@MOLECULE 71588003 69 71 1 SMALL USER_CHARGES @ATOM 1 O1 2.2129 2.2680 0.8691 O.3 1 noname -0.2026 2 O2 2.6692 -2.9309 -0.0217 O.3 1 noname -0.2962 3 O3 7.7661 4.0203 -0.1524 O.3 1 noname -0.2040 4 O4 11.0100 2.0577 -1.3521 O.3 1 noname -0.3923 5 O5 0.7871 3.3297 -0.4611 O.2 1 noname -0.2518 6 O6 8.3027 5.9050 -1.2306 O.2 1 noname -0.2531 7 C1 4.0060 0.6868 1.7239 C.3 1 noname 0.0141 8 C2 4.5666 0.4196 0.2576 C.3 1 noname -0.0233 9 C3 3.2604 2.0586 1.8500 C.3 1 noname 0.0750 10 C4 4.1245 -0.9853 -0.3862 C.3 1 noname 0.0059 11 C5 3.2043 -0.3684 2.3760 C.2 1 noname -0.0462 12 C6 6.0968 0.7423 0.1381 C.3 1 noname -0.0466 13 C7 2.6110 2.3183 3.2476 C.3 1 noname -0.0194 14 C8 2.8277 1.1923 4.2924 C.3 1 noname -0.0231 15 C9 2.7124 -0.1226 3.6184 C.2 1 noname -0.0646 16 C10 3.2452 -1.8112 0.4493 C.2 1 noname -0.0369 17 C11 6.6697 2.0657 0.6897 C.3 1 noname -0.0257 18 C12 2.9023 -1.5187 1.7195 C.2 1 noname -0.0229 19 C13 5.2556 -1.9173 -0.9560 C.3 1 noname -0.0562 20 C14 7.8138 2.5897 -0.1873 C.3 1 noname 0.0698 21 C15 1.8372 1.4956 5.4401 C.3 1 noname -0.0589 22 C16 9.2249 2.1162 0.2519 C.3 1 noname 0.0007 23 C17 1.7379 3.4352 0.3358 C.2 1 noname 0.1440 24 C18 10.3631 2.9295 -0.4392 C.3 1 noname 0.0659 25 C19 2.1529 4.8029 0.6980 C.3 1 noname 0.0505 26 C20 10.0178 4.2501 -1.1923 C.3 1 noname 0.0598 27 C21 8.6641 4.7742 -0.8651 C.2 1 noname 0.1422 28 C22 3.6213 5.2197 0.4965 C.3 1 noname -0.0416 29 C23 1.7319 5.0989 2.1389 C.3 1 noname -0.0505 30 C24 1.3052 5.7403 -0.1644 C.3 1 noname -0.0505 31 C25 3.9903 5.0884 -0.9825 C.3 1 noname -0.0644 32 H1 4.8666 0.7513 2.3925 H 1 noname 0.0382 33 H2 4.1451 1.1841 -0.4068 H 1 noname 0.0317 34 H3 3.9963 2.8272 1.6946 H 1 noname 0.0616 35 H4 3.5321 -0.7487 -1.2812 H 1 noname 0.0373 36 H5 6.4161 0.6111 -0.8958 H 1 noname 0.0271 37 H6 6.6212 -0.0243 0.7086 H 1 noname 0.0271 38 H7 1.5432 2.4988 3.1243 H 1 noname 0.0299 39 H8 2.9891 3.2582 3.6497 H 1 noname 0.0299 40 H9 3.8415 1.3274 4.6822 H 1 noname 0.0344 41 H10 2.1984 -0.8487 4.1071 H 1 noname 0.0581 42 H11 5.8773 2.8126 0.7376 H 1 noname 0.0293 43 H12 7.0037 1.9387 1.7194 H 1 noname 0.0293 44 H13 2.3238 -2.1908 2.1825 H 1 noname 0.0649 45 H14 4.8090 -2.8272 -1.3569 H 1 noname 0.0237 46 H15 5.7912 -1.3955 -1.7490 H 1 noname 0.0237 47 H16 5.9506 -2.1753 -0.1569 H 1 noname 0.0237 48 H17 7.6691 2.3013 -1.2361 H 1 noname 0.0610 49 H18 1.9366 0.7366 6.2160 H 1 noname 0.0236 50 H19 0.8185 1.4877 5.0524 H 1 noname 0.0236 51 H20 2.0581 2.4765 5.8609 H 1 noname 0.0236 52 H21 9.3184 2.2079 1.3340 H 1 noname 0.0320 53 H22 9.3457 1.0518 0.0507 H 1 noname 0.0320 54 H23 11.0816 3.2029 0.3329 H 1 noname 0.0606 55 H24 2.5162 -2.8390 -0.9853 H 1 noname 0.2177 56 H25 10.0939 4.0859 -2.2671 H 1 noname 0.0399 57 H26 10.7696 5.0196 -1.0171 H 1 noname 0.0399 58 H27 3.7520 6.2545 0.8131 H 1 noname 0.0274 59 H28 4.2673 4.5735 1.0909 H 1 noname 0.0274 60 H29 2.0387 6.1100 2.4066 H 1 noname 0.0241 61 H30 0.6488 5.0128 2.2259 H 1 noname 0.0241 62 H31 1.5668 6.7747 0.0583 H 1 noname 0.0241 63 H32 0.2494 5.5778 0.0523 H 1 noname 0.0241 64 H33 1.4956 5.5361 -1.2180 H 1 noname 0.0241 65 H34 2.2083 4.3848 2.8106 H 1 noname 0.0241 66 H35 10.3624 1.7404 -2.0156 H 1 noname 0.2104 67 H36 5.0299 5.3835 -1.1252 H 1 noname 0.0231 68 H37 3.3444 5.7346 -1.5769 H 1 noname 0.0231 69 H38 3.8596 4.0536 -1.2991 H 1 noname 0.0231 @BOND 1 9 1 1 2 1 23 1 3 2 16 1 4 2 55 1 5 3 20 1 6 3 27 1 7 24 4 1 8 4 66 1 9 5 23 2 10 6 27 2 11 7 8 1 12 7 9 1 13 7 11 1 14 7 32 1 15 8 10 1 16 8 12 1 17 8 33 1 18 9 13 1 19 9 34 1 20 10 16 1 21 10 19 1 22 10 35 1 23 11 15 2 24 11 18 1 25 12 17 1 26 12 36 1 27 12 37 1 28 13 14 1 29 13 38 1 30 13 39 1 31 14 15 1 32 14 21 1 33 14 40 1 34 15 41 1 35 16 18 2 36 20 17 1 37 17 42 1 38 17 43 1 39 18 44 1 40 19 45 1 41 19 46 1 42 19 47 1 43 20 22 1 44 20 48 1 45 21 49 1 46 21 50 1 47 21 51 1 48 22 24 1 49 22 52 1 50 22 53 1 51 23 25 1 52 24 26 1 53 24 54 1 54 25 28 1 55 25 29 1 56 25 30 1 57 26 27 1 58 26 56 1 59 26 57 1 60 28 31 1 61 28 58 1 62 28 59 1 63 29 60 1 64 29 61 1 65 29 65 1 66 30 62 1 67 30 63 1 68 30 64 1 69 31 67 1 70 31 68 1 71 31 69 1 @SUBSTRUCTURE 1 noname 1