@MOLECULE 72710752 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 1.2407 1.0277 0.6557 O.3 1 noname -0.3590 2 N1 5.5545 1.2778 3.0763 N.3 1 noname -0.3059 3 N2 -8.3988 4.7241 -3.8676 N.2 1 noname -0.2599 4 C1 -1.0429 0.6510 -0.2718 C.3 1 noname -0.0024 5 C2 -2.1260 -0.4122 -0.6794 C.3 1 noname -0.0230 6 C3 0.1836 0.0438 0.4801 C.3 1 noname 0.0942 7 C4 -3.1059 0.5731 -1.4155 C.3 1 noname -0.0295 8 C5 -1.8091 1.8665 0.2898 C.3 1 noname -0.0465 9 C6 -1.4386 -1.4686 -1.6106 C.3 1 noname -0.0433 10 C7 2.2111 0.3418 1.4787 C.3 1 noname 0.0957 11 C8 -0.0635 -0.3527 1.9593 C.3 1 noname -0.0165 12 C9 -3.1174 1.8637 -0.5201 C.3 1 noname -0.0489 13 C10 0.7212 -1.1009 -0.3318 C.2 1 noname -0.0419 14 C11 -0.0716 -2.0275 -1.1280 C.3 1 noname -0.0283 15 C12 1.3088 -0.1912 2.6160 C.3 1 noname -0.0164 16 C13 -2.8134 -1.2323 0.4820 C.3 1 noname -0.0590 17 C14 -4.5330 0.0525 -1.7905 C.3 1 noname -0.0224 18 C15 2.8061 -0.7676 0.6797 C.2 1 noname -0.0463 19 C16 3.2988 1.2650 2.0883 C.3 1 noname -0.0036 20 C17 2.0256 -1.4110 -0.2210 C.2 1 noname -0.0423 21 C18 4.4157 0.4167 2.7710 C.3 1 noname 0.0155 22 C19 4.0293 -1.2802 0.8963 C.2 1 noname -0.0585 23 C20 4.9396 -0.7694 1.9054 C.3 1 noname -0.0185 24 C21 -4.5233 -1.1172 -2.7881 C.3 1 noname -0.0587 25 C22 -5.2776 1.0933 -2.4567 C.2 1 noname -0.0705 26 C23 -6.3999 1.6894 -2.0158 C.2 1 noname -0.0538 27 C24 5.1293 2.3462 3.9792 C.3 1 noname -0.0133 28 C25 6.6050 0.4879 3.7166 C.3 1 noname -0.0133 29 C26 -7.0735 2.7213 -2.6700 C.2 1 noname -0.0323 30 C27 -8.2823 3.1685 -2.0608 C.2 1 noname -0.0167 31 C28 -6.5226 3.2807 -3.8772 C.2 1 noname -0.0211 32 C29 -8.7875 2.5663 -0.8305 C.3 1 noname 0.0096 33 C30 -8.9757 4.2346 -2.7126 C.2 1 noname -0.0084 34 C31 -7.2387 4.3413 -4.4996 C.2 1 noname -0.0118 35 H1 -0.5764 1.0637 -1.1846 H 1 noname 0.0341 36 H2 -2.6270 0.8830 -2.3619 H 1 noname 0.0314 37 H3 -2.0335 1.6994 1.3433 H 1 noname 0.0271 38 H4 -1.2538 2.8008 0.2063 H 1 noname 0.0271 39 H5 -2.1257 -2.2952 -1.7916 H 1 noname 0.0275 40 H6 -1.2213 -0.9371 -2.5371 H 1 noname 0.0275 41 H7 -0.7669 0.3471 2.4104 H 1 noname 0.0300 42 H8 -0.4736 -1.3567 2.0692 H 1 noname 0.0300 43 H9 -3.9668 1.8252 0.1619 H 1 noname 0.0270 44 H10 -3.1961 2.7332 -1.1727 H 1 noname 0.0270 45 H11 -0.2335 -2.9455 -0.5630 H 1 noname 0.0314 46 H12 0.5222 -2.3834 -1.9699 H 1 noname 0.0314 47 H13 1.2464 0.5534 3.4096 H 1 noname 0.0301 48 H14 1.7184 -1.1310 2.9863 H 1 noname 0.0301 49 H15 -3.5374 -1.9274 0.0567 H 1 noname 0.0236 50 H16 -3.3225 -0.5465 1.1591 H 1 noname 0.0236 51 H17 -2.0546 -1.7893 1.0318 H 1 noname 0.0236 52 H18 -5.0963 -0.2319 -0.8989 H 1 noname 0.0346 53 H19 2.8429 1.9260 2.8255 H 1 noname 0.0316 54 H20 3.7609 1.8117 1.2663 H 1 noname 0.0316 55 H21 2.4165 -2.1124 -0.8002 H 1 noname 0.0627 56 H22 4.0297 0.0211 3.7151 H 1 noname 0.0471 57 H23 4.3244 -2.0442 0.3401 H 1 noname 0.0580 58 H24 5.2533 -1.5844 2.5577 H 1 noname 0.0326 59 H25 5.8375 -0.4698 1.3651 H 1 noname 0.0326 60 H26 -5.5479 -1.4230 -2.9995 H 1 noname 0.0236 61 H27 -4.0401 -0.8019 -3.7130 H 1 noname 0.0236 62 H28 -3.9749 -1.9559 -2.3593 H 1 noname 0.0236 63 H29 -4.9258 1.4008 -3.3295 H 1 noname 0.0579 64 H30 -6.7783 1.3703 -1.1584 H 1 noname 0.0625 65 H31 7.4552 1.1308 3.9445 H 1 noname 0.0394 66 H32 6.2210 0.0525 4.6391 H 1 noname 0.0394 67 H33 6.9220 -0.3086 3.0434 H 1 noname 0.0394 68 H34 5.9795 2.9891 4.2072 H 1 noname 0.0394 69 H35 4.3461 2.9351 3.5019 H 1 noname 0.0394 70 H36 4.7453 1.9109 4.9018 H 1 noname 0.0394 71 H37 -5.6503 2.9293 -4.2720 H 1 noname 0.0645 72 H38 -9.7759 2.1439 -1.0119 H 1 noname 0.0280 73 H39 -8.8550 3.3283 -0.0541 H 1 noname 0.0280 74 H40 -8.1089 1.7771 -0.5070 H 1 noname 0.0280 75 H41 -9.8486 4.6131 -2.3449 H 1 noname 0.0842 76 H42 -6.9134 4.7877 -5.3571 H 1 noname 0.0839 @BOND 1 6 1 1 2 1 10 1 3 21 2 1 4 2 27 1 5 2 28 1 6 3 33 2 7 3 34 1 8 4 5 1 9 4 6 1 10 4 8 1 11 4 35 1 12 5 7 1 13 5 9 1 14 5 16 1 15 6 11 1 16 6 13 1 17 7 12 1 18 7 17 1 19 7 36 1 20 8 12 1 21 8 37 1 22 8 38 1 23 9 14 1 24 9 39 1 25 9 40 1 26 10 15 1 27 10 18 1 28 10 19 1 29 11 15 1 30 11 41 1 31 11 42 1 32 12 43 1 33 12 44 1 34 13 14 1 35 13 20 2 36 14 45 1 37 14 46 1 38 15 47 1 39 15 48 1 40 16 49 1 41 16 50 1 42 16 51 1 43 17 24 1 44 17 25 1 45 17 52 1 46 18 20 1 47 18 22 2 48 19 21 1 49 19 53 1 50 19 54 1 51 20 55 1 52 21 23 1 53 21 56 1 54 22 23 1 55 22 57 1 56 23 58 1 57 23 59 1 58 24 60 1 59 24 61 1 60 24 62 1 61 25 26 2 62 25 63 1 63 26 29 1 64 26 64 1 65 27 68 1 66 27 69 1 67 27 70 1 68 28 65 1 69 28 66 1 70 28 67 1 71 29 30 2 72 29 31 1 73 30 32 1 74 30 33 1 75 31 34 2 76 31 71 1 77 32 72 1 78 32 73 1 79 32 74 1 80 33 75 1 81 34 76 1 @SUBSTRUCTURE 1 noname 1