@MOLECULE 71587759 71 72 1 SMALL USER_CHARGES @ATOM 1 O1 2.8853 1.7654 1.0812 O.3 1 noname -0.2026 2 O2 8.4199 4.8257 1.6237 O.3 1 noname -0.3929 3 O3 1.4302 2.7469 -0.2946 O.2 1 noname -0.2518 4 O4 11.7171 2.8349 3.1388 O.3 1 noname -0.3923 5 O5 13.5164 4.2192 -0.2776 O.3 1 noname -0.2182 6 O6 13.1989 4.6268 1.9146 O.2 1 noname -0.2551 7 C1 4.9858 0.6523 1.9472 C.3 1 noname 0.0139 8 C2 5.6560 0.7902 0.4963 C.3 1 noname -0.0259 9 C3 3.8284 1.6877 2.1569 C.3 1 noname 0.0750 10 C4 5.6746 -0.5449 -0.3834 C.3 1 noname -0.0223 11 C5 4.4770 -0.6732 2.3346 C.2 1 noname -0.0614 12 C6 7.0467 1.5223 0.5194 C.3 1 noname -0.0467 13 C7 3.0251 1.5343 3.4825 C.3 1 noname -0.0194 14 C8 3.4321 0.3330 4.3653 C.3 1 noname -0.0231 15 C9 3.7904 -0.8107 3.5138 C.2 1 noname -0.0677 16 C10 4.9035 -1.6452 0.1918 C.2 1 noname -0.0737 17 C11 4.4729 -1.6940 1.4527 C.2 1 noname -0.0648 18 C12 7.1375 2.9333 1.1034 C.3 1 noname -0.0266 19 C13 7.0581 -1.1574 -0.7918 C.3 1 noname -0.0587 20 C14 2.2773 0.0317 5.3617 C.3 1 noname -0.0589 21 C15 8.5718 3.4876 1.1853 C.3 1 noname 0.0566 22 C16 2.1809 2.8894 0.6974 C.2 1 noname 0.1440 23 C17 9.5042 2.7774 2.1872 C.3 1 noname -0.0003 24 C18 2.0812 4.1936 1.4267 C.3 1 noname 0.0505 25 C19 10.8584 3.4889 2.2161 C.3 1 noname 0.0659 26 C20 3.3525 4.9991 1.8010 C.3 1 noname -0.0416 27 C21 1.2047 4.0180 2.6684 C.3 1 noname -0.0505 28 C22 1.2179 5.0886 0.5353 C.3 1 noname -0.0505 29 C23 11.4848 3.4501 0.8208 C.3 1 noname 0.0596 30 C24 4.1198 5.3615 0.5280 C.3 1 noname -0.0644 31 C25 12.7771 4.1290 0.8484 C.2 1 noname 0.1361 32 H1 5.7597 0.8795 2.7065 H 1 noname 0.0382 33 H2 5.0733 1.5133 -0.0885 H 1 noname 0.0316 34 H3 4.3389 2.6230 2.2357 H 1 noname 0.0616 35 H4 5.1764 -0.2779 -1.3214 H 1 noname 0.0346 36 H5 7.4779 1.5150 -0.4817 H 1 noname 0.0271 37 H6 7.7314 0.9032 1.0990 H 1 noname 0.0271 38 H7 1.9602 1.4753 3.2573 H 1 noname 0.0299 39 H8 3.1163 2.4519 4.0638 H 1 noname 0.0299 40 H9 4.3041 0.6234 4.9607 H 1 noname 0.0344 41 H10 3.4580 -1.7098 3.7646 H 1 noname 0.0581 42 H11 4.6644 -2.4460 -0.3557 H 1 noname 0.0578 43 H12 4.0597 -2.5548 1.7102 H 1 noname 0.0622 44 H13 6.5192 3.6108 0.5143 H 1 noname 0.0293 45 H14 6.7127 2.9398 2.1072 H 1 noname 0.0293 46 H15 6.8961 -2.0578 -1.3845 H 1 noname 0.0236 47 H16 7.6229 -1.4098 0.1056 H 1 noname 0.0236 48 H17 7.6176 -0.4306 -1.3808 H 1 noname 0.0236 49 H18 2.5521 -0.8147 5.9911 H 1 noname 0.0236 50 H19 1.3710 -0.2082 4.8056 H 1 noname 0.0236 51 H20 2.0992 0.9067 5.9868 H 1 noname 0.0236 52 H21 9.0367 3.4397 0.2005 H 1 noname 0.0601 53 H22 9.0580 2.8051 3.1813 H 1 noname 0.0319 54 H23 9.6449 1.7409 1.8808 H 1 noname 0.0319 55 H24 10.7178 4.5255 2.5226 H 1 noname 0.0606 56 H25 3.0640 5.9112 2.3235 H 1 noname 0.0274 57 H26 3.9878 4.3949 2.4486 H 1 noname 0.0274 58 H27 7.8758 5.3216 0.9769 H 1 noname 0.2104 59 H28 1.1002 6.0648 1.0057 H 1 noname 0.0241 60 H29 0.2383 4.6300 0.4000 H 1 noname 0.0241 61 H30 1.1322 4.9673 3.1991 H 1 noname 0.0241 62 H31 1.7000 5.2085 -0.4349 H 1 noname 0.0241 63 H32 0.2088 3.6931 2.3671 H 1 noname 0.0241 64 H33 1.6487 3.2685 3.3235 H 1 noname 0.0241 65 H34 10.8257 3.9521 0.1125 H 1 noname 0.0399 66 H35 11.6255 2.4135 0.5144 H 1 noname 0.0399 67 H36 5.0134 5.9277 0.7911 H 1 noname 0.0231 68 H37 3.4845 5.9657 -0.1196 H 1 noname 0.0231 69 H38 4.4083 4.4495 0.0055 H 1 noname 0.0231 70 H39 11.3159 2.8598 4.0326 H 1 noname 0.2104 71 H40 14.4942 4.2515 -0.2205 H 1 noname 0.2213 @BOND 1 9 1 1 2 1 22 1 3 21 2 1 4 2 58 1 5 3 22 2 6 25 4 1 7 4 70 1 8 5 31 1 9 5 71 1 10 6 31 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 17 1 25 12 18 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 20 1 33 14 40 1 34 15 41 1 35 16 17 2 36 16 42 1 37 17 43 1 38 18 21 1 39 18 44 1 40 18 45 1 41 19 46 1 42 19 47 1 43 19 48 1 44 20 49 1 45 20 50 1 46 20 51 1 47 21 23 1 48 21 52 1 49 22 24 1 50 23 25 1 51 23 53 1 52 23 54 1 53 24 26 1 54 24 27 1 55 24 28 1 56 25 29 1 57 25 55 1 58 26 30 1 59 26 56 1 60 26 57 1 61 27 61 1 62 27 63 1 63 27 64 1 64 28 59 1 65 28 60 1 66 28 62 1 67 29 31 1 68 29 65 1 69 29 66 1 70 30 67 1 71 30 68 1 72 30 69 1 @SUBSTRUCTURE 1 noname 1