@MOLECULE DB03276 94 98 1 SMALL USER_CHARGES @ATOM 1 P1 7.2365 4.7509 9.8725 P 1 noname 0.0162 2 O1 6.4133 4.4059 11.0025 O.2 1 noname -0.2295 3 O2 7.6893 3.4653 9.1556 O.3 1 noname -0.1937 4 O3 8.4728 5.5309 10.3571 O.3 1 noname -0.1937 5 C1 6.3702 5.6878 8.8265 C.3 1 noname 0.0800 6 C2 7.2049 6.0376 7.6808 C.2 1 noname -0.0483 7 C3 7.2272 5.2154 6.5603 C.2 1 noname -0.0512 8 C4 7.9773 7.1929 7.7106 C.2 1 noname -0.0512 9 C5 8.0219 5.5484 5.4696 C.2 1 noname -0.0525 10 C6 8.7720 7.5259 6.6199 C.2 1 noname -0.0525 11 C7 8.7943 6.7037 5.4994 C.2 1 noname -0.0509 12 C8 9.6748 7.0727 4.2907 C.3 1 noname 0.0101 13 C9 9.2672 8.3521 3.7766 C.2 1 noname -0.0829 14 C10 11.2185 7.0767 4.4788 C.3 1 noname 0.0316 15 C11 8.7914 8.5533 2.5471 C.2 1 noname -0.0851 16 C12 11.8432 7.1941 5.8814 C.2 1 noname 0.0417 17 C13 8.5314 9.8845 2.0442 C.3 1 noname -0.0306 18 O4 11.5448 6.4271 6.8222 O.2 1 noname -0.2957 19 N1 12.8267 8.2911 6.0222 N.3 1 noname -0.0699 20 C14 9.8694 10.6164 1.7978 C.3 1 noname -0.0208 21 C15 13.2847 8.6599 7.4095 C.3 1 noname 0.0988 22 C16 10.2667 11.4646 3.0114 C.3 1 noname 0.0062 23 C17 9.8568 11.4920 0.5278 C.3 1 noname -0.0229 24 C18 13.2586 10.2199 7.3312 C.2 1 noname 0.0510 25 C19 12.4683 8.3127 8.7425 C.3 1 noname -0.0259 26 C20 14.7258 8.0424 7.6120 C.3 1 noname -0.0259 27 N2 11.1127 10.6800 3.9018 N.3 1 noname -0.0744 28 C21 11.2308 11.8046 0.0446 C.2 1 noname -0.0405 29 O5 14.3077 10.8922 7.2310 O.2 1 noname -0.2889 30 N3 11.8956 10.8726 7.3833 N.3 1 noname -0.0650 31 C22 12.3285 6.7846 9.0723 C.3 1 noname -0.0510 32 C23 14.6292 6.4794 7.7535 C.3 1 noname -0.0510 33 C24 10.9730 11.4148 5.1511 C.2 1 noname 0.0464 34 C25 11.9105 13.0761 0.2316 C.2 1 noname -0.0370 35 C26 11.9122 10.7466 -0.6141 C.2 1 noname -0.0519 36 C27 10.9349 10.4493 6.3322 C.3 1 noname 0.0960 37 C28 13.6663 6.0115 8.8925 C.3 1 noname -0.0531 38 O6 10.8954 12.6590 5.2429 O.2 1 noname -0.2906 39 C29 13.2934 13.1822 -0.2119 C.2 1 noname -0.0396 40 C30 11.2890 14.2137 0.8378 C.2 1 noname -0.0462 41 C31 13.2503 10.8761 -1.0496 C.2 1 noname -0.0553 42 C32 9.4843 10.2369 6.8112 C.3 1 noname 0.0452 43 C33 13.9418 12.0932 -0.8373 C.2 1 noname -0.0471 44 C34 14.0475 14.3866 -0.0378 C.2 1 noname -0.0474 45 C35 12.0400 15.4125 1.0019 C.2 1 noname -0.0567 46 C36 8.9674 11.4844 7.3663 C.2 1 noname 0.0335 47 C37 13.3967 15.4886 0.5723 C.2 1 noname -0.0569 48 O7 7.9581 12.0222 6.8618 O.2 1 noname -0.2978 49 N4 9.5751 12.0530 8.4166 N.3 1 noname -0.0903 50 H1 7.9233 2.8007 9.8078 H 1 noname 0.2259 51 H2 8.4888 5.5410 11.3169 H 1 noname 0.2259 52 H3 5.5618 5.0901 8.4056 H 1 noname 0.0468 53 H4 6.1500 6.6408 9.3076 H 1 noname 0.0468 54 H5 6.6216 4.3094 6.5370 H 1 noname 0.0625 55 H6 7.9598 7.8377 8.5892 H 1 noname 0.0625 56 H7 8.0394 4.9036 4.5910 H 1 noname 0.0625 57 H8 9.3776 8.4319 6.6432 H 1 noname 0.0625 58 H9 9.4601 6.3038 3.5486 H 1 noname 0.0400 59 H10 9.3245 9.2591 4.3783 H 1 noname 0.0579 60 H11 11.5389 6.0959 4.1275 H 1 noname 0.0370 61 H12 11.5539 7.9767 3.9634 H 1 noname 0.0370 62 H13 8.6185 7.6480 1.9652 H 1 noname 0.0572 63 H14 8.0448 9.7433 1.0791 H 1 noname 0.0313 64 H15 8.0088 10.4043 2.8472 H 1 noname 0.0313 65 H16 13.1720 8.7700 5.2027 H 1 noname 0.1321 66 H17 10.6176 9.8379 1.6488 H 1 noname 0.0322 67 H18 10.8909 12.2827 2.6517 H 1 noname 0.0436 68 H19 9.3589 11.6790 3.5753 H 1 noname 0.0436 69 H20 9.3982 10.8964 -0.2615 H 1 noname 0.0319 70 H21 9.4215 12.4507 0.8098 H 1 noname 0.0319 71 H22 13.0506 8.7279 9.5650 H 1 noname 0.0290 72 H23 11.4498 8.6589 8.5666 H 1 noname 0.0290 73 H24 15.2824 8.2374 6.6954 H 1 noname 0.0290 74 H25 15.0971 8.4181 8.5655 H 1 noname 0.0290 75 H26 11.6519 9.8488 3.7056 H 1 noname 0.1310 76 H27 11.6405 11.5549 8.0829 H 1 noname 0.1319 77 H28 12.0863 6.7217 10.1332 H 1 noname 0.0267 78 H29 11.6428 6.3734 8.3315 H 1 noname 0.0267 79 H30 14.1857 6.1206 6.8247 H 1 noname 0.0267 80 H31 15.6229 6.1426 8.0487 H 1 noname 0.0267 81 H32 11.3916 9.8054 -0.7909 H 1 noname 0.0625 82 H33 11.3115 9.4687 6.0414 H 1 noname 0.0571 83 H34 14.2161 6.1845 9.8176 H 1 noname 0.0266 84 H35 13.3700 4.9998 8.6156 H 1 noname 0.0266 85 H36 10.2524 14.1675 1.1716 H 1 noname 0.0629 86 H37 13.7460 10.0422 -1.5465 H 1 noname 0.0622 87 H38 8.8728 10.0262 5.9338 H 1 noname 0.0382 88 H39 9.5090 9.5302 7.6407 H 1 noname 0.0382 89 H40 14.9791 12.1923 -1.1571 H 1 noname 0.0629 90 H41 15.0860 14.4623 -0.3602 H 1 noname 0.0629 91 H42 11.5709 16.2822 1.4619 H 1 noname 0.0622 92 H43 13.9522 16.4156 0.7145 H 1 noname 0.0622 93 H44 10.5612 12.2672 8.3743 H 1 noname 0.1271 94 H45 9.0471 12.2672 9.2504 H 1 noname 0.1271 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 12 11 1 13 12 13 1 14 12 14 1 15 13 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 16 19 1 20 17 20 1 21 19 21 1 22 20 22 1 23 20 23 1 24 21 24 1 25 21 25 1 26 21 26 1 27 22 27 1 28 23 28 1 29 24 29 2 30 24 30 1 31 25 31 1 32 26 32 1 33 27 33 1 34 28 34 1 35 28 35 2 36 30 36 1 37 31 37 1 38 32 37 1 39 33 38 2 40 33 36 1 41 34 39 1 42 34 40 2 43 35 41 1 44 36 42 1 45 39 43 1 46 39 44 2 47 40 45 1 48 41 43 2 49 42 46 1 50 44 47 1 51 45 47 2 52 46 48 2 53 46 49 1 54 3 50 1 55 4 51 1 56 5 52 1 57 5 53 1 58 7 54 1 59 8 55 1 60 9 56 1 61 10 57 1 62 12 58 1 63 13 59 1 64 14 60 1 65 14 61 1 66 15 62 1 67 17 63 1 68 17 64 1 69 19 65 1 70 20 66 1 71 22 67 1 72 22 68 1 73 23 69 1 74 23 70 1 75 25 71 1 76 25 72 1 77 26 73 1 78 26 74 1 79 27 75 1 80 30 76 1 81 31 77 1 82 31 78 1 83 32 79 1 84 32 80 1 85 35 81 1 86 36 82 1 87 37 83 1 88 37 84 1 89 40 85 1 90 41 86 1 91 42 87 1 92 42 88 1 93 43 89 1 94 44 90 1 95 45 91 1 96 47 92 1 97 49 93 1 98 49 94 1 @SUBSTRUCTURE 1 noname 1