@MOLECULE 50315079 93 99 1 SMALL USER_CHARGES @ATOM 1 O1 5.6996 19.8745 -10.1801 O.2 1 noname -0.2544 2 C1 6.5008 20.8175 -10.3572 C.2 1 noname 0.1202 3 N1 6.3132 21.7744 -11.3859 N.3 1 noname -0.1234 4 N2 7.6510 20.9890 -9.5372 N.3 1 noname -0.1232 5 C2 5.5825 21.4647 -12.4899 C.2 1 noname -0.0025 6 C3 8.2601 19.9550 -8.8992 C.2 1 noname -0.0050 7 C4 4.4267 22.2732 -12.7345 C.2 1 noname -0.0216 8 C5 5.9448 20.3521 -13.3255 C.2 1 noname -0.0216 9 C6 8.6487 20.1919 -7.5376 C.2 1 noname -0.0197 10 C7 8.4803 18.6835 -9.5453 C.2 1 noname -0.0197 11 C8 3.5702 21.9165 -13.8171 C.2 1 noname -0.0110 12 C9 5.0841 20.0118 -14.3949 C.2 1 noname -0.0110 13 C10 9.3000 19.1488 -6.8257 C.2 1 noname -0.0094 14 C11 9.1391 17.6570 -8.8335 C.2 1 noname -0.0094 15 C12 3.8858 20.7720 -14.6362 C.2 1 noname -0.0178 16 C13 9.5776 17.9269 -7.5071 C.2 1 noname -0.0108 17 C14 3.0338 20.3662 -15.7268 C.2 1 noname 0.0804 18 C15 10.4222 16.8624 -6.8989 C.2 1 noname 0.0139 19 N3 3.3320 19.2397 -16.4575 N.2 1 noname -0.2419 20 N4 1.9448 21.0960 -16.1348 N.2 1 noname -0.2418 21 O2 10.1972 15.6652 -7.1791 O.2 1 noname -0.2951 22 N5 11.5185 17.1950 -5.9727 N.3 1 noname -0.0679 23 C16 2.6025 18.8401 -17.5297 C.2 1 noname 0.0973 24 C17 1.2047 20.7211 -17.2192 C.2 1 noname 0.0974 25 C18 11.9730 16.1198 -5.0433 C.3 1 noname 0.0076 26 C19 12.4171 18.3763 -6.1341 C.3 1 noname 0.0076 27 N6 1.5520 19.5988 -17.8748 N.2 1 noname -0.2287 28 N7 2.9373 17.8237 -18.3883 N.3 1 noname -0.0519 29 N8 0.2530 21.4467 -17.8779 N.3 1 noname -0.0496 30 C20 12.1787 16.7254 -3.6330 C.3 1 noname -0.0241 31 C21 12.6290 19.1076 -4.7654 C.3 1 noname -0.0241 32 C22 4.2183 17.7911 -19.1248 C.3 1 noname 0.0380 33 C23 1.8794 16.8713 -18.7037 C.3 1 noname 0.0299 34 C24 0.5640 22.7093 -18.4781 C.3 1 noname 0.0412 35 C25 -0.9359 20.8913 -18.4809 C.3 1 noname 0.0412 36 C26 13.0458 18.0459 -3.6954 C.3 1 noname 0.0115 37 C27 3.9873 17.4438 -20.6319 C.3 1 noname 0.0625 38 C28 5.0708 19.0822 -19.1754 C.3 1 noname -0.0468 39 C29 1.6184 16.8798 -20.2463 C.3 1 noname 0.0600 40 C30 -0.5668 23.7411 -18.1094 C.3 1 noname 0.0628 41 C31 0.4927 22.2448 -19.9583 C.3 1 noname -0.0332 42 C32 -2.1645 21.7975 -18.0998 C.3 1 noname 0.0628 43 C33 -0.5171 21.0549 -19.9651 C.3 1 noname -0.0332 44 N9 13.0768 18.6715 -2.3744 N.3 1 noname -0.3062 45 O3 2.5964 17.6519 -21.0064 O.3 1 noname -0.3783 46 O4 -1.8934 23.2010 -18.4454 O.3 1 noname -0.3780 47 C34 13.6683 17.7452 -1.4103 C.3 1 noname -0.0133 48 C35 13.8788 19.8926 -2.4321 C.3 1 noname -0.0133 49 H1 6.7106 22.7013 -11.3308 H 1 noname 0.1385 50 H2 8.0608 21.9018 -9.3993 H 1 noname 0.1385 51 H3 4.2042 23.1395 -12.1115 H 1 noname 0.0639 52 H4 6.8546 19.7775 -13.1516 H 1 noname 0.0639 53 H5 8.4525 21.1480 -7.0524 H 1 noname 0.0639 54 H6 8.1500 18.4991 -10.5676 H 1 noname 0.0639 55 H7 2.6809 22.5143 -14.0170 H 1 noname 0.0630 56 H8 5.3436 19.1659 -15.0315 H 1 noname 0.0630 57 H9 9.5803 19.2830 -5.7809 H 1 noname 0.0631 58 H10 9.3045 16.6835 -9.2951 H 1 noname 0.0631 59 H11 11.1513 15.4067 -4.9772 H 1 noname 0.0436 60 H12 12.9483 15.7954 -5.4062 H 1 noname 0.0436 61 H13 13.3822 17.9714 -6.4386 H 1 noname 0.0436 62 H14 11.8830 19.0638 -6.7901 H 1 noname 0.0436 63 H15 11.1881 17.0163 -3.2833 H 1 noname 0.0296 64 H16 12.7609 15.9933 -3.0734 H 1 noname 0.0296 65 H17 13.4764 19.7815 -4.8916 H 1 noname 0.0296 66 H18 11.6596 19.5021 -4.4611 H 1 noname 0.0296 67 H19 4.7190 17.0501 -18.5016 H 1 noname 0.0493 68 H20 2.2767 15.8926 -18.4346 H 1 noname 0.0459 69 H21 0.9859 17.2517 -18.2087 H 1 noname 0.0459 70 H22 1.5109 23.1444 -18.1583 H 1 noname 0.0496 71 H23 -1.1731 19.8746 -18.1678 H 1 noname 0.0496 72 H24 14.0630 17.7481 -3.9499 H 1 noname 0.0467 73 H25 4.5532 18.1597 -21.2279 H 1 noname 0.0582 74 H26 4.1591 16.3746 -20.7562 H 1 noname 0.0582 75 H27 5.2894 19.4133 -18.1602 H 1 noname 0.0247 76 H28 6.0043 18.8809 -19.7009 H 1 noname 0.0247 77 H29 4.5189 19.8616 -19.7009 H 1 noname 0.0247 78 H30 1.7452 15.8564 -20.5993 H 1 noname 0.0580 79 H31 0.6744 17.3996 -20.4096 H 1 noname 0.0580 80 H32 -0.5694 23.8566 -17.0255 H 1 noname 0.0583 81 H33 -0.4409 24.6138 -18.7502 H 1 noname 0.0583 82 H34 0.0535 23.0568 -20.5379 H 1 noname 0.0284 83 H35 1.4726 21.8508 -20.2278 H 1 noname 0.0284 84 H36 -3.0035 21.5018 -18.7296 H 1 noname 0.0583 85 H37 -2.2653 21.7815 -17.0146 H 1 noname 0.0583 86 H38 0.0259 20.1561 -20.2576 H 1 noname 0.0284 87 H39 -1.3982 21.3661 -20.5261 H 1 noname 0.0284 88 H40 13.4506 18.0862 -0.3981 H 1 noname 0.0394 89 H41 13.2476 16.7504 -1.5569 H 1 noname 0.0394 90 H42 14.7478 17.7083 -1.5569 H 1 noname 0.0394 91 H43 14.1003 20.2300 -1.4196 H 1 noname 0.0394 92 H44 14.8108 19.6905 -2.9599 H 1 noname 0.0394 93 H45 13.3230 20.6676 -2.9599 H 1 noname 0.0394 @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 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 1 34 32 28 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 43 1 47 36 44 1 48 37 45 1 49 39 45 1 50 40 46 1 51 41 43 1 52 42 46 1 53 44 47 1 54 44 48 1 55 3 49 1 56 4 50 1 57 7 51 1 58 8 52 1 59 9 53 1 60 10 54 1 61 11 55 1 62 12 56 1 63 13 57 1 64 14 58 1 65 25 59 1 66 25 60 1 67 26 61 1 68 26 62 1 69 30 63 1 70 30 64 1 71 31 65 1 72 31 66 1 73 32 67 1 74 33 68 1 75 33 69 1 76 34 70 1 77 35 71 1 78 36 72 1 79 37 73 1 80 37 74 1 81 38 75 1 82 38 76 1 83 38 77 1 84 39 78 1 85 39 79 1 86 40 80 1 87 40 81 1 88 41 82 1 89 41 83 1 90 42 84 1 91 42 85 1 92 43 86 1 93 43 87 1 94 47 88 1 95 47 89 1 96 47 90 1 97 48 91 1 98 48 92 1 99 48 93 1 @SUBSTRUCTURE 1 noname 1