@MOLECULE 50303280 78 84 1 SMALL USER_CHARGES @ATOM 1 O1 2.7814 4.2720 -9.8264 O.2 1 noname -0.2544 2 C1 1.5592 4.5290 -9.8783 C.2 1 noname 0.1202 3 N1 0.8115 4.2761 -8.7312 N.3 1 noname -0.1235 4 N2 1.0689 5.0450 -11.0857 N.3 1 noname -0.1230 5 C2 1.4800 3.8797 -7.6285 C.2 1 noname -0.0033 6 C3 1.9331 5.2478 -12.1023 C.2 1 noname -0.0035 7 C4 2.8511 4.2378 -7.3047 C.2 1 noname -0.0218 8 C5 0.6615 3.0434 -6.8177 C.2 1 noname -0.0218 9 C6 1.2491 5.7394 -13.2524 C.2 1 noname -0.0192 10 C7 3.3669 5.0094 -12.0562 C.2 1 noname -0.0192 11 C8 3.4164 3.7202 -6.1356 C.2 1 noname -0.0118 12 C9 1.2396 2.5428 -5.6351 C.2 1 noname -0.0118 13 C10 2.0322 6.0046 -14.3974 C.2 1 noname -0.0076 14 C11 4.1621 5.2544 -13.1847 C.2 1 noname -0.0076 15 C12 2.6019 2.8815 -5.3142 C.2 1 noname -0.0180 16 C13 3.4555 5.7454 -14.3150 C.2 1 noname -0.0099 17 C14 3.1958 2.3964 -4.1237 C.2 1 noname 0.0745 18 C15 4.3770 5.9554 -15.4029 C.2 1 noname 0.0247 19 N3 2.4766 1.6428 -3.2377 N.2 1 noname -0.2585 20 N4 4.4916 2.6973 -3.7914 N.2 1 noname -0.2430 21 O2 5.5952 6.1954 -15.2578 O.2 1 noname -0.2898 22 N5 3.7069 5.8522 -16.6963 N.3 1 noname -0.0641 23 C16 2.9376 1.1703 -2.0418 C.2 1 noname 0.0576 24 C17 5.0383 2.2295 -2.6545 C.2 1 noname 0.1130 25 N6 4.5662 6.0524 -17.7547 N.3 1 noname -0.1994 26 N7 2.0579 0.5921 -1.1515 N.3 1 noname -0.0865 27 C18 4.3011 1.4496 -1.7901 C.2 1 noname -0.0170 28 N8 6.2652 2.4202 -2.1770 N.3 1 noname 0.0463 29 C19 3.7545 5.8437 -18.9348 C.3 1 noname 0.0136 30 C20 5.0214 7.4442 -17.9515 C.3 1 noname 0.0136 31 C21 0.6909 1.1393 -1.0750 C.3 1 noname 0.0310 32 C22 2.5332 -0.4656 -0.2590 C.3 1 noname 0.0310 33 C23 5.1810 1.1675 -0.7558 C.2 1 noname 0.0332 34 N9 6.3384 1.7799 -1.0527 N.2 1 noname -0.2893 35 C24 7.2916 3.1759 -2.7800 C.3 1 noname -0.0146 36 C25 4.6844 6.2733 -20.0417 C.3 1 noname -0.0377 37 C26 5.4770 7.4362 -19.4143 C.3 1 noname -0.0377 38 C27 -0.0320 0.7665 0.2687 C.3 1 noname 0.0713 39 C28 1.6772 -0.5740 1.0508 C.3 1 noname 0.0713 40 C29 7.7076 4.3108 -1.8419 C.3 1 noname -0.0473 41 O3 0.9775 0.6726 1.3034 O.3 1 noname -0.3721 42 C30 -0.6120 -0.6641 0.2437 C.3 1 noname -0.0229 43 C31 0.5081 -1.5454 0.8390 C.3 1 noname -0.0229 44 H1 -0.1929 4.3778 -8.6998 H 1 noname 0.1385 45 H2 0.0940 5.2704 -11.2229 H 1 noname 0.1385 46 H3 3.4529 4.8917 -7.9359 H 1 noname 0.0639 47 H4 -0.3645 2.7968 -7.0908 H 1 noname 0.0639 48 H5 0.1719 5.9057 -13.2561 H 1 noname 0.0639 49 H6 3.8564 4.6388 -11.1556 H 1 noname 0.0639 50 H7 4.4475 3.9601 -5.8759 H 1 noname 0.0630 51 H8 0.6443 1.9058 -4.9809 H 1 noname 0.0630 52 H9 1.5607 6.3907 -15.3011 H 1 noname 0.0631 53 H10 5.2378 5.0783 -13.1835 H 1 noname 0.0631 54 H11 2.7273 5.6579 -16.8469 H 1 noname 0.1510 55 H12 3.5697 4.7733 -19.0246 H 1 noname 0.0445 56 H13 2.9167 6.5394 -18.8878 H 1 noname 0.0445 57 H14 4.1515 8.0944 -17.8581 H 1 noname 0.0445 58 H15 5.8910 7.6024 -17.3137 H 1 noname 0.0445 59 H16 0.8206 2.2215 -1.0834 H 1 noname 0.0462 60 H17 0.1465 0.6493 -1.8822 H 1 noname 0.0462 61 H18 2.3897 -1.3893 -0.8196 H 1 noname 0.0462 62 H19 3.5366 -0.1551 0.0321 H 1 noname 0.0462 63 H20 4.9951 0.5685 0.1356 H 1 noname 0.0865 64 H21 8.1338 2.4912 -2.8793 H 1 noname 0.0487 65 H22 6.8406 3.6177 -3.6686 H 1 noname 0.0487 66 H23 5.3744 5.4514 -20.2329 H 1 noname 0.0280 67 H24 4.0737 6.6718 -20.8519 H 1 noname 0.0280 68 H25 5.1375 8.3637 -19.8754 H 1 noname 0.0280 69 H26 6.5346 7.1732 -19.4337 H 1 noname 0.0280 70 H27 -0.7872 1.5214 0.4877 H 1 noname 0.0616 71 H28 2.3389 -0.8246 1.8799 H 1 noname 0.0616 72 H29 7.5896 3.9887 -0.8073 H 1 noname 0.0247 73 H30 8.7505 4.5697 -2.0251 H 1 noname 0.0247 74 H31 7.0793 5.1824 -2.0251 H 1 noname 0.0247 75 H32 -1.4591 -0.6927 0.9291 H 1 noname 0.0294 76 H33 -0.7447 -0.9521 -0.7991 H 1 noname 0.0294 77 H34 0.8081 -2.2673 0.0794 H 1 noname 0.0294 78 H35 0.1799 -1.8906 1.8194 H 1 noname 0.0294 @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 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 30 37 1 40 31 38 1 41 32 39 1 42 33 34 2 43 35 40 1 44 36 37 1 45 38 41 1 46 38 42 1 47 39 43 1 48 39 41 1 49 42 43 1 50 3 44 1 51 4 45 1 52 7 46 1 53 8 47 1 54 9 48 1 55 10 49 1 56 11 50 1 57 12 51 1 58 13 52 1 59 14 53 1 60 22 54 1 61 29 55 1 62 29 56 1 63 30 57 1 64 30 58 1 65 31 59 1 66 31 60 1 67 32 61 1 68 32 62 1 69 33 63 1 70 35 64 1 71 35 65 1 72 36 66 1 73 36 67 1 74 37 68 1 75 37 69 1 76 38 70 1 77 39 71 1 78 40 72 1 79 40 73 1 80 40 74 1 81 42 75 1 82 42 76 1 83 43 77 1 84 43 78 1 @SUBSTRUCTURE 1 noname 1