@MOLECULE 68210102 77 81 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4654 -1.4224 8.9051 O.2 1 noname -0.2950 2 O2 -4.4982 -3.6296 8.3822 O.2 1 noname -0.2925 3 N1 1.5178 -2.5351 4.5111 N.3 1 noname -0.0623 4 N2 -6.5430 -2.7276 0.9228 N.3 1 noname -0.0978 5 N3 -6.5726 -2.8641 -1.8525 N.3 1 noname -0.3141 6 N4 -4.3222 -2.5066 1.3908 N.2 1 noname -0.2620 7 N5 -2.5180 -2.5806 8.7422 N.3 1 noname -0.0739 8 N6 -5.9756 -4.1461 10.0159 N.3 1 noname 0.0084 9 C1 2.0893 -2.6514 3.2274 C.3 1 noname -0.0537 10 C2 0.2204 -2.4417 4.7905 C.2 1 noname -0.0689 11 C3 0.0304 -2.3350 6.1692 C.2 1 noname -0.0044 12 C4 1.3003 -2.3731 6.7429 C.2 1 noname -0.0257 13 C5 2.1848 -2.4981 5.6815 C.2 1 noname -0.1163 14 C6 3.3940 -3.4451 3.3201 C.3 1 noname -0.0373 15 C7 -1.2412 -2.2113 6.7605 C.2 1 noname 0.0099 16 C8 -0.8926 -2.4512 3.9437 C.2 1 noname -0.0204 17 C9 -2.2273 -2.3530 4.4644 C.2 1 noname -0.0173 18 C10 2.3795 -1.2564 2.6701 C.3 1 noname -0.0462 19 C11 -2.3645 -2.2198 5.8889 C.2 1 noname -0.0046 20 C12 -6.6694 -4.0786 0.4217 C.3 1 noname 0.0171 21 C13 -7.2150 -1.6048 0.2996 C.3 1 noname 0.0171 22 C14 -6.2515 -4.1080 -1.0774 C.3 1 noname 0.0085 23 C15 -7.4032 -1.7754 -1.2413 C.3 1 noname 0.0085 24 C16 -3.4003 -2.3895 3.6102 C.2 1 noname -0.0405 25 C17 1.6302 -2.2974 8.1631 C.3 1 noname 0.0091 26 C18 3.1038 -4.8402 3.8774 C.3 1 noname -0.0636 27 C19 -5.6037 -2.5275 1.8785 C.2 1 noname 0.0258 28 C20 -1.3277 -2.0130 8.2194 C.2 1 noname 0.0179 29 C21 -4.7566 -2.3759 4.1061 C.2 1 noname -0.0312 30 C22 -5.9002 -2.4407 3.2731 C.2 1 noname -0.0303 31 C23 -3.2324 -2.4437 2.1874 C.2 1 noname 0.0064 32 C24 -2.6240 -2.4163 10.1908 C.3 1 noname 0.0333 33 C25 -3.9158 -3.0194 10.5663 C.2 1 noname 0.0437 34 C26 -4.2941 -3.0141 11.9394 C.2 1 noname -0.0088 35 C27 -4.8046 -3.6112 9.5940 C.2 1 noname 0.0427 36 C28 -5.5281 -3.5806 12.3636 C.2 1 noname -0.0408 37 C29 -6.3501 -4.1462 11.3387 C.2 1 noname -0.0849 38 C30 -3.4006 -2.4173 12.9279 C.3 1 noname -0.0392 39 C31 -7.6297 -4.7435 11.7097 C.3 1 noname -0.0293 40 H1 1.3949 -3.1696 2.5661 H 1 noname 0.0506 41 H2 3.1991 -2.5542 5.7740 H 1 noname 0.0794 42 H3 3.8359 -3.5350 2.3277 H 1 noname 0.0282 43 H4 4.0884 -2.9269 3.9814 H 1 noname 0.0282 44 H5 -0.7536 -2.5295 2.9362 H 1 noname 0.0649 45 H6 2.8214 -1.3462 1.6778 H 1 noname 0.0249 46 H7 1.4500 -0.6909 2.6041 H 1 noname 0.0249 47 H8 3.0739 -0.7381 3.3314 H 1 noname 0.0249 48 H9 -3.2988 -2.1283 6.2878 H 1 noname 0.0637 49 H10 -8.1869 -1.4563 0.7701 H 1 noname 0.0448 50 H11 -6.6221 -0.7199 0.5310 H 1 noname 0.0448 51 H12 -7.7047 -4.4060 0.5168 H 1 noname 0.0448 52 H13 -6.0473 -4.7713 0.9886 H 1 noname 0.0448 53 H14 -8.4557 -1.9546 -1.4611 H 1 noname 0.0441 54 H15 -7.1865 -0.8307 -1.7398 H 1 noname 0.0441 55 H16 -6.7094 -4.9685 -1.5654 H 1 noname 0.0441 56 H17 -5.1702 -4.2288 -1.1422 H 1 noname 0.0441 57 H18 2.1583 -3.2028 8.4622 H 1 noname 0.0280 58 H19 0.7132 -2.2028 8.7446 H 1 noname 0.0280 59 H20 2.2655 -1.4301 8.3428 H 1 noname 0.0280 60 H21 4.0333 -5.4056 3.9434 H 1 noname 0.0231 61 H22 2.4094 -5.3584 3.2161 H 1 noname 0.0231 62 H23 2.6620 -4.7503 4.8697 H 1 noname 0.0231 63 H24 -6.9625 -3.1204 -2.7617 H 1 noname 0.1223 64 H25 -4.8991 -2.3161 5.1143 H 1 noname 0.0630 65 H26 -6.8528 -2.4267 3.6374 H 1 noname 0.0656 66 H27 -2.2975 -2.4348 1.7796 H 1 noname 0.0846 67 H28 -3.1864 -3.0274 8.1995 H 1 noname 0.1317 68 H29 -2.6338 -1.3544 10.4363 H 1 noname 0.0485 69 H30 -1.7694 -2.7952 10.7514 H 1 noname 0.0485 70 H31 -5.8109 -3.5833 13.3436 H 1 noname 0.0638 71 H32 -6.5710 -4.5432 9.3612 H 1 noname 0.1371 72 H33 -3.9127 -1.5984 13.4330 H 1 noname 0.0280 73 H34 -3.1124 -3.1720 13.6597 H 1 noname 0.0280 74 H35 -2.5096 -2.0360 12.4290 H 1 noname 0.0280 75 H36 -8.4369 -4.2213 11.1961 H 1 noname 0.0290 76 H37 -7.7707 -4.6601 12.7873 H 1 noname 0.0290 77 H38 -7.6366 -5.7950 11.4226 H 1 noname 0.0290 @BOND 1 1 28 2 2 2 35 2 3 3 9 1 4 3 10 1 5 3 13 1 6 4 20 1 7 4 21 1 8 4 27 1 9 5 22 1 10 5 23 1 11 5 63 1 12 6 27 2 13 6 31 1 14 7 28 1 15 7 32 1 16 7 67 1 17 8 35 1 18 8 37 1 19 8 71 1 20 9 14 1 21 9 18 1 22 9 40 1 23 10 11 1 24 10 16 2 25 11 12 1 26 11 15 2 27 12 13 2 28 12 25 1 29 13 41 1 30 14 26 1 31 14 42 1 32 14 43 1 33 15 19 1 34 15 28 1 35 16 17 1 36 16 44 1 37 17 19 2 38 17 24 1 39 18 45 1 40 18 46 1 41 18 47 1 42 19 48 1 43 20 22 1 44 20 51 1 45 20 52 1 46 21 23 1 47 21 49 1 48 21 50 1 49 22 55 1 50 22 56 1 51 23 53 1 52 23 54 1 53 24 29 1 54 24 31 2 55 25 57 1 56 25 58 1 57 25 59 1 58 26 60 1 59 26 61 1 60 26 62 1 61 27 30 1 62 29 30 2 63 29 64 1 64 30 65 1 65 31 66 1 66 32 33 1 67 32 68 1 68 32 69 1 69 33 34 2 70 33 35 1 71 34 36 1 72 34 38 1 73 36 37 2 74 36 70 1 75 37 39 1 76 38 72 1 77 38 73 1 78 38 74 1 79 39 75 1 80 39 76 1 81 39 77 1 @SUBSTRUCTURE 1 noname 1