@MOLECULE DB04708 87 92 1 SMALL USER_CHARGES @ATOM 1 O1 3.4228 0.5220 -4.0700 O.2 1 noname -0.2905 2 C1 3.3657 0.2634 -2.8483 C.2 1 noname 0.1139 3 C2 2.4486 0.7015 -1.8538 C.2 1 noname 0.0383 4 C3 4.2553 -0.6128 -1.9829 C.3 1 noname 0.0920 5 C4 2.4583 -0.0324 -0.7429 C.2 1 noname -0.0972 6 C5 1.8073 1.9560 -2.1243 C.3 1 noname 0.0144 7 N1 3.4572 -0.8861 -0.8319 N.3 1 noname -0.1562 8 C6 5.5836 0.1352 -1.6349 C.3 1 noname -0.0016 9 C7 4.5620 -1.7874 -2.8828 C.3 1 noname 0.0011 10 C8 0.6070 2.3648 -1.4149 C.2 1 noname -0.0456 11 C9 2.8296 3.0852 -1.8142 C.3 1 noname -0.0347 12 C10 6.5733 -0.5798 -0.7971 C.2 1 noname -0.0540 13 C11 3.4931 -2.8305 -3.1445 C.3 1 noname 0.0725 14 C12 0.8173 3.5953 -0.7364 C.2 1 noname -0.0462 15 C13 -0.6780 1.7587 -1.5177 C.2 1 noname -0.0531 16 C14 2.1939 4.0850 -0.8523 C.3 1 noname -0.0067 17 C15 7.2661 -1.7191 -1.3262 C.2 1 noname -0.0566 18 C16 6.7939 -0.1322 0.5417 C.2 1 noname -0.0566 19 O2 3.0219 -3.3501 -1.9078 O.3 1 noname -0.3913 20 C17 4.0961 -3.9813 -3.9367 C.3 1 noname 0.0464 21 C18 -0.2709 4.3054 -0.1496 C.2 1 noname -0.0539 22 C19 -1.7647 2.4711 -0.9242 C.2 1 noname -0.0593 23 C20 3.0200 4.1287 0.4442 C.3 1 noname 0.0279 24 C21 8.1184 -2.4949 -0.4669 C.2 1 noname -0.0604 25 C22 7.6551 -0.8866 1.4036 C.2 1 noname -0.0604 26 N2 2.9427 -4.7858 -4.3025 N.3 1 noname -0.0339 27 C23 4.9070 -3.6885 -5.2499 C.3 1 noname -0.0093 28 C24 -1.5676 3.7184 -0.2609 C.2 1 noname -0.0595 29 C25 2.4198 5.0830 1.3719 C.2 1 noname 0.0328 30 C26 8.2826 -2.0637 0.8828 C.2 1 noname -0.0616 31 C27 2.7624 -5.8471 -3.3145 C.2 1 noname 0.0499 32 C28 5.5199 -4.8266 -5.9520 C.2 1 noname -0.0542 33 O3 2.0199 4.6988 2.4921 O.2 1 noname -0.2983 34 N3 2.2975 6.3709 1.0224 N.3 1 noname -0.0908 35 O4 3.3536 -5.9510 -2.2181 O.2 1 noname -0.2527 36 O5 1.7909 -6.7354 -3.8353 O.3 1 noname -0.1968 37 C29 5.4323 -6.1927 -5.4740 C.2 1 noname -0.0568 38 C30 6.1690 -4.5316 -7.1922 C.2 1 noname -0.0568 39 C31 1.5659 -7.7353 -2.8333 C.3 1 noname 0.0941 40 C32 5.9411 -7.2656 -6.2715 C.2 1 noname -0.0604 41 C33 6.6944 -5.6001 -7.9943 C.2 1 noname -0.0604 42 C34 2.6413 -8.8168 -2.6418 C.3 1 noname 0.0737 43 C35 0.4331 -8.6633 -3.2358 C.3 1 noname -0.0001 44 C36 6.5538 -6.9410 -7.5150 C.2 1 noname -0.0616 45 O6 1.9800 -9.7757 -1.8260 O.3 1 noname -0.3785 46 C37 0.6940 -9.9378 -2.4239 C.3 1 noname 0.0494 47 H1 1.7670 0.0513 0.0957 H 1 noname 0.0753 48 H2 1.4464 1.7351 -3.1289 H 1 noname 0.0404 49 H3 3.5871 -1.6151 -0.1450 H 1 noname 0.1286 50 H4 6.1031 0.2866 -2.5811 H 1 noname 0.0339 51 H5 5.2979 0.9934 -1.0267 H 1 noname 0.0339 52 H6 4.7553 -1.3405 -3.8580 H 1 noname 0.0317 53 H7 5.3538 -2.3284 -2.3647 H 1 noname 0.0317 54 H8 3.6624 2.6275 -1.2802 H 1 noname 0.0282 55 H9 3.0086 3.6218 -2.7459 H 1 noname 0.0282 56 H10 2.6364 -2.3830 -3.6484 H 1 noname 0.0617 57 H11 -0.8217 0.8033 -2.0223 H 1 noname 0.0625 58 H12 2.1326 5.1240 -1.1761 H 1 noname 0.0357 59 H13 7.1456 -1.9935 -2.3742 H 1 noname 0.0625 60 H14 6.3100 0.7756 0.9020 H 1 noname 0.0625 61 H15 3.0336 -4.3095 -1.9386 H 1 noname 0.2105 62 H16 4.8092 -4.4633 -3.2680 H 1 noname 0.0500 63 H17 -0.1181 5.2558 0.3618 H 1 noname 0.0625 64 H18 -2.7696 2.0524 -0.9787 H 1 noname 0.0622 65 H19 2.9352 3.1534 0.9235 H 1 noname 0.0367 66 H20 4.0025 4.5309 0.1971 H 1 noname 0.0367 67 H21 8.6275 -3.3879 -0.8296 H 1 noname 0.0622 68 H22 7.8290 -0.5720 2.4326 H 1 noname 0.0622 69 H23 2.3600 -4.6320 -5.1130 H 1 noname 0.1338 70 H24 4.1891 -3.3003 -5.9724 H 1 noname 0.0333 71 H25 5.7626 -3.0823 -4.9522 H 1 noname 0.0333 72 H26 -2.4259 4.2338 0.1700 H 1 noname 0.0622 73 H27 8.9136 -2.6582 1.5435 H 1 noname 0.0622 74 H28 3.1222 6.9389 0.8906 H 1 noname 0.1271 75 H29 1.3807 6.7736 0.8906 H 1 noname 0.1271 76 H30 4.9802 -6.4149 -4.5074 H 1 noname 0.0625 77 H31 6.2629 -3.4977 -7.5243 H 1 noname 0.0625 78 H32 1.4508 -7.0419 -2.0002 H 1 noname 0.0635 79 H33 5.8642 -8.3014 -5.9408 H 1 noname 0.0622 80 H34 7.1884 -5.3982 -8.9447 H 1 noname 0.0622 81 H35 2.8436 -9.2975 -3.5989 H 1 noname 0.0593 82 H36 3.4624 -8.4085 -2.0526 H 1 noname 0.0593 83 H37 -0.4996 -8.2226 -2.8838 H 1 noname 0.0317 84 H38 0.5581 -8.9030 -4.2918 H 1 noname 0.0317 85 H39 6.9331 -7.7576 -8.1293 H 1 noname 0.0622 86 H40 -0.0218 -9.9792 -1.6029 H 1 noname 0.0567 87 H41 0.7813 -10.7773 -3.1138 H 1 noname 0.0567 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 6 3 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 7 1 10 6 10 1 11 6 11 1 12 8 12 1 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 12 18 1 19 13 19 1 20 13 20 1 21 14 21 1 22 14 16 1 23 15 22 2 24 16 23 1 25 17 24 1 26 18 25 2 27 20 26 1 28 20 27 1 29 21 28 2 30 22 28 1 31 23 29 1 32 24 30 2 33 25 30 1 34 26 31 1 35 27 32 1 36 29 33 2 37 29 34 1 38 31 35 2 39 31 36 1 40 32 37 2 41 32 38 1 42 39 36 1 43 37 40 1 44 38 41 2 45 39 42 1 46 39 43 1 47 40 44 2 48 41 44 1 49 42 45 1 50 43 46 1 51 45 46 1 52 5 47 1 53 6 48 1 54 7 49 1 55 8 50 1 56 8 51 1 57 9 52 1 58 9 53 1 59 11 54 1 60 11 55 1 61 13 56 1 62 15 57 1 63 16 58 1 64 17 59 1 65 18 60 1 66 19 61 1 67 20 62 1 68 21 63 1 69 22 64 1 70 23 65 1 71 23 66 1 72 24 67 1 73 25 68 1 74 26 69 1 75 27 70 1 76 27 71 1 77 28 72 1 78 30 73 1 79 34 74 1 80 34 75 1 81 37 76 1 82 38 77 1 83 39 78 1 84 40 79 1 85 41 80 1 86 42 81 1 87 42 82 1 88 43 83 1 89 43 84 1 90 44 85 1 91 46 86 1 92 46 87 1 @SUBSTRUCTURE 1 noname 1