@MOLECULE 50362916 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 2.5683 1.6267 -0.9681 O.2 1 noname -0.2497 2 C1 1.6338 1.3325 -0.1917 C.2 1 noname 0.1393 3 N1 1.3905 0.0814 0.2513 N.3 1 noname -0.0764 4 N2 0.7527 2.2305 0.2991 N.3 1 noname -0.0856 5 C2 0.3163 0.1855 1.0467 C.2 1 noname 0.0949 6 C3 2.1138 -1.0890 -0.0573 C.3 1 noname 0.0251 7 C4 -0.0510 1.5334 1.1106 C.2 1 noname 0.0835 8 N3 -0.3822 -0.7406 1.7720 N.2 1 noname -0.2014 9 C5 3.2370 -1.2786 0.9642 C.3 1 noname -0.0358 10 C6 1.1744 -2.2958 -0.0122 C.3 1 noname -0.0358 11 N4 -1.0818 1.9097 1.9351 N.2 1 noname -0.2044 12 C7 -1.4291 -0.3853 2.5856 C.2 1 noname 0.0498 13 C8 4.0218 -2.5486 0.6293 C.3 1 noname -0.0406 14 C9 1.9592 -3.5658 -0.3470 C.3 1 noname -0.0406 15 C10 -1.7804 0.9973 2.6849 C.2 1 noname 0.0365 16 C11 -2.1330 -1.3492 3.2979 C.2 1 noname -0.0409 17 C12 3.0824 -3.7554 0.6744 C.3 1 noname 0.0325 18 C13 -1.4932 -2.5106 3.7147 C.2 1 noname -0.0207 19 C14 -3.4768 -1.1516 3.5936 C.2 1 noname -0.0207 20 C15 3.8313 -4.9673 0.3549 C.2 1 noname 0.0340 21 C16 -2.1971 -3.4745 4.4271 C.2 1 noname -0.0231 22 C17 -4.1807 -2.1155 4.3060 C.2 1 noname -0.0231 23 O2 3.8972 -5.8987 1.1860 O.2 1 noname -0.2974 24 N5 4.4480 -5.0811 -0.8293 N.3 1 noname -0.0899 25 C18 -3.5408 -3.2770 4.7227 C.2 1 noname 0.0104 26 O3 -4.2245 -4.2131 5.4146 O.3 1 noname -0.2848 27 H1 0.7046 3.2196 0.1003 H 1 noname 0.1401 28 H2 2.5073 -0.9241 -1.0603 H 1 noname 0.0477 29 H3 3.9234 -0.4416 0.8361 H 1 noname 0.0283 30 H4 2.7594 -1.4491 1.9290 H 1 noname 0.0283 31 H5 0.8398 -2.3957 1.0203 H 1 noname 0.0283 32 H6 0.4452 -2.1569 -0.8104 H 1 noname 0.0283 33 H7 4.3564 -2.4487 -0.4032 H 1 noname 0.0275 34 H8 4.7510 -2.6875 1.4275 H 1 noname 0.0275 35 H9 1.2728 -4.4028 -0.2190 H 1 noname 0.0275 36 H10 2.4368 -3.3954 -1.3119 H 1 noname 0.0275 37 H11 -2.5807 1.3558 3.3322 H 1 noname 0.0863 38 H12 2.6740 -3.8888 1.6761 H 1 noname 0.0397 39 H13 -0.4394 -2.6656 3.4828 H 1 noname 0.0630 40 H14 -3.9785 -0.2408 3.2668 H 1 noname 0.0630 41 H15 -1.6953 -4.3853 4.7539 H 1 noname 0.0650 42 H16 -5.2344 -1.9605 4.5378 H 1 noname 0.0650 43 H17 3.9047 -5.1241 -1.6796 H 1 noname 0.1271 44 H18 5.4562 -5.1241 -0.8716 H 1 noname 0.1271 45 H19 -4.1130 -4.0604 6.3558 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 6 10 1 11 7 11 1 12 8 12 2 13 9 13 1 14 10 14 1 15 11 15 2 16 12 16 1 17 12 15 1 18 17 13 1 19 14 17 1 20 16 18 2 21 16 19 1 22 17 20 1 23 18 21 1 24 19 22 2 25 20 23 2 26 20 24 1 27 21 25 2 28 22 25 1 29 25 26 1 30 4 27 1 31 6 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 21 41 1 45 22 42 1 46 24 43 1 47 24 44 1 48 26 45 1 @SUBSTRUCTURE 1 noname 1