@MOLECULE 56843046 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 -6.4460 3.2658 6.6517 O.3 1 noname -0.2441 2 O2 -5.8724 2.3212 8.7774 O.3 1 noname -0.2431 3 O3 -0.5503 3.4152 5.4420 O.2 1 noname -0.2920 4 N1 -3.1408 4.5771 3.2224 N.3 1 noname -0.3102 5 C1 -1.8395 4.2323 3.8015 C.3 1 noname 0.0704 6 C2 -0.9037 5.4392 3.7077 C.3 1 noname -0.0331 7 C3 -1.7495 3.6414 5.1582 C.2 1 noname 0.0999 8 C4 -2.7680 3.3113 6.1191 C.2 1 noname -0.0181 9 C5 -4.1525 3.5258 5.8783 C.2 1 noname 0.0248 10 C6 -5.1187 3.1532 6.8196 C.2 1 noname 0.0437 11 C7 -1.5091 6.6149 4.4773 C.3 1 noname -0.0634 12 C8 -4.7760 2.5992 8.0409 C.2 1 noname 0.0495 13 C9 -2.4216 2.7318 7.3844 C.2 1 noname -0.0157 14 C10 -3.4088 2.3878 8.3508 C.2 1 noname -0.0049 15 C11 -2.9664 4.9508 1.8198 C.3 1 noname -0.0157 16 C12 -6.8856 2.9890 7.9913 C.3 1 noname 0.1587 17 H1 -1.3509 3.5177 3.1392 H 1 noname 0.0550 18 H2 -0.7738 5.7178 2.6620 H 1 noname 0.0284 19 H3 0.0642 5.1828 4.1385 H 1 noname 0.0284 20 H4 -3.5451 5.3624 3.7365 H 1 noname 0.1226 21 H5 -4.5007 3.9477 5.0282 H 1 noname 0.0658 22 H6 -0.8425 7.4747 4.4106 H 1 noname 0.0231 23 H7 -2.4770 6.8713 4.0466 H 1 noname 0.0231 24 H8 -1.6391 6.3362 5.5231 H 1 noname 0.0231 25 H9 -1.4452 2.5408 7.6387 H 1 noname 0.0631 26 H10 -3.1260 1.9877 9.2563 H 1 noname 0.0651 27 H11 -3.9343 5.2072 1.3891 H 1 noname 0.0391 28 H12 -2.5352 4.1132 1.2715 H 1 noname 0.0391 29 H13 -2.2998 5.8106 1.7530 H 1 noname 0.0391 30 H14 -7.7846 2.3734 7.9588 H 1 noname 0.0892 31 H15 -7.0683 3.9524 8.4674 H 1 noname 0.0892 @BOND 1 1 10 1 2 1 16 1 3 2 12 1 4 2 16 1 5 3 7 2 6 4 5 1 7 4 15 1 8 4 20 1 9 5 6 1 10 5 7 1 11 5 17 1 12 6 11 1 13 6 18 1 14 6 19 1 15 7 8 1 16 8 9 2 17 8 13 1 18 9 10 1 19 9 21 1 20 10 12 2 21 11 22 1 22 11 23 1 23 11 24 1 24 12 14 1 25 13 14 2 26 13 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 15 29 1 31 16 30 1 32 16 31 1 @SUBSTRUCTURE 1 noname 1