@MOLECULE 71587656 63 62 1 SMALL USER_CHARGES @ATOM 1 O1 6.9504 -4.3985 0.0319 O.2 1 noname -0.2951 2 O2 4.2682 -6.1642 0.6267 O.3 1 noname -0.3949 3 O3 3.0906 -1.3845 -3.1023 O.3 1 noname -0.3949 4 N1 5.1060 -4.0073 -1.2526 N.3 1 noname -0.0670 5 C1 3.0899 -0.1883 1.0478 C.3 1 noname -0.0533 6 C2 4.5422 -0.6095 1.3216 C.3 1 noname -0.0528 7 C3 2.7907 1.1498 1.7240 C.3 1 noname -0.0530 8 C4 4.6749 -2.1353 1.3056 C.3 1 noname -0.0450 9 C5 1.4329 1.7203 1.3094 C.3 1 noname -0.0498 10 C6 5.9847 -2.4157 0.5623 C.3 1 noname 0.0214 11 C7 1.1942 2.9426 2.2159 C.3 1 noname -0.0350 12 C8 0.8134 6.7670 3.4116 C.3 1 noname -0.0498 13 C9 1.6612 7.2996 4.5631 C.3 1 noname -0.0530 14 C10 5.9948 -3.6341 -0.2510 C.2 1 noname 0.0431 15 C11 0.2251 5.4128 3.8182 C.3 1 noname -0.0350 16 C12 2.0781 8.7304 4.2288 C.3 1 noname -0.0535 17 C13 -0.0305 3.6909 2.0125 C.2 1 noname -0.0885 18 C14 -0.4353 4.7690 2.7044 C.2 1 noname -0.0885 19 C15 4.9085 -5.3839 -1.5738 C.3 1 noname 0.0291 20 C16 4.3396 -3.2229 -2.1773 C.3 1 noname 0.0291 21 C17 2.9344 9.2713 5.3742 C.3 1 noname -0.0561 22 C18 3.8793 -6.1757 -0.7390 C.3 1 noname 0.0564 23 C19 3.7961 -1.8141 -1.9473 C.3 1 noname 0.0564 24 C20 3.3625 10.7057 5.0575 C.3 1 noname -0.0654 25 H1 2.4120 -0.9498 1.4333 H 1 noname 0.0266 26 H2 2.8933 -0.1374 -0.0231 H 1 noname 0.0266 27 H3 4.8541 -0.2278 2.2938 H 1 noname 0.0267 28 H4 5.2208 -0.1535 0.6007 H 1 noname 0.0267 29 H5 2.8167 1.0237 2.8064 H 1 noname 0.0267 30 H6 3.5417 1.8880 1.4429 H 1 noname 0.0267 31 H7 3.8423 -2.5666 0.7499 H 1 noname 0.0271 32 H8 4.6584 -2.5688 2.3055 H 1 noname 0.0271 33 H9 0.6562 0.9771 1.4897 H 1 noname 0.0270 34 H10 1.3942 1.9742 0.2501 H 1 noname 0.0270 35 H11 6.2382 -1.5595 -0.0629 H 1 noname 0.0361 36 H12 6.8080 -2.4549 1.2755 H 1 noname 0.0361 37 H13 1.2657 2.6397 3.2605 H 1 noname 0.0309 38 H14 1.9982 3.6651 2.0755 H 1 noname 0.0309 39 H15 0.0042 7.4666 3.2023 H 1 noname 0.0270 40 H16 1.3922 6.6910 2.4911 H 1 noname 0.0270 41 H17 1.0714 7.2977 5.4797 H 1 noname 0.0266 42 H18 2.5251 6.6631 4.7548 H 1 noname 0.0266 43 H19 -0.4879 5.5555 4.6302 H 1 noname 0.0309 44 H20 1.0820 4.7946 4.0859 H 1 noname 0.0309 45 H21 1.1891 9.3508 4.1155 H 1 noname 0.0266 46 H22 2.6540 8.7726 3.3043 H 1 noname 0.0266 47 H23 -0.6343 3.4000 1.2840 H 1 noname 0.0572 48 H24 -1.3009 5.1653 2.4286 H 1 noname 0.0572 49 H25 3.5627 -3.8436 -2.6237 H 1 noname 0.0459 50 H26 4.9821 -3.1432 -3.0541 H 1 noname 0.0459 51 H27 4.6678 -5.4790 -2.6326 H 1 noname 0.0459 52 H28 5.8537 -5.8657 -1.3236 H 1 noname 0.0459 53 H29 2.3552 9.2604 6.2974 H 1 noname 0.0264 54 H30 3.8193 8.6460 5.4930 H 1 noname 0.0264 55 H31 2.8969 -5.7147 -0.8409 H 1 noname 0.0577 56 H32 3.8366 -7.2048 -1.0959 H 1 noname 0.0577 57 H33 3.1217 -1.8202 -1.0909 H 1 noname 0.0577 58 H34 4.6241 -1.1325 -1.7528 H 1 noname 0.0577 59 H35 3.9729 11.0913 5.8740 H 1 noname 0.0230 60 H36 2.4776 11.3311 4.9387 H 1 noname 0.0230 61 H37 3.9417 10.7166 4.1342 H 1 noname 0.0230 62 H38 3.6149 -6.6668 1.1566 H 1 noname 0.2100 63 H39 2.7419 -0.4806 -2.9547 H 1 noname 0.2100 @BOND 1 1 14 2 2 2 22 1 3 2 62 1 4 3 23 1 5 3 63 1 6 4 14 1 7 4 19 1 8 4 20 1 9 5 6 1 10 5 7 1 11 5 25 1 12 5 26 1 13 6 8 1 14 6 27 1 15 6 28 1 16 7 9 1 17 7 29 1 18 7 30 1 19 8 10 1 20 8 31 1 21 8 32 1 22 9 11 1 23 9 33 1 24 9 34 1 25 10 14 1 26 10 35 1 27 10 36 1 28 11 17 1 29 11 37 1 30 11 38 1 31 12 13 1 32 12 15 1 33 12 39 1 34 12 40 1 35 13 16 1 36 13 41 1 37 13 42 1 38 15 18 1 39 15 43 1 40 15 44 1 41 16 21 1 42 16 45 1 43 16 46 1 44 17 18 2 45 17 47 1 46 18 48 1 47 19 22 1 48 19 51 1 49 19 52 1 50 20 23 1 51 20 49 1 52 20 50 1 53 21 24 1 54 21 53 1 55 21 54 1 56 22 55 1 57 22 56 1 58 23 57 1 59 23 58 1 60 24 59 1 61 24 60 1 62 24 61 1 @SUBSTRUCTURE 1 noname 1