@MOLECULE 222584 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 0.1122 1.0825 1.1147 S.3 1 noname -0.0998 2 C1 1.3044 1.9381 0.1985 C.2 1 noname 0.0139 3 C2 -1.4648 1.1393 0.2486 C.3 1 noname -0.0134 4 C3 2.1007 1.2852 -0.7791 C.2 1 noname 0.0592 5 C4 1.5311 3.3158 0.3870 C.2 1 noname 0.0292 6 N1 3.0491 1.9731 -1.4752 N.2 1 noname -0.2275 7 N2 1.9307 -0.0062 -1.1462 N.3 1 noname -0.0869 8 N3 2.4858 3.9364 -0.3676 N.2 1 noname -0.2523 9 C5 3.2671 3.3073 -1.3074 C.2 1 noname 0.0657 10 C6 2.5967 -1.0698 -0.4110 C.3 1 noname 0.0282 11 C7 1.2066 -0.2347 -2.3819 C.3 1 noname 0.0282 12 C8 4.2551 3.9670 -2.0773 C.2 1 noname -0.0182 13 C9 3.1044 -2.1992 -1.3628 C.3 1 noname 0.0599 14 C10 2.1102 -1.0458 -3.3623 C.3 1 noname 0.0599 15 C11 4.4584 5.3689 -1.8785 C.2 1 noname -0.0128 16 C12 5.0406 3.1971 -3.0103 C.2 1 noname -0.0128 17 O1 3.2509 -1.7205 -2.7342 O.3 1 noname -0.3786 18 C13 5.4808 6.0192 -2.6073 C.2 1 noname -0.0220 19 C14 6.0696 3.8297 -3.7442 C.2 1 noname -0.0220 20 C15 6.2785 5.2259 -3.5265 C.2 1 noname -0.0042 21 N4 7.3007 5.6824 -4.3082 N.3 1 noname -0.1236 22 C16 7.2108 6.9548 -4.8663 C.2 1 noname 0.1197 23 O2 6.0648 7.4503 -4.8059 O.2 1 noname -0.2544 24 N5 8.1632 7.7975 -5.4891 N.3 1 noname -0.1327 25 C17 7.8457 9.1164 -5.7662 C.2 1 noname -0.0524 26 C18 8.8423 9.8765 -6.4616 C.2 1 noname -0.0356 27 C19 6.5904 9.7096 -5.3854 C.2 1 noname -0.0356 28 C20 8.5561 11.2428 -6.7666 C.2 1 noname -0.0583 29 C21 6.3099 11.0524 -5.6949 C.2 1 noname -0.0583 30 C22 7.2905 11.8407 -6.3851 C.2 1 noname -0.0307 31 N6 6.9776 13.1728 -6.6717 N.3 1 noname -0.1327 32 C23 6.9412 13.7087 -8.0112 C.3 1 noname 0.0267 33 C24 6.5459 14.0832 -5.6318 C.3 1 noname 0.0267 34 C25 5.6138 14.4735 -8.3666 C.3 1 noname 0.0599 35 C26 5.0549 14.5335 -5.8806 C.3 1 noname 0.0599 36 O3 4.6227 14.5246 -7.2876 O.3 1 noname -0.3786 37 H1 -2.2772 1.1685 0.9747 H 1 noname 0.0347 38 H2 -1.5040 2.0313 -0.3766 H 1 noname 0.0347 39 H3 -1.5681 0.2525 -0.3766 H 1 noname 0.0347 40 H4 0.9690 3.9003 1.1154 H 1 noname 0.0853 41 H5 3.4717 -0.5983 0.0363 H 1 noname 0.0459 42 H6 1.8235 -1.4991 0.2261 H 1 noname 0.0459 43 H7 0.3554 -0.8593 -2.1110 H 1 noname 0.0459 44 H8 1.0427 0.7534 -2.8119 H 1 noname 0.0459 45 H9 4.1127 -2.4666 -1.0464 H 1 noname 0.0580 46 H10 2.3277 -2.9625 -1.4101 H 1 noname 0.0580 47 H11 1.4988 -1.8577 -3.7560 H 1 noname 0.0580 48 H12 2.5632 -0.3251 -4.0431 H 1 noname 0.0580 49 H13 3.8418 5.9348 -1.1802 H 1 noname 0.0630 50 H14 4.8559 2.1335 -3.1613 H 1 noname 0.0630 51 H15 5.6470 7.0872 -2.4664 H 1 noname 0.0639 52 H16 6.6776 3.2635 -4.4498 H 1 noname 0.0639 53 H17 8.1046 5.0927 -4.4697 H 1 noname 0.1385 54 H18 9.0796 7.4539 -5.7385 H 1 noname 0.1385 55 H19 9.7925 9.4274 -6.7508 H 1 noname 0.0639 56 H20 5.8369 9.1303 -4.8519 H 1 noname 0.0639 57 H21 9.3070 11.8320 -7.2931 H 1 noname 0.0639 58 H22 5.3481 11.4752 -5.4046 H 1 noname 0.0639 59 H23 7.7510 14.4382 -8.0264 H 1 noname 0.0458 60 H24 6.9898 12.8271 -8.6503 H 1 noname 0.0458 61 H25 6.5732 13.4970 -4.7132 H 1 noname 0.0458 62 H26 7.1859 14.9590 -5.7386 H 1 noname 0.0458 63 H27 5.8826 15.5167 -8.5325 H 1 noname 0.0579 64 H28 5.1211 13.9055 -9.1557 H 1 noname 0.0579 65 H29 4.4161 13.7918 -5.4011 H 1 noname 0.0579 66 H30 4.9877 15.5814 -5.5881 H 1 noname 0.0579 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 7 11 1 11 8 9 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 17 1 19 15 18 1 20 16 19 2 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 31 32 1 36 31 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 36 1 41 3 37 1 42 3 38 1 43 3 39 1 44 5 40 1 45 10 41 1 46 10 42 1 47 11 43 1 48 11 44 1 49 13 45 1 50 13 46 1 51 14 47 1 52 14 48 1 53 15 49 1 54 16 50 1 55 18 51 1 56 19 52 1 57 21 53 1 58 24 54 1 59 26 55 1 60 27 56 1 61 28 57 1 62 29 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 35 65 1 70 35 66 1 @SUBSTRUCTURE 1 noname 1