@MOLECULE 76957789 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 5.2834 -1.2035 -1.3636 O.3 1 noname -0.2742 2 O2 9.8261 -7.7389 -4.5293 O.2 1 noname -0.2984 3 N1 2.2933 -1.1882 0.7091 N.3 1 noname -0.1001 4 N2 0.5528 0.1756 -0.1379 N.2 1 noname -0.2672 5 N3 11.0403 -6.9041 -2.8376 N.3 1 noname -0.0909 6 C1 3.2361 -0.6779 -0.2069 C.3 1 noname 0.0282 7 C2 9.2945 -5.0016 -2.2197 C.3 1 noname -0.0196 8 C3 8.2469 -4.0096 -1.9961 C.2 1 noname -0.0655 9 C4 4.3339 -1.7174 -0.4412 C.3 1 noname 0.0665 10 C5 6.2521 -2.1207 -1.5704 C.2 1 noname 0.0000 11 C6 8.9004 -5.9046 -3.3902 C.3 1 noname 0.0250 12 C7 8.2965 -2.7861 -2.6539 C.2 1 noname -0.0473 13 C8 7.1999 -4.2887 -1.1254 C.2 1 noname -0.0473 14 C9 1.3318 -0.2777 0.9143 C.2 1 noname 0.0238 15 C10 7.2991 -1.8417 -2.4410 C.2 1 noname -0.0292 16 C11 6.2025 -3.3442 -0.9126 C.2 1 noname -0.0292 17 C12 1.7212 -2.3665 0.1872 C.3 1 noname -0.0069 18 C13 1.0893 0.2465 2.2285 C.2 1 noname -0.0355 19 C14 9.9481 -6.8966 -3.6138 C.2 1 noname 0.0326 20 C15 0.0479 1.2159 2.3791 C.2 1 noname -0.0461 21 C16 -0.4609 1.1125 -0.0200 C.2 1 noname -0.0084 22 C17 -0.7417 1.6664 1.2743 C.2 1 noname -0.0606 23 H1 2.7404 -0.4537 -1.1514 H 1 noname 0.0459 24 H2 3.6784 0.2331 0.1965 H 1 noname 0.0459 25 H3 9.4207 -5.6057 -1.3212 H 1 noname 0.0321 26 H4 10.2314 -4.4948 -2.4512 H 1 noname 0.0321 27 H5 3.8917 -2.6283 -0.8446 H 1 noname 0.0585 28 H6 4.8296 -1.9416 0.5034 H 1 noname 0.0585 29 H7 7.9636 -6.4114 -3.1587 H 1 noname 0.0364 30 H8 8.7743 -5.3005 -4.2887 H 1 noname 0.0364 31 H9 9.0648 -2.5813 -3.2928 H 1 noname 0.0626 32 H10 7.1635 -5.1865 -0.6427 H 1 noname 0.0626 33 H11 7.3354 -0.9438 -2.9237 H 1 noname 0.0650 34 H12 5.4342 -3.5490 -0.2737 H 1 noname 0.0650 35 H13 0.9924 -2.7610 0.8953 H 1 noname 0.0398 36 H14 1.2256 -2.1423 -0.7574 H 1 noname 0.0398 37 H15 2.5034 -3.1071 0.0203 H 1 noname 0.0398 38 H16 1.6414 -0.0620 3.0288 H 1 noname 0.0656 39 H17 -0.1380 1.5990 3.3059 H 1 noname 0.0624 40 H18 -0.9976 1.4032 -0.8372 H 1 noname 0.0839 41 H19 -1.4800 2.3586 1.4021 H 1 noname 0.0638 42 H20 11.1349 -6.2505 -2.1271 H 1 noname 0.1271 43 H21 11.7363 -7.5632 -2.9861 H 1 noname 0.1271 @BOND 1 1 9 1 2 1 10 1 3 2 19 2 4 3 6 1 5 3 14 1 6 3 17 1 7 4 14 1 8 4 21 2 9 5 19 1 10 5 42 1 11 5 43 1 12 6 9 1 13 6 23 1 14 6 24 1 15 7 8 1 16 7 11 1 17 7 25 1 18 7 26 1 19 8 12 2 20 8 13 1 21 9 27 1 22 9 28 1 23 10 15 2 24 10 16 1 25 11 19 1 26 11 29 1 27 11 30 1 28 12 15 1 29 12 31 1 30 13 16 2 31 13 32 1 32 14 18 2 33 15 33 1 34 16 34 1 35 17 35 1 36 17 36 1 37 17 37 1 38 18 20 1 39 18 38 1 40 20 22 2 41 20 39 1 42 21 22 1 43 21 40 1 44 22 41 1 @SUBSTRUCTURE 1 noname 1