@MOLECULE 91827205 41 41 1 SMALL USER_CHARGES @ATOM 1 N1 6.5571 -1.0239 -1.0567 N.3 1 noname -0.3169 2 C1 4.4215 -0.8894 -2.2361 C.3 1 noname 0.0134 3 C2 5.1201 -0.8238 -0.8765 C.3 1 noname 0.0077 4 C3 -1.1809 -0.1092 -1.5332 C.3 1 noname 0.0044 5 C4 -1.4849 0.0960 -0.0478 C.3 1 noname -0.0492 6 C5 2.9865 -0.6895 -2.0561 C.2 1 noname -0.0640 7 C6 0.2541 -0.3090 -1.7133 C.2 1 noname -0.0636 8 C7 -2.9887 0.3054 0.1408 C.3 1 noname -0.0532 9 C8 -3.2927 0.5105 1.6262 C.3 1 noname -0.0561 10 C9 2.4519 0.5927 -2.1039 C.2 1 noname -0.0643 11 C10 2.1548 -1.7815 -1.8368 C.2 1 noname -0.0643 12 C11 1.0857 0.7829 -1.9325 C.2 1 noname -0.0656 13 C12 0.7886 -1.5912 -1.6654 C.2 1 noname -0.0656 14 C13 4.8716 0.5456 -0.2409 C.3 1 noname -0.0494 15 C14 -4.7965 0.7199 1.8149 C.3 1 noname -0.0654 16 C15 6.7945 -2.3325 -1.6641 C.3 1 noname -0.0161 17 H1 4.5985 -1.8649 -2.6889 H 1 noname 0.0332 18 H2 4.8182 -0.1097 -2.8863 H 1 noname 0.0332 19 H3 4.7234 -1.6035 -0.2262 H 1 noname 0.0465 20 H4 -1.7182 -0.9853 -1.8964 H 1 noname 0.0316 21 H5 -1.4985 0.7700 -2.0939 H 1 noname 0.0316 22 H6 -1.1673 -0.7832 0.5128 H 1 noname 0.0270 23 H7 -0.9477 0.9721 0.3154 H 1 noname 0.0270 24 H8 -3.5259 -0.5707 -0.2223 H 1 noname 0.0266 25 H9 -3.3063 1.1845 -0.4198 H 1 noname 0.0266 26 H10 -2.9751 -0.3686 2.1869 H 1 noname 0.0264 27 H11 -2.7554 1.3866 1.9894 H 1 noname 0.0264 28 H12 3.0622 1.3940 -2.2648 H 1 noname 0.0625 29 H13 2.5471 -2.7224 -1.8017 H 1 noname 0.0625 30 H14 0.6935 1.7238 -1.9676 H 1 noname 0.0625 31 H15 0.1783 -2.3925 -1.5045 H 1 noname 0.0625 32 H16 3.8003 0.6948 -0.1065 H 1 noname 0.0246 33 H17 5.2683 1.3253 -0.8912 H 1 noname 0.0246 34 H18 5.3693 0.5922 0.7277 H 1 noname 0.0246 35 H19 7.0237 -0.9802 -0.1486 H 1 noname 0.1221 36 H20 -5.0130 0.8661 2.8731 H 1 noname 0.0230 37 H21 -5.3337 -0.1562 1.4517 H 1 noname 0.0230 38 H22 -5.1140 1.5991 1.2543 H 1 noname 0.0230 39 H23 7.8658 -2.4817 -1.7985 H 1 noname 0.0391 40 H24 6.2968 -2.3792 -2.6327 H 1 noname 0.0391 41 H25 6.3978 -3.1122 -1.0138 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