@MOLECULE 50304683 40 44 1 SMALL USER_CHARGES @ATOM 1 S1 4.0845 -0.4909 -3.4610 S.3 1 noname -0.2060 2 C1 3.3700 1.0793 -3.1429 C.2 1 noname 0.0018 3 C2 5.1152 -0.0590 -4.8412 C.2 1 noname 0.0390 4 C3 2.4408 1.5630 -2.2065 C.2 1 noname 0.0734 5 C4 4.0231 1.9145 -4.0494 C.2 1 noname 0.0849 6 C5 4.9028 1.3199 -4.9636 C.2 1 noname 0.0317 7 N1 2.3302 2.9070 -2.1357 N.2 1 noname -0.2292 8 N2 1.7797 0.8426 -1.2883 N.3 1 noname -0.0825 9 N3 3.8325 3.2525 -3.9139 N.2 1 noname -0.2390 10 C6 3.0386 3.7724 -2.9170 C.2 1 noname 0.0801 11 C7 0.3548 1.1460 -1.1201 C.3 1 noname 0.0311 12 C8 2.6174 0.0097 -0.4309 C.3 1 noname 0.0311 13 C9 2.8817 5.1612 -2.6450 C.2 1 noname 0.0076 14 C10 -0.1667 0.5449 0.2110 C.3 1 noname 0.0713 15 C11 1.8266 -0.4540 0.8263 C.3 1 noname 0.0713 16 C12 3.5787 6.1291 -3.4039 C.2 1 noname 0.0471 17 C13 2.0241 5.6938 -1.6366 C.2 1 noname 0.0471 18 O1 0.8944 0.5900 1.2003 O.3 1 noname -0.3721 19 C14 -0.4245 -0.9588 0.0273 C.3 1 noname -0.0229 20 C15 0.8859 -1.6261 0.4992 C.3 1 noname -0.0229 21 N4 3.4270 7.4714 -3.1815 N.2 1 noname -0.2252 22 N5 1.8930 7.0455 -1.4377 N.2 1 noname -0.2252 23 C16 2.5898 7.9392 -2.2054 C.2 1 noname 0.0970 24 N6 2.4537 9.2569 -2.0034 N.3 1 noname -0.0784 25 H1 5.7907 -0.5736 -5.5245 H 1 noname 0.0740 26 H2 5.4005 1.9049 -5.7369 H 1 noname 0.0654 27 H3 0.2932 2.2311 -1.0382 H 1 noname 0.0462 28 H4 -0.1534 0.6313 -1.9355 H 1 noname 0.0462 29 H5 2.8456 -0.8766 -1.0230 H 1 noname 0.0462 30 H6 3.4229 0.6615 -0.0927 H 1 noname 0.0462 31 H7 -1.0349 1.1068 0.5555 H 1 noname 0.0616 32 H8 2.5382 -0.6745 1.6219 H 1 noname 0.0616 33 H9 4.2638 5.8269 -4.1960 H 1 noname 0.0848 34 H10 1.4425 5.0382 -0.9885 H 1 noname 0.0848 35 H11 -1.2170 -1.2483 0.7174 H 1 noname 0.0294 36 H12 -0.5343 -1.1505 -1.0401 H 1 noname 0.0294 37 H13 1.3099 -2.1651 -0.3480 H 1 noname 0.0294 38 H14 0.6759 -2.1525 1.4302 H 1 noname 0.0294 39 H15 3.2725 9.8433 -1.9272 H 1 noname 0.1273 40 H16 1.5324 9.6636 -1.9272 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 2 9 5 6 1 10 7 10 2 11 8 11 1 12 8 12 1 13 9 10 1 14 10 13 1 15 11 14 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 14 19 1 21 15 20 1 22 15 18 1 23 16 21 1 24 17 22 2 25 19 20 1 26 21 23 2 27 22 23 1 28 23 24 1 29 3 25 1 30 6 26 1 31 11 27 1 32 11 28 1 33 12 29 1 34 12 30 1 35 14 31 1 36 15 32 1 37 16 33 1 38 17 34 1 39 19 35 1 40 19 36 1 41 20 37 1 42 20 38 1 43 24 39 1 44 24 40 1 @SUBSTRUCTURE 1 noname 1