@MOLECULE 50315054 88 95 1 SMALL USER_CHARGES @ATOM 1 O1 5.4218 9.0839 2.9421 O.2 1 noname -0.2544 2 C1 4.5344 9.9361 2.7217 C.2 1 noname 0.1199 3 N1 4.9166 11.2710 2.9219 N.3 1 noname -0.1293 4 N2 3.2916 9.4224 2.3075 N.3 1 noname -0.1234 5 C2 6.1864 11.5743 3.3083 C.2 1 noname -0.0326 6 C3 3.1820 8.0784 2.0560 C.2 1 noname -0.0025 7 C4 6.3523 12.9636 3.5103 C.2 1 noname -0.0238 8 C5 7.2450 10.6079 3.5154 C.2 1 noname -0.0238 9 C6 4.2587 7.2194 1.6137 C.2 1 noname -0.0216 10 C7 1.8712 7.6023 2.3168 C.2 1 noname -0.0216 11 C8 7.6307 13.4355 3.9359 C.2 1 noname -0.0221 12 C9 8.5140 11.0489 3.9396 C.2 1 noname -0.0221 13 C10 3.9989 5.8421 1.4489 C.2 1 noname -0.0110 14 C11 1.6161 6.2060 2.1411 C.2 1 noname -0.0110 15 C12 8.6683 12.4577 4.1158 C.2 1 noname 0.0016 16 C13 2.6803 5.3401 1.7130 C.2 1 noname -0.0178 17 O2 9.8911 12.8413 4.5147 O.3 1 noname -0.2746 18 C14 2.4738 3.9314 1.5310 C.2 1 noname 0.0805 19 C15 10.6684 13.1783 3.3662 C.3 1 noname 0.0661 20 N3 1.2223 3.3542 1.6759 N.2 1 noname -0.2415 21 N4 3.5017 3.0894 1.1523 N.2 1 noname -0.2415 22 C16 12.1001 13.5051 3.7732 C.3 1 noname 0.0223 23 C17 1.0394 2.0088 1.5577 C.2 1 noname 0.0975 24 C18 3.3302 1.7563 1.0240 C.2 1 noname 0.0975 25 N5 12.8793 13.8784 2.5936 N.3 1 noname -0.3009 26 N6 2.1245 1.2606 1.3043 N.2 1 noname -0.2284 27 N7 -0.1168 1.2754 1.4126 N.3 1 noname -0.0496 28 N8 4.1195 0.8328 0.3753 N.3 1 noname -0.0496 29 C19 14.1895 14.3088 3.0575 C.3 1 noname -0.0016 30 C20 13.2584 12.7416 1.7150 C.3 1 noname -0.0016 31 C21 -1.0668 1.5488 0.3685 C.3 1 noname 0.0412 32 C22 -0.2936 -0.0969 1.8618 C.3 1 noname 0.0412 33 C23 4.3316 0.9291 -1.0390 C.3 1 noname 0.0412 34 C24 4.3842 -0.5194 0.8000 C.3 1 noname 0.0412 35 C25 14.9541 14.4051 1.7206 C.3 1 noname -0.0392 36 C26 14.3931 13.2748 0.8436 C.3 1 noname -0.0392 37 C27 -2.5257 1.5073 0.9640 C.3 1 noname 0.0628 38 C28 -0.7620 0.3108 -0.5192 C.3 1 noname -0.0332 39 C29 -1.6871 -0.2325 2.5753 C.3 1 noname 0.0628 40 C30 -0.2916 -0.7938 0.4759 C.3 1 noname -0.0332 41 C31 3.0782 0.2448 -1.7045 C.3 1 noname 0.0628 42 C32 5.5973 0.0705 -1.2463 C.3 1 noname -0.0332 43 C33 3.1934 -1.4194 0.2878 C.3 1 noname 0.0628 44 C34 5.6720 -0.8286 0.0105 C.3 1 noname -0.0332 45 O3 -2.7586 0.2485 1.6913 O.3 1 noname -0.3780 46 O4 2.6415 -0.9890 -1.0163 O.3 1 noname -0.3780 47 H1 4.2641 12.0297 2.7850 H 1 noname 0.1385 48 H2 2.4823 10.0155 2.1913 H 1 noname 0.1385 49 H3 5.5214 13.6490 3.3432 H 1 noname 0.0640 50 H4 7.0857 9.5423 3.3510 H 1 noname 0.0640 51 H5 5.2564 7.6063 1.4065 H 1 noname 0.0639 52 H6 1.0867 8.2859 2.6413 H 1 noname 0.0639 53 H7 7.8069 14.4960 4.1156 H 1 noname 0.0650 54 H8 9.3257 10.3441 4.1201 H 1 noname 0.0650 55 H9 4.8008 5.1792 1.1240 H 1 noname 0.0630 56 H10 0.6203 5.8057 2.3315 H 1 noname 0.0630 57 H11 10.6942 12.2740 2.7581 H 1 noname 0.0585 58 H12 10.2198 14.0891 2.9696 H 1 noname 0.0585 59 H13 12.0652 14.3940 4.4031 H 1 noname 0.0454 60 H14 12.5494 12.5867 4.1510 H 1 noname 0.0454 61 H15 14.0797 15.3058 3.4842 H 1 noname 0.0430 62 H16 14.6106 13.5025 3.6580 H 1 noname 0.0430 63 H17 13.6624 11.9578 2.3557 H 1 noname 0.0430 64 H18 12.4050 12.5323 1.0699 H 1 noname 0.0430 65 H19 -0.9389 2.5231 -0.1033 H 1 noname 0.0496 66 H20 0.4677 -0.4353 2.5647 H 1 noname 0.0496 67 H21 4.4570 1.9573 -1.3785 H 1 noname 0.0496 68 H22 4.4892 -0.6089 1.8812 H 1 noname 0.0496 69 H23 14.6825 15.3507 1.2514 H 1 noname 0.0280 70 H24 16.0009 14.1768 1.9209 H 1 noname 0.0280 71 H25 15.1514 12.4969 0.7550 H 1 noname 0.0280 72 H26 13.9579 13.7163 -0.0530 H 1 noname 0.0280 73 H27 -2.5983 2.2915 1.7175 H 1 noname 0.0583 74 H28 -3.2244 1.4887 0.1276 H 1 noname 0.0583 75 H29 -1.7021 -0.0184 -0.9617 H 1 noname 0.0284 76 H30 0.0830 0.5633 -1.1598 H 1 noname 0.0284 77 H31 -1.8851 -1.2946 2.7199 H 1 noname 0.0583 78 H32 -1.6906 0.4439 3.4301 H 1 noname 0.0583 79 H33 0.7406 -1.0461 0.2327 H 1 noname 0.0284 80 H34 -1.0531 -1.5734 0.4953 H 1 noname 0.0284 81 H35 2.2409 0.9338 -1.5936 H 1 noname 0.0583 82 H36 3.3837 -0.0863 -2.6971 H 1 noname 0.0583 83 H37 5.4238 -0.5743 -2.1079 H 1 noname 0.0284 84 H38 6.4584 0.7386 -1.2302 H 1 noname 0.0284 85 H39 3.6007 -2.4128 0.1000 H 1 noname 0.0583 86 H40 2.3702 -1.2917 0.9908 H 1 noname 0.0583 87 H41 6.5170 -0.4916 0.6108 H 1 noname 0.0284 88 H42 5.6169 -1.8662 -0.3190 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 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 1 27 23 26 2 28 23 27 1 29 24 28 1 30 24 26 1 31 25 29 1 32 25 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 31 38 1 41 32 39 1 42 32 40 1 43 33 41 1 44 33 42 1 45 34 43 1 46 34 44 1 47 35 36 1 48 37 45 1 49 38 40 1 50 39 45 1 51 41 46 1 52 42 44 1 53 43 46 1 54 3 47 1 55 4 48 1 56 7 49 1 57 8 50 1 58 9 51 1 59 10 52 1 60 11 53 1 61 12 54 1 62 13 55 1 63 14 56 1 64 19 57 1 65 19 58 1 66 22 59 1 67 22 60 1 68 29 61 1 69 29 62 1 70 30 63 1 71 30 64 1 72 31 65 1 73 32 66 1 74 33 67 1 75 34 68 1 76 35 69 1 77 35 70 1 78 36 71 1 79 36 72 1 80 37 73 1 81 37 74 1 82 38 75 1 83 38 76 1 84 39 77 1 85 39 78 1 86 40 79 1 87 40 80 1 88 41 81 1 89 41 82 1 90 42 83 1 91 42 84 1 92 43 85 1 93 43 86 1 94 44 87 1 95 44 88 1 @SUBSTRUCTURE 1 noname 1