@MOLECULE 49 51 1 SMALL USER_CHARGES @ATOM 1 C1 1.6370 4.0640 2.9315 C.3 1 noname -0.0540 2 C2 1.5773 3.8845 1.3788 C.3 1 noname 0.0718 3 C3 0.2434 4.5079 0.8538 C.3 1 noname -0.0540 4 C4 2.7819 4.6256 0.7150 C.3 1 noname -0.0540 5 C5 1.6273 2.4279 1.0483 C.2 1 noname 0.0852 6 C6 2.6645 1.5379 1.3169 C.2 1 noname 0.0528 7 N1 2.3044 0.3088 0.9288 N.2 1 noname -0.1895 8 C7 1.0697 0.4240 0.4163 C.2 1 noname 0.0928 9 O1 0.6420 1.7071 0.4627 O.3 1 noname -0.3332 10 C8 0.2603 -0.7037 -0.0558 C.3 1 noname 0.0641 11 S1 0.0041 -0.6973 -1.8623 S.3 1 noname -0.0728 12 C9 -1.1808 -1.9740 -2.0971 C.2 1 noname 0.0780 13 C10 -2.3102 -1.9762 -2.9231 C.2 1 noname 0.0539 14 N2 -3.1087 -3.0790 -2.8481 N.2 1 noname -0.1952 15 C11 -2.7204 -4.0557 -1.9937 C.2 1 noname 0.1038 16 S2 -1.2113 -3.5233 -1.2808 S.3 1 noname -0.1458 17 N3 -3.3348 -5.2174 -1.6599 N.3 1 noname -0.0933 18 C12 -4.5008 -5.7110 -2.1666 C.2 1 noname 0.1405 19 O2 -5.0963 -5.1348 -3.1098 O.2 1 noname -0.2729 20 C13 -5.0716 -6.9421 -1.5486 C.3 1 noname 0.0355 21 C14 -6.2564 -7.5827 -2.3426 C.3 1 noname -0.0294 22 C15 -6.8815 -8.7820 -1.5816 C.3 1 noname -0.0041 23 N4 -7.2805 -8.3983 -0.2077 N.3 1 noname -0.3166 24 C16 -6.1568 -7.8696 0.5980 C.3 1 noname -0.0041 25 C17 -5.5129 -6.6373 -0.0832 C.3 1 noname -0.0294 26 H1 1.6554 3.0848 3.4100 H 1 noname 0.0240 27 H2 2.5379 4.6161 3.1991 H 1 noname 0.0240 28 H3 0.7592 4.6161 3.2674 H 1 noname 0.0240 29 H4 -0.3793 4.7990 1.6997 H 1 noname 0.0240 30 H5 0.4665 5.3860 0.2478 H 1 noname 0.0240 31 H6 -0.2871 3.7735 0.2478 H 1 noname 0.0240 32 H7 3.4339 5.0267 1.4909 H 1 noname 0.0240 33 H8 3.3424 3.9255 0.0955 H 1 noname 0.0240 34 H9 2.4097 5.4415 0.0955 H 1 noname 0.0240 35 H10 3.6281 1.7716 1.7698 H 1 noname 0.0865 36 H11 0.8792 -1.5551 0.2273 H 1 noname 0.0472 37 H12 -0.6871 -0.5254 0.4530 H 1 noname 0.0472 38 H13 -2.5572 -1.1547 -3.5955 H 1 noname 0.0861 39 H14 -2.8733 -5.7765 -0.9567 H 1 noname 0.1394 40 H15 -4.2411 -7.6468 -1.5904 H 1 noname 0.0398 41 H16 -7.0349 -6.8220 -2.4006 H 1 noname 0.0287 42 H17 -5.8275 -7.9943 -3.2563 H 1 noname 0.0287 43 H18 -7.8083 -9.0411 -2.0934 H 1 noname 0.0428 44 H19 -6.0984 -9.5304 -1.4601 H 1 noname 0.0428 45 H20 -8.2231 -8.4881 0.1440 H 1 noname 0.1222 46 H21 -6.6015 -7.5264 1.5320 H 1 noname 0.0428 47 H22 -5.4067 -8.6605 0.6097 H 1 noname 0.0428 48 H23 -6.2980 -5.8841 -0.1492 H 1 noname 0.0287 49 H24 -4.6006 -6.4261 0.4747 H 1 noname 0.0287 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 8 9 1 9 5 9 1 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 13 14 1 15 14 15 2 16 15 16 1 17 12 16 1 18 15 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 20 25 1 28 1 26 1 29 1 27 1 30 1 28 1 31 3 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 4 33 1 36 4 34 1 37 6 35 1 38 10 36 1 39 10 37 1 40 13 38 1 41 17 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 25 49 1 @SUBSTRUCTURE 1 noname 1