@MOLECULE DB03245 97 99 1 SMALL USER_CHARGES @ATOM 1 S1 13.4920 5.7282 -9.3718 S.3 1 noname -0.0300 2 C1 13.9311 7.3293 -9.8584 C.2 1 noname 0.1284 3 C2 12.9928 5.7423 -7.6425 C.3 1 noname 0.0206 4 O1 14.3110 7.5445 -11.0296 O.2 1 noname -0.2831 5 C3 13.8579 8.4291 -8.9009 C.3 1 noname 0.0185 6 C4 12.6045 4.3264 -7.2122 C.3 1 noname 0.0510 7 C5 12.4686 9.0670 -8.9622 C.3 1 noname -0.0207 8 N1 12.2232 4.3371 -5.8912 N.2 1 noname -0.2307 9 C6 12.3919 10.2195 -7.9589 C.3 1 noname 0.1000 10 C7 11.8574 3.2552 -5.3244 C.2 1 noname 0.0181 11 N2 11.1433 10.7928 -8.0139 N.2 1 noname 0.0462 12 O2 11.8448 2.1247 -6.0058 O.3 1 noname -0.2652 13 C8 11.4609 3.2664 -3.9505 C.3 1 noname 0.0312 14 O3 10.8846 11.6931 -7.3212 O.2 1 noname -0.1451 15 O4 10.2755 10.3427 -8.8168 O.3 1 noname -0.1451 16 C9 11.0726 1.8504 -3.5202 C.3 1 noname 0.0491 17 N3 10.6913 1.8612 -2.1992 N.2 1 noname -0.2205 18 C10 10.3255 0.7792 -1.6324 C.2 1 noname 0.0326 19 O5 10.3129 -0.3512 -2.3138 O.3 1 noname -0.2575 20 C11 9.9289 0.7904 -0.2585 C.3 1 noname 0.1249 21 O6 10.7792 -0.0687 0.4866 O.3 1 noname -0.3838 22 C12 8.4830 0.3042 -0.1411 C.3 1 noname 0.0229 23 C13 8.0587 0.3162 1.3288 C.3 1 noname 0.0705 24 C14 7.5668 1.2299 -0.9439 C.3 1 noname -0.0547 25 C15 8.3776 -1.1198 -0.6908 C.3 1 noname -0.0547 26 O7 6.7167 -0.1351 1.4378 O.3 1 noname -0.1470 27 P1 6.2897 -0.1231 2.9174 P 1 noname 0.0666 28 O8 4.9288 -0.5807 3.0279 O.2 1 noname -0.1857 29 O9 6.3958 1.3102 3.4706 O.3 1 noname -0.0271 30 O10 7.2118 -1.0548 3.7255 O.3 1 noname -0.1576 31 P2 5.9687 1.3223 4.9502 P 1 noname 0.0671 32 O11 6.0680 2.6624 5.4675 O.2 1 noname -0.1856 33 O12 4.5134 0.8328 5.0684 O.3 1 noname -0.1456 34 O13 6.8909 0.3905 5.7583 O.3 1 noname -0.1575 35 C16 4.1196 0.8440 6.4326 C.3 1 noname 0.0915 36 C17 2.6736 0.3577 6.5501 C.3 1 noname 0.1143 37 O14 2.5767 -0.9516 6.0446 O.3 1 noname -0.3482 38 C18 2.2727 0.3014 8.0257 C.3 1 noname 0.1318 39 C19 1.4184 -1.4482 6.6932 C.3 1 noname 0.1590 40 O15 1.3317 1.3288 8.3001 O.3 1 noname -0.1482 41 C20 1.5949 -1.0590 8.1626 C.3 1 noname 0.1271 42 N4 1.2179 -2.8289 6.3798 N.3 1 noname 0.0257 43 P3 1.9633 2.6991 7.9917 P 1 noname 0.0165 44 O16 0.3197 -0.8940 8.7651 O.3 1 noname -0.3856 45 C21 1.0868 -3.3151 5.1250 C.2 1 noname 0.1238 46 C22 1.1595 -3.9018 7.2257 C.2 1 noname -0.0362 47 O17 1.0090 3.7410 8.2699 O.2 1 noname -0.1963 48 O18 3.2118 2.8984 8.8708 O.3 1 noname -0.1643 49 O19 2.3668 2.7558 6.5066 O.3 1 noname -0.1643 50 N5 1.0610 -2.6958 3.9057 N.2 1 noname -0.2441 51 C23 0.9977 -4.7075 5.2681 C.2 1 noname 0.0254 52 N6 1.0266 -5.0556 6.5496 N.2 1 noname -0.2172 53 C24 0.9689 -3.4644 2.7701 C.2 1 noname 0.0503 54 C25 0.9103 -5.4895 4.1003 C.2 1 noname 0.0729 55 N7 0.9047 -4.8303 2.9056 N.2 1 noname -0.2575 56 N8 0.8357 -6.8261 4.1598 N.3 1 noname -0.1031 57 H1 13.8540 5.9790 -7.0177 H 1 noname 0.0404 58 H2 12.0692 6.3111 -7.5356 H 1 noname 0.0404 59 H3 13.9692 7.9766 -7.9156 H 1 noname 0.0356 60 H4 14.5771 9.1731 -9.2434 H 1 noname 0.0356 61 H5 11.7098 4.0301 -7.7598 H 1 noname 0.0524 62 H6 13.4947 3.6980 -7.2419 H 1 noname 0.0524 63 H7 12.3676 9.5065 -9.9546 H 1 noname 0.0292 64 H8 11.7597 8.3100 -8.6267 H 1 noname 0.0292 65 H9 12.4676 9.8090 -6.9520 H 1 noname 0.0568 66 H10 13.0755 11.0055 -8.2799 H 1 noname 0.0568 67 H11 11.8366 1.3835 -5.3958 H 1 noname 0.2195 68 H12 12.3507 3.5549 -3.3910 H 1 noname 0.0372 69 H13 10.5658 3.8870 -3.9089 H 1 noname 0.0372 70 H14 10.1779 1.5542 -4.0678 H 1 noname 0.0520 71 H15 11.9627 1.2221 -3.5499 H 1 noname 0.0520 72 H16 10.3046 -1.0925 -1.7038 H 1 noname 0.2196 73 H17 10.0772 1.8009 0.1223 H 1 noname 0.0697 74 H18 10.6368 0.0752 1.4250 H 1 noname 0.2111 75 H19 8.6582 -0.4236 1.8594 H 1 noname 0.0583 76 H20 8.0456 1.3520 1.6681 H 1 noname 0.0583 77 H21 6.9699 1.8330 -0.2598 H 1 noname 0.0238 78 H22 8.1715 1.8842 -1.5720 H 1 noname 0.0238 79 H23 6.9064 0.6321 -1.5720 H 1 noname 0.0238 80 H24 8.3253 -1.8261 0.1377 H 1 noname 0.0238 81 H25 7.4786 -1.2081 -1.3008 H 1 noname 0.0238 82 H26 9.2537 -1.3395 -1.3008 H 1 noname 0.0238 83 H27 7.0694 -0.9109 4.6639 H 1 noname 0.2283 84 H28 6.7484 0.5344 6.6967 H 1 noname 0.2283 85 H29 4.7621 0.1151 6.9267 H 1 noname 0.0605 86 H30 4.1495 1.8906 6.7354 H 1 noname 0.0605 87 H31 2.0065 0.9765 5.9500 H 1 noname 0.0657 88 H32 3.0817 0.4852 8.7328 H 1 noname 0.0671 89 H33 0.4940 -1.0450 6.2796 H 1 noname 0.0853 90 H34 2.0905 -1.7865 8.8055 H 1 noname 0.0674 91 H35 0.4131 -0.9061 9.7205 H 1 noname 0.2107 92 H36 1.2126 -3.8440 8.3129 H 1 noname 0.1016 93 H37 2.9610 2.8584 9.7966 H 1 noname 0.2283 94 H38 2.4593 1.8631 6.1658 H 1 noname 0.2283 95 H39 0.9472 -3.0009 1.7837 H 1 noname 0.1062 96 H40 -0.0658 -7.2810 4.1822 H 1 noname 0.1258 97 H41 1.6809 -7.3785 4.1822 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 1 11 10 12 1 12 10 13 1 13 11 14 2 14 11 15 1 15 13 16 1 16 16 17 1 17 17 18 2 18 18 19 1 19 18 20 1 20 20 21 1 21 20 22 1 22 22 23 1 23 22 24 1 24 22 25 1 25 23 26 1 26 26 27 1 27 27 28 2 28 27 29 1 29 27 30 1 30 29 31 1 31 31 32 2 32 31 33 1 33 31 34 1 34 33 35 1 35 36 35 1 36 36 37 1 37 36 38 1 38 37 39 1 39 38 40 1 40 38 41 1 41 39 42 1 42 39 41 1 43 40 43 1 44 41 44 1 45 42 45 1 46 42 46 1 47 43 47 2 48 43 48 1 49 43 49 1 50 45 50 2 51 45 51 1 52 46 52 2 53 50 53 1 54 51 54 2 55 51 52 1 56 53 55 2 57 54 56 1 58 54 55 1 59 3 57 1 60 3 58 1 61 5 59 1 62 5 60 1 63 6 61 1 64 6 62 1 65 7 63 1 66 7 64 1 67 9 65 1 68 9 66 1 69 12 67 1 70 13 68 1 71 13 69 1 72 16 70 1 73 16 71 1 74 19 72 1 75 20 73 1 76 21 74 1 77 23 75 1 78 23 76 1 79 24 77 1 80 24 78 1 81 24 79 1 82 25 80 1 83 25 81 1 84 25 82 1 85 30 83 1 86 34 84 1 87 35 85 1 88 35 86 1 89 36 87 1 90 38 88 1 91 39 89 1 92 41 90 1 93 44 91 1 94 46 92 1 95 48 93 1 96 49 94 1 97 53 95 1 98 56 96 1 99 56 97 1 @SUBSTRUCTURE 1 noname 1