@MOLECULE 50327427 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 4.3932 9.9655 0.7824 O.2 1 noname -0.2544 2 C1 4.2186 9.9392 2.0198 C.2 1 noname 0.1197 3 N1 4.5844 10.9872 2.7704 N.3 1 noname -0.1328 4 N2 3.6658 8.8630 2.5958 N.3 1 noname -0.1234 5 C2 5.1372 12.0634 2.1945 C.2 1 noname -0.0532 6 C3 3.3000 7.8149 1.8452 C.2 1 noname -0.0025 7 C4 5.5166 13.1506 2.9731 C.2 1 noname -0.0359 8 C5 5.3314 12.0927 0.8184 C.2 1 noname -0.0359 9 C6 3.3376 6.5142 2.4304 C.2 1 noname -0.0216 10 C7 2.8905 8.0538 0.4953 C.2 1 noname -0.0216 11 C8 6.0901 14.2670 2.3757 C.2 1 noname -0.0592 12 C9 5.9049 13.2090 0.2210 C.2 1 noname -0.0592 13 C10 2.9546 5.3974 1.6199 C.2 1 noname -0.0110 14 C11 2.5115 6.9325 -0.3018 C.2 1 noname -0.0110 15 C12 6.2842 14.2962 0.9996 C.2 1 noname -0.0312 16 C13 2.5498 5.5963 0.2544 C.2 1 noname -0.0178 17 N3 6.8371 15.3724 0.4237 N.3 1 noname -0.1402 18 C14 2.1966 4.4582 -0.5300 C.2 1 noname 0.0803 19 C15 8.2376 15.2150 0.3805 C.3 1 noname -0.0087 20 C16 6.5163 16.5232 1.1726 C.3 1 noname -0.0087 21 N4 1.7688 4.6434 -1.8257 N.2 1 noname -0.2422 22 N5 2.2385 3.1792 -0.0331 N.2 1 noname -0.2420 23 C17 1.4653 3.5791 -2.5977 C.2 1 noname 0.0971 24 C18 1.9144 2.1008 -0.8037 C.2 1 noname 0.0973 25 N6 1.5643 2.3634 -2.0598 N.2 1 noname -0.2290 26 N7 0.9975 3.5954 -3.8771 N.3 1 noname -0.0538 27 N8 1.6088 0.7875 -0.5261 N.3 1 noname -0.0496 28 C19 -0.1838 4.3602 -4.2055 C.3 1 noname 0.0296 29 C20 1.5420 2.6519 -4.8336 C.3 1 noname 0.0296 30 C21 0.4676 0.4723 0.2843 C.3 1 noname 0.0412 31 C22 1.8589 -0.3133 -1.4436 C.3 1 noname 0.0412 32 C23 -1.1363 3.6464 -5.2468 C.3 1 noname 0.0600 33 C24 0.4158 1.6486 -5.2394 C.3 1 noname 0.0600 34 C25 0.7737 -0.7861 1.1919 C.3 1 noname 0.0628 35 C26 -0.4949 0.1269 -0.8955 C.3 1 noname -0.0332 36 C27 2.3074 -1.5612 -0.5981 C.3 1 noname 0.0628 37 C28 0.4144 -0.4234 -2.0373 C.3 1 noname -0.0332 38 O2 -0.9148 2.2159 -5.4586 O.3 1 noname -0.3786 39 O3 1.2639 -1.9013 0.3736 O.3 1 noname -0.3780 40 H1 4.4433 10.9660 3.7703 H 1 noname 0.1385 41 H2 3.5247 8.8418 3.5957 H 1 noname 0.1385 42 H3 5.3644 13.1277 4.0522 H 1 noname 0.0639 43 H4 5.0339 11.2401 0.2079 H 1 noname 0.0639 44 H5 3.6496 6.3778 3.4658 H 1 noname 0.0639 45 H6 2.8679 9.0633 0.0849 H 1 noname 0.0639 46 H7 6.3876 15.1195 2.9863 H 1 noname 0.0639 47 H8 6.0571 13.2319 -0.8581 H 1 noname 0.0639 48 H9 2.9712 4.3932 2.0435 H 1 noname 0.0630 49 H10 2.1940 7.0962 -1.3317 H 1 noname 0.0630 50 H11 8.6298 15.1709 1.3966 H 1 noname 0.0398 51 H12 8.4835 14.2918 -0.1442 H 1 noname 0.0398 52 H13 8.6823 16.0606 -0.1442 H 1 noname 0.0398 53 H14 6.5802 16.2939 2.2363 H 1 noname 0.0398 54 H15 7.2177 17.3216 0.9302 H 1 noname 0.0398 55 H16 5.5031 16.8436 0.9302 H 1 noname 0.0398 56 H17 -0.7243 4.4325 -3.2617 H 1 noname 0.0459 57 H18 0.2063 5.2605 -4.6805 H 1 noname 0.0459 58 H19 1.8055 3.2414 -5.7118 H 1 noname 0.0459 59 H20 2.3130 2.0995 -4.2966 H 1 noname 0.0459 60 H21 0.1660 1.2743 0.9580 H 1 noname 0.0496 61 H22 2.6450 -0.1509 -2.1810 H 1 noname 0.0496 62 H23 -2.1445 3.6926 -4.8352 H 1 noname 0.0580 63 H24 -0.9247 4.0867 -6.2212 H 1 noname 0.0580 64 H25 0.6934 1.2471 -6.2140 H 1 noname 0.0580 65 H26 0.2779 0.9767 -4.3922 H 1 noname 0.0580 66 H27 1.6025 -0.5290 1.8516 H 1 noname 0.0583 67 H28 -0.1702 -1.1327 1.6125 H 1 noname 0.0583 68 H29 -1.1393 -0.6885 -0.5667 H 1 noname 0.0284 69 H30 -0.9339 1.0609 -1.2463 H 1 noname 0.0284 70 H31 2.3693 -2.4171 -1.2702 H 1 noname 0.0583 71 H32 3.1742 -1.2705 -0.0046 H 1 noname 0.0583 72 H33 0.3434 0.2609 -2.8827 H 1 noname 0.0284 73 H34 0.1836 -1.4803 -2.1708 H 1 noname 0.0284 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 23 26 1 28 24 27 1 29 24 25 1 30 26 28 1 31 26 29 1 32 27 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 30 35 1 38 31 36 1 39 31 37 1 40 32 38 1 41 33 38 1 42 34 39 1 43 35 37 1 44 36 39 1 45 3 40 1 46 4 41 1 47 7 42 1 48 8 43 1 49 9 44 1 50 10 45 1 51 11 46 1 52 12 47 1 53 13 48 1 54 14 49 1 55 19 50 1 56 19 51 1 57 19 52 1 58 20 53 1 59 20 54 1 60 20 55 1 61 28 56 1 62 28 57 1 63 29 58 1 64 29 59 1 65 30 60 1 66 31 61 1 67 32 62 1 68 32 63 1 69 33 64 1 70 33 65 1 71 34 66 1 72 34 67 1 73 35 68 1 74 35 69 1 75 36 70 1 76 36 71 1 77 37 72 1 78 37 73 1 @SUBSTRUCTURE 1 noname 1