@MOLECULE 72941774 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.2081 3.6029 -2.9491 O.3 1 noname -0.2713 2 O2 0.5368 7.6893 -0.7804 O.3 1 noname -0.2750 3 N1 1.6025 -0.1158 -1.4167 N.3 1 noname -0.0972 4 N2 1.9064 -2.3590 -2.2661 N.3 1 noname -0.0776 5 N3 2.4600 -0.1146 -0.4966 N.2 1 noname -0.3278 6 N4 0.0956 1.1887 -2.5430 N.2 1 noname -0.2465 7 N5 0.4331 -1.0117 -3.2115 N.2 1 noname -0.2382 8 C1 3.2521 -2.5517 -2.6835 C.3 1 noname 0.0109 9 C2 1.6568 2.0422 -0.7241 C.2 1 noname 0.0646 10 C3 1.0345 1.0878 -1.5769 C.2 1 noname 0.0273 11 C4 1.4418 3.5112 -0.7394 C.2 1 noname -0.0270 12 C5 1.3137 -1.1697 -2.2150 C.2 1 noname 0.0319 13 C6 2.5396 1.1510 -0.0152 C.2 1 noname 0.0469 14 C7 3.7887 -3.9247 -2.2055 C.3 1 noname -0.0404 15 C8 2.0059 4.4666 0.1918 C.2 1 noname -0.0165 16 C9 3.1643 -2.5898 -4.2255 C.3 1 noname -0.0493 17 C10 0.6718 4.1451 -1.7837 C.2 1 noname 0.0289 18 C11 3.5670 1.1280 1.0570 C.3 1 noname 0.0465 19 C12 -0.1579 0.1744 -3.4089 C.2 1 noname 0.0893 20 C13 4.0563 -4.0285 -0.6957 C.3 1 noname -0.0639 21 C14 1.6940 5.8437 0.1782 C.2 1 noname -0.0428 22 C15 0.2966 5.5014 -1.7356 C.2 1 noname -0.0066 23 C16 0.8092 6.3580 -0.7636 C.2 1 noname 0.0158 24 C17 2.9368 4.2075 1.2675 C.3 1 noname 0.0066 25 C18 -0.9391 0.3747 -4.6197 C.3 1 noname 0.0736 26 C19 1.1806 3.6314 -4.0133 C.3 1 noname 0.0423 27 C20 -0.5979 7.9513 0.0536 C.3 1 noname 0.0423 28 H1 3.9217 -1.7351 -2.3724 H 1 noname 0.0466 29 H2 1.3249 -3.1335 -2.2417 H 1 noname 0.1313 30 H3 3.0854 -4.7116 -2.5020 H 1 noname 0.0279 31 H4 4.7380 -4.1003 -2.7166 H 1 noname 0.0279 32 H5 4.1509 -2.7546 -4.6432 H 1 noname 0.0246 33 H6 2.5010 -3.3985 -4.5473 H 1 noname 0.0246 34 H7 2.7763 -1.6483 -4.6105 H 1 noname 0.0246 35 H8 3.2155 0.4608 1.8825 H 1 noname 0.0296 36 H9 3.8834 2.0436 1.4776 H 1 noname 0.0296 37 H10 4.5214 0.7494 0.6278 H 1 noname 0.0296 38 H11 4.4330 -5.0291 -0.4766 H 1 noname 0.0231 39 H12 3.1398 -3.8592 -0.1309 H 1 noname 0.0231 40 H13 4.8086 -3.2939 -0.4071 H 1 noname 0.0231 41 H14 2.0891 6.5303 0.8384 H 1 noname 0.0653 42 H15 -0.3308 5.8939 -2.4430 H 1 noname 0.0678 43 H16 2.4555 3.4930 1.9321 H 1 noname 0.0280 44 H17 3.1327 5.1328 1.8093 H 1 noname 0.0280 45 H18 3.8362 3.7228 0.8877 H 1 noname 0.0280 46 H19 -1.9368 0.7248 -4.3547 H 1 noname 0.0312 47 H20 -1.0168 -0.5676 -5.1620 H 1 noname 0.0312 48 H21 -0.4490 1.1170 -5.2497 H 1 noname 0.0312 49 H22 0.7504 3.1865 -4.9106 H 1 noname 0.0535 50 H23 1.4635 4.6636 -4.2194 H 1 noname 0.0535 51 H24 2.0629 3.0655 -3.7144 H 1 noname 0.0535 52 H25 -0.8187 9.0187 0.0419 H 1 noname 0.0535 53 H26 -1.4593 7.3980 -0.3205 H 1 noname 0.0535 54 H27 -0.3792 7.6367 1.0740 H 1 noname 0.0535 @BOND 1 1 17 1 2 1 26 1 3 2 23 1 4 2 27 1 5 3 5 1 6 3 10 1 7 3 12 1 8 4 8 1 9 4 12 1 10 4 29 1 11 5 13 2 12 6 10 1 13 6 19 2 14 7 12 2 15 7 19 1 16 8 14 1 17 8 16 1 18 8 28 1 19 9 10 2 20 9 11 1 21 9 13 1 22 11 15 1 23 11 17 2 24 13 18 1 25 14 20 1 26 14 30 1 27 14 31 1 28 15 21 2 29 15 24 1 30 16 32 1 31 16 33 1 32 16 34 1 33 17 22 1 34 18 35 1 35 18 36 1 36 18 37 1 37 19 25 1 38 20 38 1 39 20 39 1 40 20 40 1 41 21 23 1 42 21 41 1 43 22 23 2 44 22 42 1 45 24 43 1 46 24 44 1 47 24 45 1 48 25 46 1 49 25 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 26 51 1 54 27 52 1 55 27 53 1 56 27 54 1 @SUBSTRUCTURE 1 noname 1