@MOLECULE 71463715 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 -7.8293 4.2194 5.2876 O.3 1 noname -0.2703 2 O2 -9.5516 7.1759 1.7991 O.3 1 noname -0.2735 3 O3 -5.2380 5.7006 -0.0525 O.2 1 noname -0.2889 4 O4 -2.1723 3.1594 0.8949 O.3 1 noname -0.2151 5 O5 -3.3300 3.9678 -0.8290 O.2 1 noname -0.2535 6 N1 -10.0023 5.6360 4.0892 N.3 1 noname -0.1074 7 N2 -13.0428 7.0779 4.0687 N.3 1 noname -0.3123 8 N3 -5.4616 3.6065 3.4111 N.3 1 noname 0.0523 9 C1 -12.1200 4.9440 4.8751 C.3 1 noname -0.0114 10 C2 -12.0545 6.4871 5.0009 C.3 1 noname 0.0240 11 C3 -10.9601 4.5927 3.9297 C.3 1 noname 0.0077 12 C4 -10.5779 6.8395 4.6518 C.3 1 noname 0.0190 13 C5 -13.4599 4.3259 4.3583 C.3 1 noname -0.0465 14 C6 -5.2766 2.9221 4.6792 C.3 1 noname -0.0154 15 C7 -14.6853 5.1965 4.7066 C.3 1 noname -0.0403 16 C8 -4.4335 3.5956 5.7817 C.3 1 noname -0.0457 17 C9 -4.0146 2.2195 5.2353 C.3 1 noname -0.0457 18 C10 -14.4550 6.6974 4.3340 C.3 1 noname -0.0045 19 C11 -8.7705 5.5371 3.4823 C.2 1 noname 0.0403 20 C12 -6.5370 4.4715 3.1375 C.2 1 noname 0.0120 21 C13 -7.7234 4.6738 3.9620 C.2 1 noname 0.0106 22 C14 -8.6135 6.2748 2.2777 C.2 1 noname 0.0002 23 C15 -6.4433 5.2024 1.8948 C.2 1 noname -0.0290 24 C16 -4.5308 3.2979 2.4605 C.2 1 noname 0.0001 25 C17 -7.4334 6.1406 1.5305 C.2 1 noname -0.0004 26 C18 -5.3564 5.0085 0.9878 C.2 1 noname 0.0966 27 C19 -4.3974 4.0127 1.2603 C.2 1 noname 0.1016 28 C20 -3.3040 3.7208 0.3978 C.2 1 noname 0.1174 29 C21 -8.5196 3.0559 5.8539 C.3 1 noname 0.0424 30 C22 -10.4949 6.6165 0.8670 C.3 1 noname 0.0424 31 H1 -11.9183 4.5600 5.8769 H 1 noname 0.0332 32 H2 -12.2891 6.8364 6.0164 H 1 noname 0.0481 33 H3 -11.2624 4.6113 2.8772 H 1 noname 0.0438 34 H4 -10.6361 3.5775 4.1431 H 1 noname 0.0438 35 H5 -10.5778 7.6777 3.9491 H 1 noname 0.0451 36 H6 -10.0134 7.1616 5.5348 H 1 noname 0.0451 37 H7 -13.5814 3.3199 4.7727 H 1 noname 0.0271 38 H8 -13.4481 4.2239 3.2676 H 1 noname 0.0271 39 H9 -6.1205 2.3795 5.0453 H 1 noname 0.0352 40 H10 -15.5454 4.8059 4.1482 H 1 noname 0.0279 41 H11 -14.9130 5.0955 5.7766 H 1 noname 0.0279 42 H12 -12.9872 8.0940 4.1601 H 1 noname 0.1225 43 H13 -4.9240 3.6006 6.7586 H 1 noname 0.0273 44 H14 -3.9296 4.5032 5.4132 H 1 noname 0.0273 45 H15 -4.2388 1.3494 5.8634 H 1 noname 0.0273 46 H16 -3.0834 2.2317 4.6794 H 1 noname 0.0273 47 H17 -14.9998 6.9341 3.4184 H 1 noname 0.0428 48 H18 -14.8486 7.3439 5.1226 H 1 noname 0.0428 49 H19 -3.8808 2.5167 2.6107 H 1 noname 0.0635 50 H20 -7.3304 6.7372 0.6939 H 1 noname 0.0658 51 H21 -8.3040 3.1096 6.9154 H 1 noname 0.0535 52 H22 -9.5898 3.0045 5.8051 H 1 noname 0.0535 53 H23 -8.1828 2.0848 5.5270 H 1 noname 0.0535 54 H24 -11.1905 7.3914 0.5449 H 1 noname 0.0535 55 H25 -11.0473 5.8099 1.3491 H 1 noname 0.0535 56 H26 -9.9613 6.2246 0.0011 H 1 noname 0.0535 57 H27 -1.4207 2.9357 0.3066 H 1 noname 0.2216 @BOND 1 1 21 1 2 1 29 1 3 2 22 1 4 2 30 1 5 3 26 2 6 4 28 1 7 4 57 1 8 5 28 2 9 6 11 1 10 6 12 1 11 6 19 1 12 7 10 1 13 7 18 1 14 7 42 1 15 8 14 1 16 8 20 1 17 8 24 1 18 9 10 1 19 9 11 1 20 9 13 1 21 9 31 1 22 10 12 1 23 10 32 1 24 11 33 1 25 11 34 1 26 12 35 1 27 12 36 1 28 13 15 1 29 13 37 1 30 13 38 1 31 14 16 1 32 14 17 1 33 14 39 1 34 15 18 1 35 15 40 1 36 15 41 1 37 16 17 1 38 16 43 1 39 16 44 1 40 17 45 1 41 17 46 1 42 18 47 1 43 18 48 1 44 19 21 1 45 19 22 2 46 20 21 2 47 20 23 1 48 22 25 1 49 23 25 2 50 23 26 1 51 24 27 2 52 24 49 1 53 25 50 1 54 26 27 1 55 27 28 1 56 29 51 1 57 29 52 1 58 29 53 1 59 30 54 1 60 30 55 1 61 30 56 1 @SUBSTRUCTURE 1 noname 1