@MOLECULE 86278277 67 72 1 SMALL USER_CHARGES @ATOM 1 O1 0.9572 -0.4164 -1.3929 O.3 1 noname -0.3422 2 O2 -1.0195 -0.1714 -0.1260 O.3 1 noname -0.3200 3 O3 3.4845 -0.2696 0.5606 O.3 1 noname -0.3393 4 O4 -1.5693 1.9164 0.9321 O.3 1 noname -0.3649 5 O5 2.2879 -2.7707 1.1089 O.3 1 noname -0.2069 6 O6 5.7897 -0.4278 0.2988 O.3 1 noname -0.3413 7 O7 4.3235 2.9150 0.0744 O.3 1 noname -0.3849 8 O8 6.3476 3.3103 2.1647 O.3 1 noname -0.3873 9 O9 2.2866 -4.2726 2.7872 O.2 1 noname -0.2584 10 O10 8.4438 1.1243 1.6592 O.3 1 noname -0.3874 11 O11 5.3578 -2.3513 2.3360 O.3 1 noname -0.3934 12 O12 5.4211 -7.8590 1.4535 O.3 1 noname -0.2661 13 O13 6.3622 -7.0931 -1.0032 O.3 1 noname -0.2729 14 C1 1.0290 -0.6950 0.9356 C.3 1 noname 0.0854 15 C2 2.1491 0.3211 0.5207 C.3 1 noname 0.1141 16 C3 0.3625 0.5123 1.6457 C.3 1 noname 0.0315 17 C4 1.4955 0.8218 -0.8654 C.3 1 noname 0.1036 18 C5 1.7624 1.1697 1.7820 C.3 1 noname -0.0112 19 C6 -0.5361 1.0603 0.4684 C.3 1 noname 0.1750 20 C7 0.1729 -0.9805 -0.3181 C.3 1 noname 0.1727 21 C8 0.2721 1.8118 -0.6528 C.3 1 noname 0.0336 22 C9 1.3499 -1.9552 1.7957 C.3 1 noname 0.0706 23 C10 2.3389 1.4953 -1.9597 C.3 1 noname -0.0326 24 C11 4.6687 0.4992 0.2061 C.3 1 noname 0.1872 25 C12 4.8234 1.8900 0.9205 C.3 1 noname 0.1334 26 C13 2.7160 -3.9232 1.6665 C.2 1 noname 0.0865 27 C14 6.2988 2.1956 1.2863 C.3 1 noname 0.1134 28 C15 6.5726 -0.4337 1.5281 C.3 1 noname 0.1124 29 C16 7.0542 1.0014 1.9243 C.3 1 noname 0.1112 30 C17 3.6341 -4.7215 0.9942 C.2 1 noname -0.0076 31 C18 5.7335 -1.0218 2.6643 C.3 1 noname 0.0722 32 C19 4.0749 -5.9082 1.5683 C.2 1 noname 0.0321 33 C20 4.1115 -4.3330 -0.2521 C.2 1 noname -0.0070 34 C21 4.9931 -6.7064 0.8960 C.2 1 noname 0.0417 35 C22 5.0297 -5.1312 -0.9243 C.2 1 noname -0.0055 36 C23 5.4705 -6.3179 -0.3503 C.2 1 noname 0.0470 37 C24 6.5762 -7.6043 2.2393 C.3 1 noname 0.0424 38 H1 -0.1656 0.2991 2.5809 H 1 noname 0.0368 39 H2 1.6980 2.2222 1.5060 H 1 noname 0.0302 40 H3 2.2969 0.8788 2.6864 H 1 noname 0.0302 41 H4 -0.0584 -2.0363 -0.5177 H 1 noname 0.0931 42 H5 -0.3240 1.8537 -1.5643 H 1 noname 0.0352 43 H6 0.6272 2.7768 -0.2910 H 1 noname 0.0352 44 H7 0.4340 -2.5207 1.9675 H 1 noname 0.0582 45 H8 1.7701 -1.6448 2.7523 H 1 noname 0.0582 46 H9 2.7512 2.4292 -1.5776 H 1 noname 0.0261 47 H10 1.7110 1.7030 -2.8261 H 1 noname 0.0261 48 H11 3.1526 0.8314 -2.2515 H 1 noname 0.0261 49 H12 -2.0971 1.4515 1.6146 H 1 noname 0.2136 50 H13 4.6446 0.7168 -0.8692 H 1 noname 0.0951 51 H14 4.2646 1.8640 1.8560 H 1 noname 0.0682 52 H15 6.8287 2.4313 0.3634 H 1 noname 0.0658 53 H16 7.4283 -1.0953 1.3933 H 1 noname 0.0657 54 H17 6.9293 1.0568 3.0057 H 1 noname 0.0657 55 H18 4.4199 3.7825 0.5200 H 1 noname 0.2108 56 H19 4.8387 -0.4159 2.8064 H 1 noname 0.0591 57 H20 6.3191 -1.0263 3.5837 H 1 noname 0.0591 58 H21 7.2801 3.5034 2.3959 H 1 noname 0.2106 59 H22 8.7764 1.9631 2.0416 H 1 noname 0.2106 60 H23 3.7246 -6.1933 2.4828 H 1 noname 0.0659 61 H24 3.7881 -3.4621 -0.6733 H 1 noname 0.0632 62 H25 4.8203 -2.7280 3.0638 H 1 noname 0.2101 63 H26 5.3800 -4.8461 -1.8389 H 1 noname 0.0651 64 H27 6.5920 -6.6762 -1.8598 H 1 noname 0.2183 65 H28 6.9218 -8.5349 2.6895 H 1 noname 0.0535 66 H29 6.3308 -6.8898 3.0251 H 1 noname 0.0535 67 H30 7.3625 -7.1927 1.6066 H 1 noname 0.0535 @BOND 1 1 17 1 2 1 20 1 3 2 19 1 4 2 20 1 5 15 3 1 6 24 3 1 7 4 19 1 8 4 49 1 9 5 22 1 10 5 26 1 11 6 24 1 12 6 28 1 13 25 7 1 14 7 55 1 15 27 8 1 16 8 58 1 17 9 26 2 18 29 10 1 19 10 59 1 20 11 31 1 21 11 62 1 22 12 34 1 23 12 37 1 24 13 36 1 25 13 64 1 26 14 15 1 27 14 16 1 28 14 20 1 29 14 22 1 30 15 17 1 31 15 18 1 32 16 18 1 33 16 19 1 34 16 38 1 35 17 21 1 36 17 23 1 37 18 39 1 38 18 40 1 39 19 21 1 40 20 41 1 41 21 42 1 42 21 43 1 43 22 44 1 44 22 45 1 45 23 46 1 46 23 47 1 47 23 48 1 48 24 25 1 49 24 50 1 50 25 27 1 51 25 51 1 52 26 30 1 53 27 29 1 54 27 52 1 55 28 29 1 56 28 31 1 57 28 53 1 58 29 54 1 59 30 32 2 60 30 33 1 61 31 56 1 62 31 57 1 63 32 34 1 64 32 60 1 65 33 35 2 66 33 61 1 67 34 36 2 68 35 36 1 69 35 63 1 70 37 65 1 71 37 66 1 72 37 67 1 @SUBSTRUCTURE 1 noname 1