@MOLECULE 50315089 81 86 1 SMALL USER_CHARGES @ATOM 1 O1 0.1506 6.2701 0.8454 O.2 1 noname -0.2543 2 C1 -0.1476 6.3785 2.0545 C.2 1 noname 0.1206 3 N1 0.0512 7.6111 2.6541 N.3 1 noname -0.1244 4 N2 -0.6548 5.2491 2.6963 N.3 1 noname -0.1234 5 C2 0.6707 8.5822 1.9658 C.2 1 noname -0.0218 6 C3 -0.6268 4.0757 2.0132 C.2 1 noname -0.0027 7 C4 0.7639 9.7514 2.7409 C.2 1 noname 0.0190 8 C5 1.2300 8.5211 0.6218 C.2 1 noname -0.0182 9 C6 0.3965 3.6922 1.0589 C.2 1 noname -0.0217 10 C7 -1.7497 3.2627 2.3219 C.2 1 noname -0.0217 11 N3 1.3748 10.8029 2.1562 N.2 1 noname -0.2577 12 C8 1.8546 9.6122 0.0217 C.2 1 noname -0.0260 13 C9 0.2683 2.4596 0.3844 C.2 1 noname -0.0112 14 C10 -1.8667 2.0314 1.6463 C.2 1 noname -0.0112 15 C11 1.8891 10.7593 0.8700 C.2 1 noname 0.0251 16 C12 -0.8604 1.6374 0.6864 C.2 1 noname -0.0178 17 N4 2.3124 11.9354 0.4110 N.3 1 noname -0.0984 18 C13 -0.9813 0.3811 0.0350 C.2 1 noname 0.0824 19 C14 3.6979 12.3020 0.5656 C.3 1 noname 0.0173 20 C15 1.2865 12.8832 0.0893 C.3 1 noname 0.0173 21 N5 -2.0132 -0.4150 0.3751 N.2 1 noname -0.2153 22 N6 -0.1292 -0.0903 -0.9236 N.2 1 noname -0.2366 23 C16 3.9052 13.8265 0.9639 C.3 1 noname 0.0112 24 C17 1.2941 14.0229 1.1207 C.3 1 noname 0.0112 25 C18 -2.2446 -1.6292 -0.1616 C.2 1 noname 0.0994 26 C19 -0.3049 -1.3144 -1.4889 C.2 1 noname 0.0719 27 N7 2.6771 14.4908 1.5294 N.3 1 noname -0.3037 28 N8 -1.3564 -2.0828 -1.0788 N.2 1 noname -0.2231 29 N9 -3.3644 -2.2996 0.2269 N.3 1 noname -0.0525 30 C20 0.6083 -1.7470 -2.5680 C.3 1 noname 0.0868 31 C21 2.7766 15.9376 1.3442 C.3 1 noname -0.0132 32 C22 -3.2344 -3.6571 0.7345 C.3 1 noname 0.0380 33 C23 -4.6140 -1.5498 0.2941 C.3 1 noname 0.0299 34 C24 1.9337 -2.3211 -1.9601 C.3 1 noname -0.0195 35 C25 -0.1290 -2.6000 -3.6597 C.3 1 noname -0.0195 36 C26 -4.1224 -3.8643 2.0042 C.3 1 noname 0.0625 37 C27 -3.5802 -4.7234 -0.3174 C.3 1 noname -0.0468 38 C28 -5.1656 -1.6295 1.7514 C.3 1 noname 0.0600 39 C29 2.4511 -3.5866 -2.7041 C.3 1 noname 0.0474 40 C30 0.0564 -4.1211 -3.3883 C.3 1 noname 0.0474 41 O2 -4.4555 -2.5798 2.6071 O.3 1 noname -0.3783 42 O3 1.4177 -4.5544 -3.0688 O.3 1 noname -0.3812 43 H1 -0.2568 7.8024 3.5968 H 1 noname 0.1385 44 H2 -1.0330 5.2802 3.6323 H 1 noname 0.1385 45 H3 0.3774 9.8393 3.7562 H 1 noname 0.0857 46 H4 1.1783 7.6064 0.0314 H 1 noname 0.0641 47 H5 1.2574 4.3272 0.8498 H 1 noname 0.0639 48 H6 -2.4965 3.5733 3.0526 H 1 noname 0.0639 49 H7 2.2655 9.5731 -0.9871 H 1 noname 0.0656 50 H8 1.0167 2.1525 -0.3462 H 1 noname 0.0630 51 H9 -2.7233 1.3931 1.8630 H 1 noname 0.0630 52 H10 4.0422 11.6907 1.3998 H 1 noname 0.0448 53 H11 4.1226 12.1573 -0.4278 H 1 noname 0.0448 54 H12 1.5693 13.3025 -0.8763 H 1 noname 0.0448 55 H13 0.3462 12.3420 0.1941 H 1 noname 0.0448 56 H14 4.6288 13.8431 1.7789 H 1 noname 0.0443 57 H15 4.1119 14.3676 0.0405 H 1 noname 0.0443 58 H16 0.8329 14.8778 0.6262 H 1 noname 0.0443 59 H17 0.8479 13.6110 2.0259 H 1 noname 0.0443 60 H18 0.9027 -0.8465 -3.1070 H 1 noname 0.0386 61 H19 2.8102 16.4270 2.3175 H 1 noname 0.0394 62 H20 3.6847 16.1712 0.7885 H 1 noname 0.0394 63 H21 1.9089 16.2933 0.7885 H 1 noname 0.0394 64 H22 -2.1701 -3.7227 0.9606 H 1 noname 0.0493 65 H23 -4.3493 -0.5126 0.0890 H 1 noname 0.0459 66 H24 -5.3104 -2.0742 -0.3602 H 1 noname 0.0459 67 H25 2.6934 -1.5545 -2.1127 H 1 noname 0.0297 68 H26 1.6861 -2.6496 -0.9507 H 1 noname 0.0297 69 H27 -1.1940 -2.3960 -3.5491 H 1 noname 0.0297 70 H28 0.3698 -2.3941 -4.6068 H 1 noname 0.0297 71 H29 -5.0739 -4.2857 1.6800 H 1 noname 0.0582 72 H30 -3.5214 -4.3851 2.7496 H 1 noname 0.0582 73 H31 -3.8790 -5.6444 0.1834 H 1 noname 0.0247 74 H32 -4.4001 -4.3664 -0.9407 H 1 noname 0.0247 75 H33 -2.7070 -4.9156 -0.9407 H 1 noname 0.0247 76 H34 -4.9867 -0.6587 2.2136 H 1 noname 0.0580 77 H35 -6.1797 -2.0240 1.6873 H 1 noname 0.0580 78 H36 2.8531 -3.2483 -3.6591 H 1 noname 0.0566 79 H37 3.0899 -4.1247 -2.0038 H 1 noname 0.0566 80 H38 -0.5133 -4.3480 -2.4871 H 1 noname 0.0566 81 H39 -0.1737 -4.6340 -4.3221 H 1 noname 0.0566 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 32 29 1 36 29 33 1 37 30 34 1 38 30 35 1 39 32 36 1 40 32 37 1 41 33 38 1 42 34 39 1 43 35 40 1 44 36 41 1 45 38 41 1 46 39 42 1 47 40 42 1 48 3 43 1 49 4 44 1 50 7 45 1 51 8 46 1 52 9 47 1 53 10 48 1 54 12 49 1 55 13 50 1 56 14 51 1 57 19 52 1 58 19 53 1 59 20 54 1 60 20 55 1 61 23 56 1 62 23 57 1 63 24 58 1 64 24 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 31 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 34 67 1 73 34 68 1 74 35 69 1 75 35 70 1 76 36 71 1 77 36 72 1 78 37 73 1 79 37 74 1 80 37 75 1 81 38 76 1 82 38 77 1 83 39 78 1 84 39 79 1 85 40 80 1 86 40 81 1 @SUBSTRUCTURE 1 noname 1