@MOLECULE 92135812 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 4.8307 4.2089 0.8949 O.3 1 noname -0.3895 2 O2 -0.9458 -4.8940 -1.1811 O.3 1 noname -0.2856 3 C1 3.0138 2.7808 -0.1127 C.3 1 noname -0.0008 4 C2 1.8298 2.0937 0.6724 C.3 1 noname -0.0297 5 C3 1.0149 1.0293 -0.1428 C.3 1 noname -0.0308 6 C4 2.0869 -0.0668 -0.6576 C.3 1 noname -0.0285 7 C5 3.8609 3.2058 1.1462 C.3 1 noname 0.0677 8 C6 3.7743 1.8911 -1.1452 C.3 1 noname -0.0445 9 C7 1.3822 3.1724 1.6919 C.3 1 noname -0.0468 10 C8 2.9660 0.7055 -1.7170 C.3 1 noname -0.0487 11 C9 1.4753 -1.5217 -1.0273 C.3 1 noname -0.0042 12 C10 2.7803 3.7232 2.1602 C.3 1 noname -0.0236 13 C11 -0.0980 0.3674 0.7030 C.3 1 noname -0.0310 14 C12 2.6222 3.9726 -1.0598 C.3 1 noname -0.0566 15 C13 -0.0107 -1.5370 -0.8351 C.2 1 noname -0.0468 16 C14 1.8960 -2.7283 -0.0674 C.3 1 noname -0.0375 17 C15 4.7349 2.1168 1.8477 C.3 1 noname -0.0355 18 C16 -0.7007 -0.7004 -0.0452 C.2 1 noname -0.0662 19 C17 1.9673 -2.0053 -2.4434 C.3 1 noname -0.0553 20 C18 1.0602 -4.0717 -0.1870 C.3 1 noname -0.0053 21 C19 -0.7315 -2.6291 -1.2017 C.2 1 noname -0.0222 22 C20 -0.2256 -3.8328 -0.8688 C.2 1 noname -0.0332 23 C21 -0.5878 -5.3436 -2.4796 C.3 1 noname 0.0529 24 C22 -1.4226 -6.5737 -2.8415 C.3 1 noname -0.0291 25 C23 -1.0368 -7.0581 -4.2406 C.3 1 noname -0.0511 26 C24 -1.8716 -8.2881 -4.6026 C.3 1 noname -0.0535 27 C25 -1.4859 -8.7726 -6.0017 C.3 1 noname -0.0561 28 C26 -2.3207 -10.0026 -6.3636 C.3 1 noname -0.0654 29 H1 2.1843 1.4014 1.4350 H 1 noname 0.0312 30 H2 0.5073 1.5175 -0.9908 H 1 noname 0.0312 31 H3 2.8108 -0.2740 0.1436 H 1 noname 0.0314 32 H4 4.1357 2.5131 -1.9642 H 1 noname 0.0273 33 H5 4.6036 1.4453 -0.5962 H 1 noname 0.0273 34 H6 0.8371 3.9600 1.1718 H 1 noname 0.0271 35 H7 0.7639 2.7867 2.5025 H 1 noname 0.0271 36 H8 2.3302 1.0575 -2.5295 H 1 noname 0.0270 37 H9 3.6943 0.0180 -2.1472 H 1 noname 0.0270 38 H10 2.7637 4.8130 2.1488 H 1 noname 0.0296 39 H11 3.0460 3.3629 3.1540 H 1 noname 0.0296 40 H12 -0.8562 1.1101 0.9512 H 1 noname 0.0313 41 H13 0.4032 -0.0704 1.5663 H 1 noname 0.0313 42 H14 3.5182 4.3622 -1.5430 H 1 noname 0.0237 43 H15 1.9244 3.6193 -1.8189 H 1 noname 0.0237 44 H16 2.1525 4.7629 -0.4741 H 1 noname 0.0237 45 H17 1.8903 -2.3878 0.9681 H 1 noname 0.0280 46 H18 2.9462 -2.9595 -0.2455 H 1 noname 0.0280 47 H19 4.1109 1.2616 2.1071 H 1 noname 0.0260 48 H20 5.1759 2.5329 2.7536 H 1 noname 0.0260 49 H21 5.5278 1.7964 1.1718 H 1 noname 0.0260 50 H22 -1.6801 -0.8259 0.0260 H 1 noname 0.0579 51 H23 1.5397 -2.9839 -2.6619 H 1 noname 0.0239 52 H24 1.6476 -1.2914 -3.2025 H 1 noname 0.0239 53 H25 3.0550 -2.0754 -2.4457 H 1 noname 0.0239 54 H26 5.4657 3.8878 0.2210 H 1 noname 0.2108 55 H27 0.8741 -4.4738 0.8089 H 1 noname 0.0337 56 H28 1.5894 -4.8391 -0.7519 H 1 noname 0.0337 57 H29 -1.5882 -2.5443 -1.6905 H 1 noname 0.0649 58 H30 -0.7762 -4.5508 -3.2034 H 1 noname 0.0571 59 H31 0.4702 -5.6054 -2.4945 H 1 noname 0.0571 60 H32 -2.4806 -6.3119 -2.8266 H 1 noname 0.0290 61 H33 -1.2342 -7.3665 -2.1177 H 1 noname 0.0290 62 H34 -1.2253 -6.2653 -4.9645 H 1 noname 0.0267 63 H35 0.0212 -7.3199 -4.2556 H 1 noname 0.0267 64 H36 -2.9297 -8.0264 -4.5876 H 1 noname 0.0266 65 H37 -1.6832 -9.0810 -3.8787 H 1 noname 0.0266 66 H38 -1.6743 -7.9798 -6.7255 H 1 noname 0.0264 67 H39 -0.4279 -9.0343 -6.0166 H 1 noname 0.0264 68 H40 -2.0459 -10.3478 -7.3604 H 1 noname 0.0230 69 H41 -3.3787 -9.7409 -6.3487 H 1 noname 0.0230 70 H42 -2.1323 -10.7955 -5.6398 H 1 noname 0.0230 @BOND 1 7 1 1 2 1 54 1 3 2 22 1 4 2 23 1 5 3 4 1 6 3 7 1 7 3 8 1 8 3 14 1 9 4 5 1 10 4 9 1 11 4 29 1 12 5 6 1 13 5 13 1 14 5 30 1 15 6 10 1 16 6 11 1 17 6 31 1 18 7 12 1 19 7 17 1 20 8 10 1 21 8 32 1 22 8 33 1 23 9 12 1 24 9 34 1 25 9 35 1 26 10 36 1 27 10 37 1 28 11 15 1 29 11 16 1 30 11 19 1 31 12 38 1 32 12 39 1 33 13 18 1 34 13 40 1 35 13 41 1 36 14 42 1 37 14 43 1 38 14 44 1 39 15 18 2 40 15 21 1 41 16 20 1 42 16 45 1 43 16 46 1 44 17 47 1 45 17 48 1 46 17 49 1 47 18 50 1 48 19 51 1 49 19 52 1 50 19 53 1 51 20 22 1 52 20 55 1 53 20 56 1 54 21 22 2 55 21 57 1 56 23 24 1 57 23 58 1 58 23 59 1 59 24 25 1 60 24 60 1 61 24 61 1 62 25 26 1 63 25 62 1 64 25 63 1 65 26 27 1 66 26 64 1 67 26 65 1 68 27 28 1 69 27 66 1 70 27 67 1 71 28 68 1 72 28 69 1 73 28 70 1 @SUBSTRUCTURE 1 noname 1