0.8833 N.2 1 noname -0.2319 34 C28 -8.3435 3.7441 0.9710 C.2 1 noname 0.0062 35 C29 -11.0284 -2.4646 0.9512 C.2 1 noname 0.1349 36 C30 -6.1507 4.1565 0.5848 C.2 1 noname 0.0139 37 C31 1.9458 6.0631 0.6220 C.2 1 noname 0.1349 38 C32 -7.4230 4.7430 0.6438 C.2 1 noname 0.0067 39 C33 -9.7835 3.8928 1.1610 C.3 1 noname 0.0139 40 O3 -11.7106 -2.9208 0.0083 O.2 1 noname -0.2558 41 O4 -11.5618 -2.3738 2.1880 O.3 1 noname -0.2188 42 O5 2.6199 6.6056 1.5241 O.2 1 noname -0.2558 43 O6 2.4770 5.8922 -0.6073 O.3 1 noname -0.2188 44 C34 -7.7316 6.1500 0.4053 C.3 1 noname -0.0161 45 C35 -7.6452 6.9217 1.7236 C.3 1 noname 0.0376 46 C36 -7.9538 8.3286 1.4850 C.2 1 noname 0.1349 47 O7 -7.9402 9.1412 2.4348 O.2 1 noname -0.2558 48 O8 -8.2538 8.7520 0.2387 O.3 1 noname -0.2188 49 H1 -0.6684 -5.1944 4.7842 H 1 noname 0.2213 50 H2 -2.6132 -1.9240 4.4735 H 1 noname 0.0376 51 H3 -0.7989 -1.4298 4.6420 H 1 noname 0.0376 52 H4 -0.3225 -2.4782 2.5883 H 1 noname 0.0322 53 H5 -2.1368 -2.9724 2.4198 H 1 noname 0.0322 54 H6 -3.9106 -2.4094 1.9861 H 1 noname 0.0665 55 H7 0.8189 0.0203 3.2396 H 1 noname 0.0280 56 H8 1.1464 -0.8685 1.7327 H 1 noname 0.0280 57 H9 1.1401 0.9114 1.7327 H 1 noname 0.0280 58 H10 0.1438 2.3499 0.6960 H 1 noname 0.0665 59 H11 -5.3436 0.9666 0.9122 H 1 noname 0.1528 60 H12 -6.4382 -3.3643 3.3308 H 1 noname 0.0280 61 H13 -7.3070 -3.7932 1.8377 H 1 noname 0.0280 62 H14 -5.5294 -3.7004 1.8377 H 1 noname 0.0280 63 H15 -3.6762 2.4914 0.7917 H 1 noname 0.1528 64 H16 -9.1661 1.1807 1.5137 H 1 noname 0.0665 65 H17 -8.9828 -2.3639 2.7082 H 1 noname 0.0322 66 H18 -9.6010 -0.6242 2.3139 H 1 noname 0.0322 67 H19 0.5596 4.0908 -0.5904 H 1 noname 0.0322 68 H20 -0.1028 5.7802 -1.1115 H 1 noname 0.0322 69 H21 -9.7214 -1.1846 0.0302 H 1 noname 0.0376 70 H22 -9.1032 -2.9243 0.4246 H 1 noname 0.0376 71 H23 -5.1303 5.9001 -0.0483 H 1 noname 0.0665 72 H24 -2.7034 7.3254 0.1423 H 1 noname 0.0280 73 H25 -1.7796 6.8882 -1.3150 H 1 noname 0.0280 74 H26 -3.5550 6.7604 -1.3150 H 1 noname 0.0280 75 H27 0.0117 6.5142 1.1228 H 1 noname 0.0376 76 H28 0.6741 4.8248 1.6438 H 1 noname 0.0376 77 H29 -10.0088 3.9161 2.2272 H 1 noname 0.0280 78 H30 -10.1169 4.8220 0.6988 H 1 noname 0.0280 79 H31 -10.2997 3.0514 0.6988 H 1 noname 0.0280 80 H32 -11.7123 -3.2553 2.5371 H 1 noname 0.2213 81 H33 2.5574 4.9539 -0.7935 H 1 noname 0.2213 82 H34 -6.9423 6.5235 -0.2472 H 1 noname 0.0322 83 H35 -8.7700 6.1773 0.0752 H 1 noname 0.0322 84 H36 -8.4344 6.5481 2.3760 H 1 noname 0.0376 85 H37 -6.6067 6.8943 2.0536 H 1 noname 0.0376 86 H38 -8.3913 7.9929 -0.3326 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 11 1 11 8 12 1 12 9 11 2 13 10 13 1 14 11 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 1 22 17 22 1 23 18 23 1 24 18 19 2 25 19 24 1 26 21 25 1 27 22 26 2 28 22 27 1 29 23 28 2 30 24 29 1 31 25 30 2 32 25 26 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 32 37 1 40 33 36 2 41 34 38 2 42 34 39 1 43 35 40 2 44 35 41 1 45 36 38 1 46 37 42 2 47 37 43 1 48 38 44 1 49 44 45 1 50 45 46 1 51 46 47 2 52 46 48 1 53 3 49 1 54 4 50 1 55 4 51 1 56 5 52 1 57 5 53 1 58 10 54 1 59 12 55 1 60 12 56 1 61 12 57 1 62 14 58 1 63 15 59 1 64 20 60 1 65 20 61 1 66 20 62 1 67 21 63 1 68 23 64 1 69 24 65 1 70 24 66 1 71 27 67 1 72 27 68 1 73 29 69 1 74 29 70 1 75 30 71 1 76 31 72 1 77 31 73 1 78 31 74 1 79 32 75 1 80 32 76 1 81 39 77 1 82 39 78 1 83 39 79 1 84 41 80 1 85 43 81 1 86 44 82 1 87 44 83 1 88 45 84 1 89 45 85 1 90 48 86 1 @SUBSTRUCTURE 1 noname 1