@MOLECULE 58758927 40 42 1 SMALL USER_CHARGES @ATOM 1 S1 6.2489 1.1969 -1.7680 S.3 1 noname -0.2262 2 O1 2.5436 -1.3367 -0.2082 O.3 1 noname -0.2660 3 N1 4.2625 -3.9641 2.6066 N.3 1 noname -0.3196 4 C1 3.7305 -0.8452 0.4981 C.3 1 noname 0.0913 5 C2 4.4772 -2.0656 1.0838 C.3 1 noname -0.0093 6 C3 4.5941 0.0928 -0.3006 C.2 1 noname -0.0093 7 C4 3.5563 -2.8100 2.0527 C.3 1 noname -0.0023 8 C5 1.5436 -0.3990 -0.3260 C.2 1 noname 0.0122 9 C6 0.6399 -0.0150 0.7220 C.2 1 noname -0.0184 10 C7 -0.3011 1.0774 0.4681 C.2 1 noname -0.0344 11 C8 4.6520 1.4910 0.0160 C.2 1 noname -0.0158 12 C9 5.4218 -0.3137 -1.3763 C.2 1 noname 0.0211 13 C10 1.4448 0.1965 -1.6081 C.2 1 noname -0.0254 14 C11 0.6312 -0.6364 2.0136 C.2 1 noname -0.0366 15 C12 -0.3145 1.7070 -0.8038 C.2 1 noname -0.0586 16 C13 0.5361 1.2491 -1.8358 C.2 1 noname -0.0470 17 C14 5.4824 2.3799 -0.6870 C.2 1 noname 0.0123 18 C15 -1.2106 1.5495 1.4581 C.2 1 noname -0.0456 19 C16 3.3826 -4.6755 3.5324 C.3 1 noname -0.0164 20 C17 -0.2770 -0.1500 2.9958 C.2 1 noname -0.0544 21 C18 -1.1818 0.9175 2.7296 C.2 1 noname -0.0564 22 H1 3.4274 -0.3324 1.4190 H 1 noname 0.0661 23 H2 4.7706 -2.7346 0.2749 H 1 noname 0.0310 24 H3 5.3663 -1.7266 1.6155 H 1 noname 0.0310 25 H4 2.6673 -3.1490 1.5209 H 1 noname 0.0428 26 H5 3.2629 -2.1410 2.8616 H 1 noname 0.0428 27 H6 4.0726 1.8506 0.7745 H 1 noname 0.0635 28 H7 4.5377 -4.5914 1.8482 H 1 noname 0.1218 29 H8 5.5150 -1.2327 -1.8088 H 1 noname 0.0743 30 H9 2.0345 -0.1385 -2.3700 H 1 noname 0.0650 31 H10 1.2617 -1.4100 2.2242 H 1 noname 0.0630 32 H11 -0.9410 2.4938 -0.9740 H 1 noname 0.0629 33 H12 0.4915 1.6859 -2.7565 H 1 noname 0.0623 34 H13 5.6064 3.3888 -0.6029 H 1 noname 0.0739 35 H14 -1.8581 2.3126 1.2610 H 1 noname 0.0629 36 H15 3.9091 -5.5359 3.9455 H 1 noname 0.0391 37 H16 2.4935 -5.0145 3.0007 H 1 noname 0.0391 38 H17 3.0892 -4.0065 4.3414 H 1 noname 0.0391 39 H18 -0.2800 -0.5800 3.9207 H 1 noname 0.0622 40 H19 -1.8177 1.2323 3.4624 H 1 noname 0.0622 @BOND 1 1 12 1 2 1 17 1 3 4 2 1 4 2 8 1 5 3 7 1 6 3 19 1 7 3 28 1 8 4 5 1 9 4 6 1 10 4 22 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 11 1 15 6 12 2 16 7 25 1 17 7 26 1 18 8 9 1 19 8 13 2 20 9 10 1 21 9 14 2 22 10 15 1 23 10 18 2 24 11 17 2 25 11 27 1 26 12 29 1 27 13 16 1 28 13 30 1 29 14 20 1 30 14 31 1 31 15 16 2 32 15 32 1 33 16 33 1 34 17 34 1 35 18 21 1 36 18 35 1 37 19 36 1 38 19 37 1 39 19 38 1 40 20 21 2 41 20 39 1 42 21 40 1 @SUBSTRUCTURE 1 noname 1