@MOLECULE 50394177 61 64 1 SMALL USER_CHARGES @ATOM 1 S1 7.7738 3.1286 -2.7684 S 1 noname -0.1198 2 O1 6.9469 4.4719 -2.9677 O.2 1 noname -0.1986 3 O2 8.1167 2.9410 -1.2272 O.2 1 noname -0.1986 4 N1 6.8312 1.7835 -3.3179 N.3 1 noname -0.0032 5 C1 9.2419 3.2145 -3.6795 C.2 1 noname 0.0096 6 C2 5.4451 1.9499 -2.8837 C.3 1 noname 0.0019 7 C3 9.8509 2.0483 -4.1278 C.2 1 noname -0.0052 8 C4 9.8125 4.4499 -3.9632 C.2 1 noname 0.0148 9 C5 11.0305 2.1173 -4.8599 C.2 1 noname -0.0437 10 C6 9.2516 0.7507 -3.8298 C.3 1 noname 0.0107 11 C7 10.9921 4.5190 -4.6953 C.2 1 noname -0.0161 12 C8 11.6011 3.3527 -5.1436 C.2 1 noname -0.0263 13 N2 11.5421 5.7099 -4.9688 N.3 1 noname 0.0309 14 C9 12.6640 5.5311 -5.6793 C.2 1 noname 0.0890 15 N3 12.6695 5.4903 -7.0452 N.2 1 noname -0.2202 16 N4 13.8894 5.3758 -5.0917 N.2 1 noname -0.2331 17 C10 13.8176 5.3010 -7.7970 C.2 1 noname 0.0290 18 C11 15.0823 5.1813 -5.7488 C.2 1 noname 0.0128 19 C12 13.7203 5.2768 -9.2394 C.2 1 noname -0.0078 20 C13 15.0962 5.1252 -7.1499 C.2 1 noname -0.0162 21 C14 12.5070 4.7896 -9.8404 C.2 1 noname 0.0068 22 C15 14.8350 5.7409 -10.0388 C.2 1 noname -0.0061 23 C16 12.4309 4.7653 -11.2535 C.2 1 noname 0.0237 24 C17 14.7315 5.6921 -11.4403 C.2 1 noname 0.0070 25 N5 13.5383 5.2103 -11.9490 N.2 1 noname -0.2392 26 C18 11.2929 4.3140 -11.9119 C.2 1 noname -0.0295 27 C19 11.2519 4.3036 -13.3012 C.2 1 noname -0.0260 28 C20 10.1960 3.8730 -11.1809 C.2 1 noname -0.0260 29 C21 10.1140 3.8523 -13.9596 C.2 1 noname -0.0265 30 C22 9.0580 3.4217 -11.8392 C.2 1 noname -0.0265 31 C23 9.0170 3.4114 -13.2286 C.2 1 noname -0.0119 32 N6 7.9200 2.9763 -13.8633 N.3 1 noname -0.1358 33 C24 8.0273 2.3996 -15.0681 C.2 1 noname 0.0374 34 O3 7.0040 1.9937 -15.6601 O.2 1 noname -0.2749 35 N7 9.2317 2.2580 -15.6382 N.3 1 noname -0.0607 36 C25 9.3446 1.6512 -16.9059 C.3 1 noname -0.0076 37 H1 7.0724 0.9614 -3.8529 H 1 noname 0.1439 38 H2 5.4037 1.9549 -1.7945 H 1 noname 0.0406 39 H3 5.0552 2.8931 -3.2664 H 1 noname 0.0406 40 H4 4.8430 1.1258 -3.2664 H 1 noname 0.0406 41 H5 9.3349 5.3644 -3.6116 H 1 noname 0.0656 42 H6 11.5081 1.2028 -5.2115 H 1 noname 0.0626 43 H7 9.1904 0.6182 -2.7496 H 1 noname 0.0280 44 H8 8.2505 0.7058 -4.2587 H 1 noname 0.0280 45 H9 9.8665 -0.0406 -4.2587 H 1 noname 0.0280 46 H10 12.5261 3.4069 -5.7177 H 1 noname 0.0639 47 H11 11.1688 6.6039 -4.6835 H 1 noname 0.1373 48 H12 15.9995 5.0736 -5.1699 H 1 noname 0.0841 49 H13 16.0265 4.9583 -7.6928 H 1 noname 0.0661 50 H14 11.6649 4.4468 -9.2391 H 1 noname 0.0652 51 H15 15.7491 6.1259 -9.5869 H 1 noname 0.0645 52 H16 15.5374 6.0123 -12.1006 H 1 noname 0.0839 53 H17 12.1121 4.6494 -13.8745 H 1 noname 0.0630 54 H18 10.2282 3.8812 -10.0914 H 1 noname 0.0630 55 H19 10.0818 3.8442 -15.0491 H 1 noname 0.0639 56 H20 8.1978 3.0759 -11.2660 H 1 noname 0.0639 57 H21 7.0122 3.0830 -13.4336 H 1 noname 0.1384 58 H22 10.0326 2.5994 -15.1262 H 1 noname 0.1320 59 H23 9.3345 0.5672 -16.7920 H 1 noname 0.0397 60 H24 8.5069 1.9586 -17.5318 H 1 noname 0.0397 61 H25 10.2798 1.9586 -17.3738 H 1 noname 0.0397 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 9 12 2 12 11 13 1 13 11 12 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 20 1 22 19 21 2 23 19 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 23 26 1 28 24 25 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 32 33 1 37 33 34 2 38 33 35 1 39 35 36 1 40 4 37 1 41 6 38 1 42 6 39 1 43 6 40 1 44 8 41 1 45 9 42 1 46 10 43 1 47 10 44 1 48 10 45 1 49 12 46 1 50 13 47 1 51 18 48 1 52 20 49 1 53 21 50 1 54 22 51 1 55 24 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 30 56 1 60 32 57 1 61 35 58 1 62 36 59 1 63 36 60 1 64 36 61 1 @SUBSTRUCTURE 1 noname 1