@MOLECULE 91827147 41 41 1 SMALL USER_CHARGES @ATOM 1 N1 6.1800 -1.9276 -1.2686 N.3 1 noname -0.3169 2 C1 4.7458 -0.1121 -2.0539 C.3 1 noname 0.0134 3 C2 4.9855 -1.1463 -0.9521 C.3 1 noname 0.0077 4 C3 0.0889 2.9342 -0.8197 C.3 1 noname 0.0044 5 C4 -0.5047 2.4452 0.5030 C.3 1 noname -0.0492 6 C5 3.5530 0.6682 -1.7378 C.2 1 noname -0.0640 7 C6 1.2817 2.1539 -1.1358 C.2 1 noname -0.0636 8 C7 -1.7547 3.2629 0.8342 C.3 1 noname -0.0532 9 C8 -2.3483 2.7740 2.1569 C.3 1 noname -0.0561 10 C9 3.6634 1.8341 -0.9891 C.2 1 noname -0.0643 11 C10 2.3069 0.2451 -2.1854 C.2 1 noname -0.0643 12 C11 2.5278 2.5770 -0.6882 C.2 1 noname -0.0656 13 C12 1.1713 0.9880 -1.8844 C.2 1 noname -0.0656 14 C13 3.7765 -2.0790 -0.8562 C.3 1 noname -0.0494 15 C14 -3.5983 3.5917 2.4882 C.3 1 noname -0.0654 16 C15 7.3353 -1.0364 -1.3602 C.3 1 noname -0.0161 17 H1 4.6042 -0.6225 -3.0066 H 1 noname 0.0332 18 H2 5.6071 0.5524 -2.1221 H 1 noname 0.0332 19 H3 5.1271 -0.6360 0.0006 H 1 noname 0.0465 20 H4 -0.6464 2.8123 -1.6151 H 1 noname 0.0316 21 H5 0.3566 3.9871 -0.7306 H 1 noname 0.0316 22 H6 -0.7723 1.3924 0.4139 H 1 noname 0.0270 23 H7 0.2306 2.5672 1.2983 H 1 noname 0.0270 24 H8 -2.4899 3.1410 0.0389 H 1 noname 0.0266 25 H9 -1.4870 4.3158 0.9233 H 1 noname 0.0266 26 H10 -2.6159 1.7211 2.0678 H 1 noname 0.0264 27 H11 -1.6130 2.8959 2.9523 H 1 noname 0.0264 28 H12 4.5778 2.1446 -0.6606 H 1 noname 0.0625 29 H13 2.2258 -0.6105 -2.7347 H 1 noname 0.0625 30 H14 2.6089 3.4326 -0.1388 H 1 noname 0.0625 31 H15 0.2569 0.6775 -2.2129 H 1 noname 0.0625 32 H16 2.8860 -1.4965 -0.6202 H 1 noname 0.0246 33 H17 3.6349 -2.5893 -1.8089 H 1 noname 0.0246 34 H18 3.9473 -2.8158 -0.0713 H 1 noname 0.0246 35 H19 6.3401 -2.6184 -0.5326 H 1 noname 0.1221 36 H20 -4.0211 3.2433 3.4305 H 1 noname 0.0230 37 H21 -4.3335 3.4697 1.6928 H 1 noname 0.0230 38 H22 -3.3306 4.6445 2.5773 H 1 noname 0.0230 39 H23 8.2258 -1.6189 -1.5962 H 1 noname 0.0391 40 H24 7.1645 -0.2996 -2.1451 H 1 noname 0.0391 41 H25 7.4769 -0.5260 -0.4075 H 1 noname 0.0391 @BOND 1 3 1 1 2 1 16 1 3 1 35 1 4 2 3 1 5 2 6 1 6 2 17 1 7 2 18 1 8 3 14 1 9 3 19 1 10 4 5 1 11 4 7 1 12 4 20 1 13 4 21 1 14 5 8 1 15 5 22 1 16 5 23 1 17 6 10 2 18 6 11 1 19 7 12 2 20 7 13 1 21 8 9 1 22 8 24 1 23 8 25 1 24 9 15 1 25 9 26 1 26 9 27 1 27 10 12 1 28 10 28 1 29 11 13 2 30 11 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 14 34 1 36 15 36 1 37 15 37 1 38 15 38 1 39 16 39 1 40 16 40 1 41 16 41 1 @SUBSTRUCTURE 1 noname 1