@MOLECULE 50384250 50 54 1 SMALL USER_CHARGES @ATOM 1 S1 4.8561 -0.1222 -4.9414 S 1 noname 0.0460 2 O1 3.9284 -0.5352 -3.7179 O.2 1 noname -0.1914 3 O2 6.3666 -0.4911 -4.6093 O.2 1 noname -0.1914 4 C1 4.7199 1.6499 -5.2262 C.3 1 noname 0.0993 5 C2 4.3325 -1.0091 -6.4176 C.3 1 noname 0.0463 6 C3 4.9894 2.3649 -3.9821 C.2 1 noname 0.0258 7 N1 4.2095 2.1489 -2.8850 N.2 1 noname -0.2477 8 C4 6.0538 3.2791 -3.9094 C.2 1 noname -0.0036 9 C5 4.3777 2.7557 -1.6762 C.2 1 noname 0.0720 10 C6 6.2112 3.9331 -2.6530 C.2 1 noname 0.0452 11 N2 5.3919 3.6487 -1.6050 N.2 1 noname -0.2314 12 C7 3.5573 2.4966 -0.5600 C.2 1 noname -0.0108 13 N3 7.0633 4.9510 -2.3817 N.3 1 noname -0.0922 14 C8 3.8011 3.1831 0.6807 C.2 1 noname -0.0008 15 C9 2.4851 1.5391 -0.6878 C.2 1 noname -0.0100 16 C10 7.8817 4.8394 -1.1604 C.3 1 noname 0.0310 17 C11 6.8933 6.1698 -3.1825 C.3 1 noname 0.0310 18 C12 2.9490 2.8774 1.7548 C.2 1 noname -0.0248 19 C13 1.6315 1.2429 0.4143 C.2 1 noname -0.0313 20 C14 8.5297 6.2033 -0.7762 C.3 1 noname 0.0713 21 C15 7.6345 7.3909 -2.5483 C.3 1 noname 0.0713 22 C16 1.9035 1.9418 1.6252 C.2 1 noname -0.0740 23 C17 2.9344 3.3661 3.0494 C.2 1 noname -0.0379 24 O3 7.6111 7.2780 -1.1046 O.3 1 noname -0.3721 25 C18 9.7261 6.4539 -1.7056 C.3 1 noname -0.0229 26 C19 9.1436 7.3360 -2.8317 C.3 1 noname -0.0229 27 N4 1.2766 1.8704 2.8119 N.3 1 noname -0.0755 28 C20 1.8747 2.7121 3.6781 C.2 1 noname -0.1114 29 H1 5.5212 1.9881 -5.8832 H 1 noname 0.0530 30 H2 3.6862 1.9175 -5.4451 H 1 noname 0.0530 31 H3 4.3961 -2.0823 -6.2384 H 1 noname 0.0426 32 H4 3.3034 -0.7410 -6.6567 H 1 noname 0.0426 33 H5 4.9809 -0.7410 -7.2517 H 1 noname 0.0426 34 H6 6.7070 3.4664 -4.7617 H 1 noname 0.0675 35 H7 4.6040 3.9101 0.8027 H 1 noname 0.0637 36 H8 2.3165 1.0291 -1.6363 H 1 noname 0.0630 37 H9 7.1807 4.5786 -0.3675 H 1 noname 0.0462 38 H10 8.6915 4.1569 -1.4182 H 1 noname 0.0462 39 H11 7.3772 5.9538 -4.1350 H 1 noname 0.0462 40 H12 5.8252 6.3844 -3.1501 H 1 noname 0.0462 41 H13 0.8171 0.5227 0.3356 H 1 noname 0.0642 42 H14 8.7692 6.2284 0.2869 H 1 noname 0.0616 43 H15 7.1461 8.3021 -2.8936 H 1 noname 0.0616 44 H16 3.6102 4.1050 3.4799 H 1 noname 0.0642 45 H17 10.4575 7.0469 -1.1565 H 1 noname 0.0294 46 H18 10.0164 5.4980 -2.1417 H 1 noname 0.0294 47 H19 9.2841 6.8088 -3.7753 H 1 noname 0.0294 48 H20 9.5407 8.3433 -2.7059 H 1 noname 0.0294 49 H21 0.4841 1.2796 3.0193 H 1 noname 0.1522 50 H22 1.5554 2.8420 4.7122 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 9 12 1 12 10 13 1 13 10 11 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 1 22 18 22 2 23 18 23 1 24 19 22 1 25 20 24 1 26 20 25 1 27 21 26 1 28 21 24 1 29 22 27 1 30 23 28 2 31 25 26 1 32 27 28 1 33 4 29 1 34 4 30 1 35 5 31 1 36 5 32 1 37 5 33 1 38 8 34 1 39 14 35 1 40 15 36 1 41 16 37 1 42 16 38 1 43 17 39 1 44 17 40 1 45 19 41 1 46 20 42 1 47 21 43 1 48 23 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 28 50 1 @SUBSTRUCTURE 1 noname 1