@MOLECULE 91864457 63 62 1 SMALL USER_CHARGES @ATOM 1 O1 12.0807 -5.4498 0.3022 O.3 1 noname -0.2186 2 O2 10.1214 -6.4841 -0.1029 O.2 1 noname -0.2555 3 N1 7.7549 -3.2316 0.5373 N.3 1 noname -0.3161 4 C1 3.2746 -1.1553 0.7253 C.3 1 noname -0.0532 5 C2 1.7771 -1.4144 0.5490 C.3 1 noname -0.0533 6 C3 4.0505 -2.4468 0.4589 C.3 1 noname -0.0521 7 C4 1.0012 -0.1229 0.8154 C.3 1 noname -0.0530 8 C5 5.5480 -2.1877 0.6352 C.3 1 noname -0.0406 9 C6 -0.4964 -0.3821 0.6391 C.3 1 noname -0.0498 10 C7 6.3239 -3.4792 0.3688 C.3 1 noname -0.0048 11 C8 -1.2722 0.9094 0.9055 C.3 1 noname -0.0350 12 C9 -2.6719 0.6672 0.7407 C.2 1 noname -0.0870 13 C10 8.4963 -4.4657 0.2827 C.3 1 noname 0.0045 14 C11 -1.2566 5.6996 3.2782 C.3 1 noname -0.0498 15 C12 -0.3141 6.6583 2.5478 C.3 1 noname -0.0532 16 C13 -2.4736 5.4107 2.3971 C.3 1 noname -0.0350 17 C14 -3.5437 1.6548 0.9237 C.2 1 noname -0.0859 18 C15 9.9939 -4.2066 0.4591 C.3 1 noname 0.0460 19 C16 0.9029 6.9472 3.4289 C.3 1 noname -0.0561 20 C17 -3.0815 2.9588 1.2853 C.3 1 noname -0.0169 21 C18 -3.3544 4.5147 3.0798 C.2 1 noname -0.0870 22 C19 -3.6474 3.3332 2.5440 C.2 1 noname -0.0859 23 C20 1.8454 7.9058 2.6985 C.3 1 noname -0.0654 24 C21 10.7342 -5.4390 0.2048 C.2 1 noname 0.1354 25 H1 3.5957 -0.3870 0.0220 H 1 noname 0.0266 26 H2 3.4677 -0.8190 1.7440 H 1 noname 0.0266 27 H3 1.5840 -1.7507 -0.4697 H 1 noname 0.0266 28 H4 1.4560 -2.1828 1.2523 H 1 noname 0.0266 29 H5 3.8574 -2.7831 -0.5598 H 1 noname 0.0267 30 H6 3.7294 -3.2152 1.1622 H 1 noname 0.0267 31 H7 1.3222 0.6454 0.1121 H 1 noname 0.0267 32 H8 1.1943 0.2134 1.8341 H 1 noname 0.0267 33 H9 5.8691 -1.4193 -0.0681 H 1 noname 0.0279 34 H10 5.7411 -1.8514 1.6539 H 1 noname 0.0279 35 H11 -0.6895 -0.7184 -0.3796 H 1 noname 0.0270 36 H12 -0.8174 -1.1504 1.3424 H 1 noname 0.0270 37 H13 6.1308 -3.8155 -0.6499 H 1 noname 0.0427 38 H14 6.0029 -4.2476 1.0721 H 1 noname 0.0427 39 H15 -0.9512 1.6778 0.2022 H 1 noname 0.0309 40 H16 -1.0792 1.2457 1.9242 H 1 noname 0.0309 41 H17 8.0559 -2.5112 -0.1221 H 1 noname 0.1222 42 H18 -2.9920 -0.2355 0.4904 H 1 noname 0.0572 43 H19 8.1753 -5.2341 0.9860 H 1 noname 0.0433 44 H20 8.3032 -4.8020 -0.7359 H 1 noname 0.0433 45 H21 -1.5845 6.1543 4.2130 H 1 noname 0.0270 46 H22 -0.7330 4.7677 3.4916 H 1 noname 0.0270 47 H23 -0.8376 7.5902 2.3344 H 1 noname 0.0266 48 H24 0.0139 6.2036 1.6130 H 1 noname 0.0266 49 H25 -2.9971 6.3427 2.1838 H 1 noname 0.0309 50 H26 -2.1456 4.9560 1.4624 H 1 noname 0.0309 51 H27 -4.5128 1.4872 0.8096 H 1 noname 0.0575 52 H28 10.1869 -3.8703 1.4777 H 1 noname 0.0385 53 H29 10.3149 -3.4382 -0.2442 H 1 noname 0.0385 54 H30 0.5750 7.4019 4.3637 H 1 noname 0.0264 55 H31 1.4264 6.0152 3.6423 H 1 noname 0.0264 56 H32 -3.3848 3.6762 0.5228 H 1 noname 0.0353 57 H33 -1.9943 2.9501 1.3638 H 1 noname 0.0353 58 H34 -3.7462 4.7739 3.9513 H 1 noname 0.0572 59 H35 -4.2572 2.7129 3.0167 H 1 noname 0.0575 60 H36 2.7124 8.1116 3.3262 H 1 noname 0.0230 61 H37 1.3219 8.8378 2.4851 H 1 noname 0.0230 62 H38 2.1733 7.4511 1.7637 H 1 noname 0.0230 63 H39 12.5460 -6.2698 0.5697 H 1 noname 0.2213 @BOND 1 1 24 1 2 1 63 1 3 2 24 2 4 3 10 1 5 3 13 1 6 3 41 1 7 4 5 1 8 4 6 1 9 4 25 1 10 4 26 1 11 5 7 1 12 5 27 1 13 5 28 1 14 6 8 1 15 6 29 1 16 6 30 1 17 7 9 1 18 7 31 1 19 7 32 1 20 8 10 1 21 8 33 1 22 8 34 1 23 9 11 1 24 9 35 1 25 9 36 1 26 10 37 1 27 10 38 1 28 11 12 1 29 11 39 1 30 11 40 1 31 12 17 2 32 12 42 1 33 13 18 1 34 13 43 1 35 13 44 1 36 14 15 1 37 14 16 1 38 14 45 1 39 14 46 1 40 15 19 1 41 15 47 1 42 15 48 1 43 16 21 1 44 16 49 1 45 16 50 1 46 17 20 1 47 17 51 1 48 18 24 1 49 18 52 1 50 18 53 1 51 19 23 1 52 19 54 1 53 19 55 1 54 20 22 1 55 20 56 1 56 20 57 1 57 21 22 2 58 21 58 1 59 22 59 1 60 23 60 1 61 23 61 1 62 23 62 1 @SUBSTRUCTURE 1 noname 1