@MOLECULE 50315459 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.8741 -1.1893 -0.7185 O.2 1 noname -0.2792 2 C1 0.5360 0.0094 -0.8247 C.2 1 noname 0.1082 3 C2 -0.5026 0.7749 -0.1634 C.2 1 noname 0.0287 4 C3 1.0528 1.0767 -1.6440 C.2 1 noname 0.0597 5 C4 -1.4164 0.3650 0.8474 C.2 1 noname 0.0574 6 C5 -0.5199 2.0801 -0.6976 C.2 1 noname 0.0608 7 O2 0.4291 2.2624 -1.6226 O.3 1 noname -0.1810 8 C6 2.1692 0.9000 -2.3535 C.2 1 noname 0.0257 9 O3 -1.3860 -0.8782 1.3727 O.3 1 noname -0.2747 10 C7 -2.3684 1.3413 1.2765 C.2 1 noname 0.0003 11 C8 -1.4625 3.0615 -0.2832 C.2 1 noname 0.0030 12 C9 2.9378 1.8813 -2.9594 C.2 1 noname -0.0300 13 C10 -2.3941 2.6603 0.7187 C.2 1 noname 0.0353 14 C11 4.0665 1.6545 -3.7267 C.2 1 noname -0.0182 15 C12 2.9107 3.2681 -2.7186 C.2 1 noname -0.0937 16 O4 -3.3202 3.5424 1.1509 O.3 1 noname -0.2805 17 C13 4.6578 2.9228 -3.9533 C.2 1 noname -0.0893 18 C14 4.6873 0.4439 -4.1488 C.2 1 noname -0.0031 19 N1 3.9434 3.8711 -3.3377 N.3 1 noname -0.0628 20 C15 5.9093 3.0709 -4.6126 C.2 1 noname -0.0312 21 C16 5.9363 0.5858 -4.8160 C.2 1 noname 0.0096 22 C17 4.2214 5.2534 -3.3371 C.3 1 noname -0.0606 23 C18 6.5426 1.8595 -5.0151 C.2 1 noname -0.0155 24 O5 6.5646 -0.5182 -5.2731 O.3 1 noname -0.2765 25 C19 3.5163 5.9159 -4.5224 C.3 1 noname -0.0242 26 C20 7.4237 -1.0264 -4.2631 C.3 1 noname 0.0423 27 C21 3.8179 7.4159 -4.5217 C.3 1 noname -0.0009 28 N2 3.1441 8.0490 -5.6542 N.3 1 noname -0.3092 29 C22 3.4324 9.4823 -5.6536 C.3 1 noname -0.0136 30 C23 3.6249 7.4558 -6.9010 C.3 1 noname -0.0136 31 H1 2.4817 -0.1401 -2.4466 H 1 noname 0.0658 32 H2 -1.3874 -0.8209 2.3310 H 1 noname 0.2182 33 H3 -3.0915 1.0736 2.0469 H 1 noname 0.0677 34 H4 -1.4703 4.0647 -0.7094 H 1 noname 0.0678 35 H5 2.1768 3.8110 -2.1230 H 1 noname 0.0798 36 H6 -3.3299 3.5517 2.1108 H 1 noname 0.2181 37 H7 4.2341 -0.5315 -3.9721 H 1 noname 0.0657 38 H8 6.3541 4.0487 -4.7972 H 1 noname 0.0643 39 H9 3.7760 5.6368 -2.4192 H 1 noname 0.0473 40 H10 5.2971 5.3314 -3.4949 H 1 noname 0.0473 41 H11 7.5222 1.9087 -5.4906 H 1 noname 0.0650 42 H12 3.9662 5.5049 -5.4260 H 1 noname 0.0296 43 H13 2.4451 5.8103 -4.3503 H 1 noname 0.0296 44 H14 7.4053 -2.1160 -4.2848 H 1 noname 0.0535 45 H15 8.4406 -0.6766 -4.4412 H 1 noname 0.0535 46 H16 7.0847 -0.6766 -3.2880 H 1 noname 0.0535 47 H17 3.3650 7.8420 -3.6265 H 1 noname 0.0430 48 H18 4.8861 7.5365 -4.7022 H 1 noname 0.0430 49 H19 3.5040 9.8381 -4.6258 H 1 noname 0.0394 50 H20 4.3766 9.6632 -6.1673 H 1 noname 0.0394 51 H21 2.6316 10.0142 -6.1673 H 1 noname 0.0394 52 H22 3.5943 6.3691 -6.8218 H 1 noname 0.0394 53 H23 2.9890 7.7780 -7.7256 H 1 noname 0.0394 54 H24 4.6498 7.7780 -7.0852 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 17 20 1 22 17 19 1 23 18 21 2 24 19 22 1 25 20 23 2 26 21 24 1 27 21 23 1 28 22 25 1 29 24 26 1 30 25 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 11 34 1 38 15 35 1 39 16 36 1 40 18 37 1 41 20 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 29 49 1 53 29 50 1 54 29 51 1 55 30 52 1 56 30 53 1 57 30 54 1 @SUBSTRUCTURE 1 noname 1