@MOLECULE 115918 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 1.1046 4.2491 4.7576 O.2 1 noname -0.2518 2 C1 0.0087 3.7083 4.4947 C.2 1 noname 0.0517 3 O2 -0.4315 2.6757 5.2447 O.3 1 noname -0.2003 4 N1 -0.7291 4.1535 3.4686 N.3 1 noname -0.0267 5 C2 0.4995 1.7999 5.8634 C.3 1 noname 0.0549 6 C3 -2.0429 3.5434 3.1133 C.3 1 noname 0.0214 7 C4 -0.2886 5.2899 2.6099 C.3 1 noname 0.0214 8 C5 -0.2553 0.7250 6.6481 C.3 1 noname -0.0409 9 C6 -2.0544 3.1068 1.6130 C.3 1 noname 0.0195 10 C7 -0.2966 4.8786 1.1052 C.3 1 noname 0.0195 11 N2 -1.5832 4.2004 0.6961 N.3 1 noname -0.0639 12 C8 -2.7525 4.9775 0.1591 C.2 1 noname 0.0271 13 O3 -3.8844 4.4477 0.1834 O.2 1 noname -0.2920 14 C9 -2.6216 6.3432 -0.3974 C.2 1 noname 0.0246 15 C10 -2.9088 6.5623 -1.7819 C.2 1 noname 0.0466 16 C11 -2.2534 7.3977 0.4957 C.2 1 noname -0.0019 17 O4 -3.3144 5.5488 -2.5761 O.3 1 noname -0.2683 18 C12 -2.7541 7.8820 -2.2980 C.2 1 noname 0.0106 19 C13 -2.0958 8.7044 -0.0399 C.2 1 noname -0.0298 20 C14 -2.1817 4.9239 -3.1617 C.3 1 noname 0.0423 21 C15 -2.3266 8.9604 -1.4496 C.2 1 noname -0.0054 22 C16 -2.0967 10.2920 -1.9921 C.2 1 noname 0.0476 23 N3 -1.2631 11.0845 -1.2312 N.2 1 noname -0.2225 24 C17 -2.6330 10.8440 -3.2165 C.2 1 noname 0.0404 25 C18 -0.9211 12.3670 -1.5339 C.2 1 noname 0.0454 26 C19 -3.4287 10.2771 -4.1171 C.1 1 noname -0.0101 27 C20 -2.2713 12.1749 -3.5041 C.2 1 noname 0.0369 28 N4 -1.4509 12.8833 -2.6798 N.2 1 noname -0.2311 29 C21 -4.1462 9.7942 -4.9595 C.1 1 noname -0.0269 30 C22 -2.7880 12.8091 -4.7134 C.3 1 noname 0.0467 31 C23 -4.9394 9.2488 -5.8756 C.2 1 noname -0.0258 32 C24 -1.6200 13.2283 -5.6083 C.3 1 noname -0.0597 33 C25 -5.5928 8.0064 -5.6044 C.2 1 noname 0.0129 34 C26 -5.1589 9.8813 -7.1432 C.2 1 noname -0.0243 35 N5 -6.4066 7.4822 -6.5908 N.2 1 noname -0.2633 36 C27 -6.0034 9.3216 -8.1465 C.2 1 noname -0.0315 37 C28 -6.6235 8.0839 -7.8133 C.2 1 noname 0.0173 38 N6 -7.4325 7.4928 -8.7031 N.3 1 noname -0.1209 39 H1 1.0279 1.3117 5.0445 H 1 noname 0.0570 40 H2 1.0484 2.4153 6.5761 H 1 noname 0.0570 41 H3 -2.1216 2.6389 3.7164 H 1 noname 0.0450 42 H4 -2.7788 4.3396 3.2264 H 1 noname 0.0450 43 H5 -1.0428 6.0664 2.7380 H 1 noname 0.0450 44 H6 0.7473 5.4853 2.8873 H 1 noname 0.0450 45 H7 -0.1317 0.9010 7.7166 H 1 noname 0.0254 46 H8 -1.3144 0.7654 6.3933 H 1 noname 0.0254 47 H9 0.1424 -0.2574 6.3933 H 1 noname 0.0254 48 H10 -1.3214 2.3065 1.5107 H 1 noname 0.0449 49 H11 -3.0955 2.9300 1.3428 H 1 noname 0.0449 50 H12 -0.2574 5.8022 0.5277 H 1 noname 0.0449 51 H13 0.4818 4.1255 0.9822 H 1 noname 0.0449 52 H14 -2.0969 7.2102 1.5579 H 1 noname 0.0631 53 H15 -2.9647 8.0684 -3.3511 H 1 noname 0.0657 54 H16 -1.7978 9.5104 0.6307 H 1 noname 0.0629 55 H17 -1.5208 4.5593 -2.3754 H 1 noname 0.0535 56 H18 -2.5073 4.0871 -3.7797 H 1 noname 0.0535 57 H19 -1.6475 5.6456 -3.7797 H 1 noname 0.0535 58 H20 -0.2587 12.9493 -0.8933 H 1 noname 0.1061 59 H21 -3.3468 12.0366 -5.2417 H 1 noname 0.0329 60 H22 -3.2924 13.7174 -4.3835 H 1 noname 0.0329 61 H23 -0.7768 13.5308 -4.9873 H 1 noname 0.0234 62 H24 -1.3249 12.3886 -6.2376 H 1 noname 0.0234 63 H25 -1.9261 14.0640 -6.2376 H 1 noname 0.0234 64 H26 -5.4727 7.4690 -4.6637 H 1 noname 0.0853 65 H27 -4.6622 10.8286 -7.3532 H 1 noname 0.0637 66 H28 -6.1649 9.8092 -9.1079 H 1 noname 0.0656 67 H29 -8.2534 7.9762 -9.0384 H 1 noname 0.1257 68 H30 -7.2213 6.5638 -9.0384 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 15 18 1 19 16 19 2 20 17 20 1 21 18 21 2 22 19 21 1 23 21 22 1 24 22 23 2 25 22 24 1 26 23 25 1 27 24 26 1 28 24 27 2 29 25 28 2 30 26 29 3 31 27 30 1 32 27 28 1 33 29 31 1 34 30 32 1 35 31 33 2 36 31 34 1 37 33 35 1 38 34 36 2 39 35 37 2 40 36 37 1 41 37 38 1 42 5 39 1 43 5 40 1 44 6 41 1 45 6 42 1 46 7 43 1 47 7 44 1 48 8 45 1 49 8 46 1 50 8 47 1 51 9 48 1 52 9 49 1 53 10 50 1 54 10 51 1 55 16 52 1 56 18 53 1 57 19 54 1 58 20 55 1 59 20 56 1 60 20 57 1 61 25 58 1 62 30 59 1 63 30 60 1 64 32 61 1 65 32 62 1 66 32 63 1 67 33 64 1 68 34 65 1 69 36 66 1 70 38 67 1 71 38 68 1 @SUBSTRUCTURE 1 noname 1