@MOLECULE 50336415 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 1.4494 -2.1738 -0.7835 O.2 1 noname -0.2748 2 C1 2.0536 -1.2011 -0.2822 C.2 1 noname 0.0975 3 N1 3.4003 -1.3503 0.1269 N.3 1 noname -0.1360 4 C2 1.3742 0.0511 -0.1289 C.2 1 noname 0.0320 5 C3 4.0478 -2.5352 0.0348 C.2 1 noname -0.0231 6 C4 -0.0170 0.0192 0.1735 C.2 1 noname 0.0692 7 C5 2.0834 1.2608 -0.3774 C.2 1 noname 0.0037 8 C6 5.4187 -2.5507 0.3758 C.2 1 noname 0.0172 9 C7 3.4421 -3.7874 -0.3717 C.2 1 noname -0.0201 10 N2 -0.7147 -1.1613 0.3894 N.2 1 noname -0.2526 11 C8 -0.6934 1.2831 0.2332 C.2 1 noname -0.0228 12 C9 1.4006 2.4922 -0.3034 C.2 1 noname -0.0406 13 N3 6.0791 -3.7616 0.2991 N.2 1 noname -0.2589 14 C10 4.1257 -5.0237 -0.4478 C.2 1 noname -0.0272 15 C11 -2.0455 -1.1689 0.6737 C.2 1 noname 0.0606 16 C12 -2.0703 1.2475 0.5288 C.2 1 noname 0.0495 17 C13 0.0130 2.5021 0.0019 C.2 1 noname -0.0104 18 C14 5.4857 -4.9478 -0.0881 C.2 1 noname 0.0233 19 N4 -2.6792 0.0373 0.7362 N.2 1 noname -0.2478 20 C15 -2.7659 -2.4180 0.9025 C.3 1 noname 0.0675 21 N5 -2.7764 2.3837 0.6063 N.3 1 noname -0.1121 22 N6 6.2283 -6.0627 -0.1225 N.3 1 noname -0.1046 23 C16 6.7407 -6.3261 1.1644 C.3 1 noname -0.0073 24 C17 7.2959 -5.8886 -1.0270 C.3 1 noname -0.0073 25 H1 3.9248 -0.5734 0.5029 H 1 noname 0.1375 26 H2 3.1451 1.2443 -0.6234 H 1 noname 0.0631 27 H3 5.9522 -1.6534 0.6894 H 1 noname 0.0857 28 H4 2.3863 -3.8005 -0.6424 H 1 noname 0.0641 29 H5 1.9382 3.4239 -0.4799 H 1 noname 0.0623 30 H6 3.6467 -5.9530 -0.7564 H 1 noname 0.0656 31 H7 -0.5146 3.4542 0.0594 H 1 noname 0.0630 32 H8 -2.8647 -2.5893 1.9745 H 1 noname 0.0312 33 H9 -3.7564 -2.3539 0.4520 H 1 noname 0.0312 34 H10 -2.2145 -3.2433 0.4520 H 1 noname 0.0312 35 H11 -2.2997 3.2736 0.6355 H 1 noname 0.1258 36 H12 -3.7855 2.3502 0.6355 H 1 noname 0.1258 37 H13 6.8017 -7.4036 1.3176 H 1 noname 0.0398 38 H14 7.7351 -5.8892 1.2559 H 1 noname 0.0398 39 H15 6.0814 -5.8892 1.9144 H 1 noname 0.0398 40 H16 8.2216 -5.7376 -0.4716 H 1 noname 0.0398 41 H17 7.3890 -6.7751 -1.6542 H 1 noname 0.0398 42 H18 7.1024 -5.0184 -1.6542 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 11 16 2 16 11 17 1 17 12 17 2 18 13 18 2 19 14 18 1 20 15 19 2 21 15 20 1 22 16 21 1 23 16 19 1 24 18 22 1 25 22 23 1 26 22 24 1 27 3 25 1 28 7 26 1 29 8 27 1 30 9 28 1 31 12 29 1 32 14 30 1 33 17 31 1 34 20 32 1 35 20 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 23 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1