@MOLECULE 122456 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 -4.4253 -3.4870 -3.3369 O.2 1 noname -0.2306 2 C1 -3.6702 -3.1713 -4.2818 C.2 1 noname 0.1343 3 O2 -2.8548 -3.9873 -5.1061 O.3 1 noname -0.1857 4 N1 -3.3827 -1.8774 -4.8404 N.3 1 noname -0.1001 5 C2 -2.9656 -3.4375 -6.4250 C.3 1 noname 0.0746 6 C3 -2.9275 -0.7447 -4.1558 C.2 1 noname -0.0001 7 C4 -3.4616 -2.0098 -6.2494 C.3 1 noname 0.0526 8 C5 -3.3312 -0.6319 -2.8057 C.2 1 noname -0.0468 9 C6 -2.0799 0.3020 -4.6742 C.2 1 noname 0.0266 10 C7 -4.9035 -1.8226 -6.8126 C.3 1 noname -0.0089 11 N2 -2.8797 0.4037 -2.0286 N.3 1 noname -0.1004 12 C8 -1.6191 1.4028 -3.8849 C.2 1 noname 0.0132 13 C9 -5.4894 -0.5469 -6.3823 C.2 1 noname -0.0542 14 C10 -2.0701 1.3723 -2.5378 C.2 1 noname 0.0027 15 C11 -3.1091 0.6571 -0.7216 C.2 1 noname -0.0683 16 C12 -6.6124 -0.5333 -5.4796 C.2 1 noname -0.0568 17 C13 -4.8933 0.6681 -6.8726 C.2 1 noname -0.0568 18 N3 -1.7878 2.2653 -1.5750 N.2 1 noname -0.2264 19 C14 -3.8958 -0.1226 0.2180 C.2 1 noname -0.0043 20 C15 -2.4080 1.8561 -0.4555 C.2 1 noname 0.0232 21 C16 -7.1515 0.7265 -5.0744 C.2 1 noname -0.0604 22 C17 -5.4099 1.9244 -6.4516 C.2 1 noname -0.0604 23 C18 -4.0608 0.2686 1.5808 C.2 1 noname 0.0080 24 C19 -4.5639 -1.3443 -0.1651 C.2 1 noname 0.0147 25 C20 -6.5333 1.9184 -5.5707 C.2 1 noname -0.0616 26 N4 -4.8237 -0.5212 2.4064 N.2 1 noname -0.2137 27 C21 -5.3550 -2.1715 0.6709 C.2 1 noname 0.0649 28 C22 -5.4474 -1.6837 1.9936 C.2 1 noname 0.0818 29 O3 -5.9557 -3.3042 0.2484 O.3 1 noname -0.2581 30 O4 -6.1749 -2.3817 2.8914 O.3 1 noname -0.2341 31 C23 -7.2555 -2.9987 -0.2350 C.3 1 noname 0.0425 32 C24 -5.3413 -3.3297 3.5416 C.3 1 noname 0.0441 33 H1 -1.9551 -3.4033 -6.8321 H 1 noname 0.0590 34 H2 -3.7397 -4.0106 -6.9353 H 1 noname 0.0590 35 H3 -2.8552 -1.2348 -6.7181 H 1 noname 0.0505 36 H4 -4.0054 -1.3595 -2.3540 H 1 noname 0.0813 37 H5 -1.7711 0.2589 -5.7186 H 1 noname 0.0641 38 H6 -4.8229 -1.7493 -7.8972 H 1 noname 0.0333 39 H7 -5.5314 -2.5921 -6.3636 H 1 noname 0.0333 40 H8 -0.9804 2.1950 -4.2756 H 1 noname 0.0660 41 H9 -7.0473 -1.4615 -5.1090 H 1 noname 0.0625 42 H10 -4.0505 0.6370 -7.5631 H 1 noname 0.0625 43 H11 -2.3529 2.3951 0.4903 H 1 noname 0.0860 44 H12 -8.0105 0.7769 -4.4052 H 1 noname 0.0622 45 H13 -4.9611 2.8576 -6.7917 H 1 noname 0.0622 46 H14 -3.6046 1.1697 1.9908 H 1 noname 0.0847 47 H15 -4.4599 -1.6784 -1.1974 H 1 noname 0.0659 48 H16 -6.9427 2.8793 -5.2590 H 1 noname 0.0622 49 H17 -7.9286 -2.8404 0.6076 H 1 noname 0.0535 50 H18 -7.2142 -2.0941 -0.8418 H 1 noname 0.0535 51 H19 -7.6215 -3.8269 -0.8418 H 1 noname 0.0535 52 H20 -5.4387 -3.2189 4.6215 H 1 noname 0.0535 53 H21 -5.6409 -4.3367 3.2511 H 1 noname 0.0535 54 H22 -4.3043 -3.1612 3.2511 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 7 4 1 7 5 7 1 8 6 8 2 9 6 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 10 13 1 14 11 14 1 15 11 15 1 16 12 14 1 17 13 16 2 18 13 17 1 19 14 18 2 20 15 19 1 21 15 20 2 22 16 21 1 23 17 22 2 24 18 20 1 25 19 23 2 26 19 24 1 27 21 25 2 28 22 25 1 29 23 26 1 30 24 27 2 31 26 28 2 32 27 29 1 33 27 28 1 34 28 30 1 35 29 31 1 36 30 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 12 40 1 45 16 41 1 46 17 42 1 47 20 43 1 48 21 44 1 49 22 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 31 49 1 54 31 50 1 55 31 51 1 56 32 52 1 57 32 53 1 58 32 54 1 @SUBSTRUCTURE 1 noname 1