@MOLECULE 50346963 79 86 1 SMALL USER_CHARGES @ATOM 1 F1 -0.6574 -8.6330 2.7005 F 1 noname -0.1661 2 C1 -1.4069 -8.4836 1.5623 C.3 1 noname 0.4167 3 F2 -2.6196 -9.1010 1.7294 F 1 noname -0.1661 4 F3 -1.6035 -7.1492 1.3164 F 1 noname -0.1661 5 C2 -0.7044 -9.0881 0.4341 C.2 1 noname 0.0102 6 C3 0.2072 -8.3124 -0.3570 C.2 1 noname -0.0028 7 C4 -0.9135 -10.4598 0.1008 C.2 1 noname 0.0085 8 C5 0.6553 -7.0570 0.1608 C.2 1 noname -0.0388 9 C6 0.8146 -8.8466 -1.5515 C.2 1 noname -0.0312 10 C7 -0.2308 -11.0362 -1.0317 C.2 1 noname -0.0093 11 C8 1.9514 -7.0744 0.7986 C.2 1 noname -0.0408 12 C9 -0.1510 -5.8636 0.1055 C.2 1 noname -0.0408 13 C10 0.5913 -10.2133 -1.8892 C.2 1 noname -0.0232 14 N1 -0.4083 -12.4039 -1.2964 N.3 1 noname -0.1139 15 C11 2.4566 -5.9032 1.4040 C.2 1 noname -0.0445 16 C12 0.3360 -4.6802 0.7030 C.2 1 noname -0.0445 17 C13 0.3281 -13.4908 -0.7360 C.2 1 noname 0.0144 18 C14 -1.4599 -12.6611 -2.1583 C.2 1 noname 0.1014 19 C15 1.6037 -4.7651 1.3293 C.2 1 noname -0.0390 20 C16 1.5778 -13.4218 -0.0393 C.2 1 noname 0.0165 21 C17 -0.1869 -14.8266 -0.9459 C.2 1 noname 0.0113 22 O1 -2.0379 -11.6938 -2.6994 O.2 1 noname -0.2762 23 C18 -1.9093 -13.9649 -2.4542 C.2 1 noname 0.0510 24 C19 1.9843 -3.5156 1.9187 C.3 1 noname 0.0749 25 C20 2.1427 -14.6356 0.5297 C.2 1 noname 0.0401 26 C21 2.3797 -12.2643 0.0144 C.2 1 noname -0.0116 27 C22 0.3685 -15.9753 -0.3397 C.2 1 noname 0.0094 28 C23 -1.2759 -15.0479 -1.8131 C.2 1 noname 0.0024 29 O2 1.7333 -3.4963 3.3313 O.3 1 noname -0.3479 30 N2 1.4954 -15.8194 0.3909 N.2 1 noname -0.2436 31 C24 3.4088 -14.7034 1.1650 C.2 1 noname -0.0082 32 C25 3.7147 -12.2891 0.5417 C.2 1 noname -0.0331 33 C26 2.3391 -2.3296 3.8988 C.3 1 noname 0.1577 34 C27 4.1786 -13.5161 1.1400 C.2 1 noname -0.0284 35 C28 4.5871 -11.1462 0.3905 C.2 1 noname -0.0129 36 O3 1.7624 -2.1521 5.2426 O.3 1 noname -0.3525 37 C29 3.9073 -2.4146 3.8203 C.3 1 noname -0.0015 38 C30 5.5727 -10.7994 1.3546 C.2 1 noname 0.0035 39 C31 4.5516 -10.3500 -0.8105 C.2 1 noname -0.0214 40 C32 2.6342 -1.5952 6.2747 C.3 1 noname 0.0498 41 C33 4.3294 -3.1202 5.1160 C.3 1 noname -0.0463 42 N3 6.4194 -9.7337 1.1748 N.2 1 noname -0.2447 43 C34 5.5038 -9.3405 -1.0494 C.2 1 noname 0.0063 44 C35 4.0258 -2.3052 6.4004 C.3 1 noname -0.0293 45 C36 6.4149 -9.0138 0.0210 C.2 1 noname 0.0246 46 C37 5.6469 -8.7755 -2.3435 C.2 1 noname -0.0398 47 C38 7.4349 -8.0376 -0.1651 C.2 1 noname -0.0164 48 C39 6.7071 -7.8524 -2.5362 C.2 1 noname -0.0589 49 C40 7.5790 -7.4730 -1.4671 C.2 1 noname -0.0523 50 H1 -1.5898 -11.0628 0.7067 H 1 noname 0.0646 51 H2 1.4368 -8.2229 -2.1934 H 1 noname 0.0629 52 H3 2.5551 -7.9816 0.8232 H 1 noname 0.0629 53 H4 -1.1241 -5.8560 -0.3856 H 1 noname 0.0629 54 H5 1.0436 -10.6241 -2.7919 H 1 noname 0.0639 55 H6 3.4310 -5.8795 1.8920 H 1 noname 0.0626 56 H7 -0.2353 -3.7521 0.6819 H 1 noname 0.0626 57 H8 -2.7240 -14.1311 -3.1591 H 1 noname 0.0675 58 H9 3.0648 -3.4378 1.7986 H 1 noname 0.0619 59 H10 1.3315 -2.7602 1.4813 H 1 noname 0.0619 60 H11 1.9588 -11.3309 -0.3595 H 1 noname 0.0636 61 H12 -0.0672 -16.9699 -0.4344 H 1 noname 0.0846 62 H13 -1.6307 -16.0634 -1.9891 H 1 noname 0.0631 63 H14 3.7688 -15.6139 1.6441 H 1 noname 0.0645 64 H15 2.0249 -1.4544 3.3302 H 1 noname 0.0921 65 H16 5.1667 -13.5480 1.5991 H 1 noname 0.0629 66 H17 4.1701 -3.0720 2.9915 H 1 noname 0.0318 67 H18 4.3041 -1.4001 3.8582 H 1 noname 0.0318 68 H19 5.6841 -11.3764 2.2726 H 1 noname 0.0846 69 H20 3.7800 -10.5166 -1.5622 H 1 noname 0.0636 70 H21 2.8252 -0.5742 5.9445 H 1 noname 0.0567 71 H22 2.0983 -1.7755 7.2066 H 1 noname 0.0567 72 H23 3.7135 -4.0175 5.1760 H 1 noname 0.0269 73 H24 5.4147 -3.2066 5.0634 H 1 noname 0.0269 74 H25 4.7779 -1.5178 6.4510 H 1 noname 0.0290 75 H26 3.9385 -3.0284 7.2112 H 1 noname 0.0290 76 H27 4.9702 -9.0397 -3.1562 H 1 noname 0.0629 77 H28 8.0813 -7.7339 0.6583 H 1 noname 0.0645 78 H29 6.8552 -7.4251 -3.5279 H 1 noname 0.0622 79 H30 8.3665 -6.7413 -1.6477 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 2 17 14 17 1 18 14 18 1 19 15 19 2 20 16 19 1 21 17 20 1 22 17 21 2 23 18 22 2 24 18 23 1 25 19 24 1 26 20 25 1 27 20 26 2 28 21 27 1 29 21 28 1 30 23 28 2 31 24 29 1 32 25 30 1 33 25 31 2 34 26 32 1 35 27 30 2 36 33 29 1 37 31 34 1 38 32 35 1 39 32 34 2 40 33 36 1 41 33 37 1 42 35 38 1 43 35 39 2 44 36 40 1 45 37 41 1 46 38 42 2 47 39 43 1 48 40 44 1 49 41 44 1 50 42 45 1 51 43 46 2 52 43 45 1 53 45 47 2 54 46 48 1 55 47 49 1 56 48 49 2 57 7 50 1 58 9 51 1 59 11 52 1 60 12 53 1 61 13 54 1 62 15 55 1 63 16 56 1 64 23 57 1 65 24 58 1 66 24 59 1 67 26 60 1 68 27 61 1 69 28 62 1 70 31 63 1 71 33 64 1 72 34 65 1 73 37 66 1 74 37 67 1 75 38 68 1 76 39 69 1 77 40 70 1 78 40 71 1 79 41 72 1 80 41 73 1 81 44 74 1 82 44 75 1 83 46 76 1 84 47 77 1 85 48 78 1 86 49 79 1 @SUBSTRUCTURE 1 noname 1