@MOLECULE 70798655 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 5.5497 -0.7975 1.3006 O.3 1 noname -0.3786 2 O2 1.4518 -2.0370 -1.0750 O.2 1 noname -0.2864 3 O3 -6.4806 -4.6225 -0.0788 O.3 1 noname -0.3544 4 N1 3.4903 -1.0704 -0.4231 N.3 1 noname -0.0574 5 N2 -0.1464 0.1042 -0.0311 N.3 1 noname -0.0739 6 N3 0.4983 2.2241 0.1571 N.2 1 noname -0.2179 7 N4 -7.1381 -2.5019 0.0976 N.2 1 noname -0.2007 8 N5 -8.8282 -4.1821 0.0508 N.3 1 noname -0.0643 9 C1 4.1257 -2.3684 -0.0603 C.3 1 noname 0.0298 10 C2 4.3846 0.0532 -0.8200 C.3 1 noname 0.0298 11 C3 4.8678 -2.0844 1.2549 C.3 1 noname 0.0600 12 C4 5.0103 0.3587 0.5551 C.3 1 noname 0.0600 13 C5 2.0233 -1.0404 -0.5823 C.2 1 noname 0.0264 14 C6 1.1985 0.1301 -0.1790 C.2 1 noname -0.0414 15 C7 -0.5568 1.4056 0.1211 C.2 1 noname 0.0220 16 C8 -2.4447 -0.6992 0.0261 C.2 1 noname -0.0213 17 C9 -1.0332 -0.9577 -0.0644 C.2 1 noname -0.0573 18 C10 1.6022 1.4609 -0.0098 C.2 1 noname 0.0483 19 C11 -3.4526 -1.7725 -0.0081 C.2 1 noname -0.0195 20 C12 -1.9179 1.7870 0.2032 C.2 1 noname 0.0119 21 C13 -2.8160 0.6920 0.1465 C.2 1 noname 0.0117 22 C14 -4.8646 -1.4668 0.0733 C.2 1 noname 0.0124 23 C15 -3.0816 -3.1688 -0.1207 C.2 1 noname -0.0248 24 C16 -5.8024 -2.5240 0.0396 C.2 1 noname 0.0443 25 C17 -5.3707 -3.8538 -0.0715 C.2 1 noname 0.0282 26 C18 -4.0104 -4.2442 -0.1561 C.2 1 noname 0.0027 27 C19 -7.5482 -3.7865 0.0247 C.2 1 noname 0.1318 28 H1 3.3516 -3.1159 0.1135 H 1 noname 0.0459 29 H2 4.8764 -2.6266 -0.8072 H 1 noname 0.0459 30 H3 3.7808 0.9020 -1.1411 H 1 noname 0.0459 31 H4 5.1704 -0.2881 -1.4938 H 1 noname 0.0459 32 H5 4.1695 -2.1554 2.0888 H 1 noname 0.0580 33 H6 5.5865 -2.8817 1.4445 H 1 noname 0.0580 34 H7 4.2848 0.8847 1.1756 H 1 noname 0.0580 35 H8 5.8064 1.0912 0.4220 H 1 noname 0.0580 36 H9 -0.6891 -1.9139 -0.1523 H 1 noname 0.0802 37 H10 2.5652 1.7971 -0.0120 H 1 noname 0.0862 38 H11 -2.2226 2.7562 0.2943 H 1 noname 0.0659 39 H12 -3.8123 0.9048 0.1950 H 1 noname 0.0630 40 H13 -5.1794 -0.5000 0.1540 H 1 noname 0.0652 41 H14 -2.0887 -3.3947 -0.1785 H 1 noname 0.0630 42 H15 -3.7213 -5.2191 -0.2359 H 1 noname 0.0651 43 H16 -8.8692 -5.1490 -0.0153 H 1 noname 0.1278 44 H17 -9.3042 -3.7865 -0.6961 H 1 noname 0.1278 @BOND 1 1 11 1 2 1 12 1 3 2 13 2 4 3 25 1 5 3 27 1 6 4 9 1 7 4 10 1 8 4 13 1 9 5 14 1 10 5 15 1 11 5 17 1 12 6 15 2 13 6 18 1 14 7 24 1 15 7 27 2 16 8 27 1 17 8 43 1 18 8 44 1 19 9 11 1 20 9 28 1 21 9 29 1 22 10 12 1 23 10 30 1 24 10 31 1 25 11 32 1 26 11 33 1 27 12 34 1 28 12 35 1 29 13 14 1 30 14 18 2 31 15 20 1 32 16 17 2 33 16 19 1 34 16 21 1 35 17 36 1 36 18 37 1 37 19 22 2 38 19 23 1 39 20 21 2 40 20 38 1 41 21 39 1 42 22 24 1 43 22 40 1 44 23 26 2 45 23 41 1 46 24 25 2 47 25 26 1 48 26 42 1 @SUBSTRUCTURE 1 noname 1