@MOLECULE 178233 78 83 1 SMALL USER_CHARGES @ATOM 1 F1 1.2725 0.2188 -17.5691 F 1 noname -0.1785 2 C1 2.5785 0.4776 -17.2418 C.3 1 noname 0.3496 3 F2 2.8451 1.8074 -17.4427 F 1 noname -0.1785 4 O1 2.7979 0.1517 -15.8772 O.3 1 noname -0.2315 5 C2 4.0839 0.4066 -15.5549 C.2 1 noname 0.0114 6 C3 4.4443 1.6594 -15.0726 C.2 1 noname 0.0014 7 C4 5.0475 -0.5838 -15.7053 C.2 1 noname -0.0239 8 C5 5.7684 1.9218 -14.7407 C.2 1 noname -0.0100 9 C6 6.3715 -0.3214 -15.3734 C.2 1 noname -0.0424 10 N1 6.1158 3.1296 -14.2757 N.3 1 noname -0.1241 11 C7 6.7320 0.9314 -14.8911 C.2 1 noname -0.0416 12 C8 7.3922 3.3826 -13.9558 C.2 1 noname 0.1202 13 O2 8.2588 2.4919 -14.0911 O.2 1 noname -0.2544 14 N2 7.7397 4.5903 -13.4908 N.3 1 noname -0.1242 15 C9 9.0161 4.8433 -13.1709 C.2 1 noname -0.0064 16 C10 9.5210 6.1325 -13.2936 C.2 1 noname -0.0248 17 C11 9.8353 3.8164 -12.7163 C.2 1 noname -0.0248 18 C12 10.8451 6.3949 -12.9618 C.2 1 noname -0.0200 19 C13 11.1593 4.0789 -12.3844 C.2 1 noname -0.0200 20 C14 11.6642 5.3681 -12.5071 C.2 1 noname -0.0274 21 C15 12.9883 5.6305 -12.1752 C.2 1 noname 0.0738 22 N3 13.3732 6.8417 -11.7022 N.2 1 noname -0.2357 23 C16 13.9809 4.6590 -12.3140 C.2 1 noname 0.0420 24 C17 14.6561 7.1664 -11.3590 C.2 1 noname 0.1040 25 C18 13.5199 3.3690 -12.8509 C.2 1 noname 0.0383 26 C19 15.3139 4.9314 -11.9217 C.2 1 noname 0.1075 27 N4 15.6091 6.1858 -11.4479 N.2 1 noname -0.2069 28 N5 14.9242 8.4726 -10.9555 N.3 1 noname -0.0527 29 O3 12.5805 2.7012 -12.3671 O.2 1 noname -0.2883 30 N6 14.3024 2.9639 -14.0274 N.3 1 noname -0.0608 31 O4 16.3451 3.9861 -11.9027 O.3 1 noname -0.2253 32 C20 14.2041 9.5617 -11.6296 C.3 1 noname 0.0325 33 C21 15.8661 8.7220 -9.8538 C.3 1 noname 0.0325 34 C22 15.4111 2.1689 -13.4967 C.3 1 noname 0.0353 35 C23 14.0410 3.2744 -15.3777 C.3 1 noname 0.0034 36 C24 16.5789 3.0965 -13.0343 C.3 1 noname 0.0843 37 C25 14.8712 10.9729 -11.4149 C.3 1 noname 0.0713 38 C26 16.3695 10.2211 -9.8294 C.3 1 noname 0.0713 39 C27 13.1473 2.1919 -15.9862 C.3 1 noname -0.0519 40 C28 17.8269 2.2518 -12.7697 C.3 1 noname -0.0342 41 C29 16.8176 4.0348 -14.2189 C.3 1 noname -0.0342 42 O5 16.2825 10.7731 -11.1671 O.3 1 noname -0.3721 43 C30 14.4228 11.6676 -10.1162 C.3 1 noname -0.0229 44 C31 15.4321 11.1716 -9.0587 C.3 1 noname -0.0229 45 H1 3.2223 -0.1074 -17.8985 H 1 noname 0.1388 46 H2 3.6887 2.4361 -14.9546 H 1 noname 0.0667 47 H3 4.7648 -1.5663 -16.0835 H 1 noname 0.0650 48 H4 7.1272 -1.0981 -15.4914 H 1 noname 0.0624 49 H5 5.4157 3.8492 -14.1665 H 1 noname 0.1385 50 H6 7.7702 1.1372 -14.6309 H 1 noname 0.0639 51 H7 7.0395 5.3100 -13.3816 H 1 noname 0.1385 52 H8 8.8787 6.9377 -13.6502 H 1 noname 0.0639 53 H9 9.4394 2.8055 -12.6200 H 1 noname 0.0639 54 H10 11.2410 7.4059 -13.0580 H 1 noname 0.0630 55 H11 11.8017 3.2736 -12.0279 H 1 noname 0.0630 56 H12 14.2795 9.3262 -12.6912 H 1 noname 0.0462 57 H13 13.2280 9.5879 -11.1452 H 1 noname 0.0462 58 H14 15.2854 8.5559 -8.9464 H 1 noname 0.0462 59 H15 16.7268 8.0903 -10.0733 H 1 noname 0.0462 60 H16 15.0132 1.6719 -12.6120 H 1 noname 0.0465 61 H17 15.7718 1.5775 -14.3382 H 1 noname 0.0465 62 H18 13.4776 4.2072 -15.3554 H 1 noname 0.0433 63 H19 15.0099 3.2346 -15.8756 H 1 noname 0.0433 64 H20 14.6749 11.5806 -12.2981 H 1 noname 0.0616 65 H21 17.3859 10.2188 -9.4358 H 1 noname 0.0616 66 H22 12.6749 1.6196 -15.1878 H 1 noname 0.0243 67 H23 12.3789 2.6590 -16.6021 H 1 noname 0.0243 68 H24 13.7515 1.5258 -16.6021 H 1 noname 0.0243 69 H25 17.9760 2.1509 -11.6946 H 1 noname 0.0260 70 H26 17.6980 1.2644 -13.2129 H 1 noname 0.0260 71 H27 18.6957 2.7385 -13.2129 H 1 noname 0.0260 72 H28 16.9988 3.4459 -15.1181 H 1 noname 0.0260 73 H29 15.9396 4.6634 -14.3672 H 1 noname 0.0260 74 H30 17.6845 4.6634 -14.0155 H 1 noname 0.0260 75 H31 14.5686 12.7403 -10.2430 H 1 noname 0.0294 76 H32 13.4396 11.2788 -9.8509 H 1 noname 0.0294 77 H33 14.8839 10.5775 -8.3275 H 1 noname 0.0294 78 H34 16.0218 12.0284 -8.7330 H 1 noname 0.0294 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 2 31 25 30 1 32 26 31 1 33 26 27 1 34 28 32 1 35 28 33 1 36 30 34 1 37 30 35 1 38 31 36 1 39 32 37 1 40 33 38 1 41 34 36 1 42 35 39 1 43 36 40 1 44 36 41 1 45 37 42 1 46 37 43 1 47 38 44 1 48 38 42 1 49 43 44 1 50 2 45 1 51 6 46 1 52 7 47 1 53 9 48 1 54 10 49 1 55 11 50 1 56 14 51 1 57 16 52 1 58 17 53 1 59 18 54 1 60 19 55 1 61 32 56 1 62 32 57 1 63 33 58 1 64 33 59 1 65 34 60 1 66 34 61 1 67 35 62 1 68 35 63 1 69 37 64 1 70 38 65 1 71 39 66 1 72 39 67 1 73 39 68 1 74 40 69 1 75 40 70 1 76 40 71 1 77 41 72 1 78 41 73 1 79 41 74 1 80 43 75 1 81 43 76 1 82 44 77 1 83 44 78 1 @SUBSTRUCTURE 1 noname 1