@MOLECULE 50384262 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 2.9495 2.1920 -2.3309 S 1 noname 0.0460 2 O1 4.4225 1.8819 -2.8429 O.2 1 noname -0.1914 3 O2 3.0148 3.2211 -1.1206 O.2 1 noname -0.1914 4 C1 2.1722 0.6652 -1.7790 C.3 1 noname 0.0993 5 C2 1.9853 2.9050 -3.6733 C.3 1 noname 0.0463 6 C3 3.0114 0.0300 -0.7671 C.2 1 noname 0.0258 7 N1 4.2970 -0.3473 -1.0697 N.2 1 noname -0.2481 8 C4 2.5091 -0.2023 0.5321 C.2 1 noname -0.0041 9 C5 5.1784 -0.9349 -0.1864 C.2 1 noname 0.0720 10 C6 3.4236 -0.8133 1.4348 C.2 1 noname 0.0451 11 N2 4.6964 -1.1277 1.0643 N.2 1 noname -0.2319 12 C7 6.5116 -1.3670 -0.4576 C.2 1 noname -0.0189 13 N3 3.0976 -1.2481 2.6685 N.3 1 noname -0.0926 14 C8 7.3264 -2.0393 0.5404 C.2 1 noname -0.0209 15 C9 7.0464 -1.1183 -1.7633 C.2 1 noname -0.0209 16 C10 3.2181 -0.4031 3.8332 C.3 1 noname 0.0281 17 C11 2.9139 -2.6673 2.8068 C.3 1 noname 0.0281 18 C12 8.6558 -2.4420 0.2330 C.2 1 noname -0.0488 19 C13 8.3763 -1.5167 -2.0824 C.2 1 noname -0.0488 20 C14 3.8279 -1.1345 5.0999 C.3 1 noname 0.0599 21 C15 4.0298 -3.2736 3.7210 C.3 1 noname 0.0599 22 C16 9.1588 -2.1680 -1.0788 C.2 1 noname -0.0433 23 O3 4.4401 -2.4495 4.8590 O.3 1 noname -0.3786 24 H1 1.2541 0.8859 -1.2345 H 1 noname 0.0530 25 H2 2.1642 -0.0664 -2.5870 H 1 noname 0.0530 26 H3 1.5532 2.1053 -4.2749 H 1 noname 0.0426 27 H4 1.1866 3.5207 -3.2598 H 1 noname 0.0426 28 H5 2.6323 3.5207 -4.2982 H 1 noname 0.0426 29 H6 1.4925 0.0694 0.8166 H 1 noname 0.0675 30 H7 6.9337 -2.2450 1.5362 H 1 noname 0.0630 31 H8 6.4373 -0.6225 -2.5192 H 1 noname 0.0630 32 H9 3.9249 0.3682 3.5271 H 1 noname 0.0459 33 H10 2.1889 -0.1354 4.0720 H 1 noname 0.0459 34 H11 1.9586 -2.7810 3.3192 H 1 noname 0.0459 35 H12 3.0447 -3.0694 1.8022 H 1 noname 0.0459 36 H13 9.2702 -2.9451 0.9796 H 1 noname 0.0622 37 H14 8.7866 -1.3271 -3.0743 H 1 noname 0.0622 38 H15 4.6589 -0.5212 5.4482 H 1 noname 0.0580 39 H16 2.9952 -1.3544 5.7680 H 1 noname 0.0580 40 H17 3.6076 -4.1674 4.1803 H 1 noname 0.0580 41 H18 4.9295 -3.3479 3.1101 H 1 noname 0.0580 42 H19 10.1781 -2.4672 -1.3232 H 1 noname 0.0622 @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 19 22 1 24 20 23 1 25 21 23 1 26 4 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 5 28 1 31 8 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 22 42 1 @SUBSTRUCTURE 1 noname 1