@MOLECULE 178294 77 82 1 SMALL USER_CHARGES @ATOM 1 O1 3.3302 7.6296 -6.7365 O.2 1 noname -0.2883 2 C1 4.2037 7.9974 -5.9215 C.2 1 noname 0.0384 3 N1 4.6554 7.1925 -4.7742 N.3 1 noname -0.0608 4 C2 4.9223 9.3159 -5.9920 C.2 1 noname 0.0425 5 C3 3.7158 7.5349 -3.6887 C.3 1 noname 0.0353 6 C4 5.7422 6.2955 -4.7239 C.3 1 noname 0.0034 7 C5 4.5997 10.2687 -5.0013 C.2 1 noname 0.1077 8 C6 5.8648 9.6782 -7.0064 C.2 1 noname 0.0739 9 C7 3.9394 8.9599 -3.0989 C.3 1 noname 0.0843 10 C8 7.0037 7.0464 -4.2932 C.3 1 noname -0.0519 11 O2 3.6379 10.0214 -4.0407 O.3 1 noname -0.2253 12 N2 5.1722 11.5100 -5.0277 N.2 1 noname -0.2063 13 N3 6.3436 10.9632 -6.9353 N.2 1 noname -0.2351 14 C9 6.3315 8.8131 -8.0659 C.2 1 noname -0.0273 15 C10 3.0817 9.1328 -1.8438 C.3 1 noname -0.0342 16 C11 5.4327 9.0700 -2.7842 C.3 1 noname -0.0342 17 C12 6.0521 11.8899 -5.9930 C.2 1 noname 0.1043 18 C13 7.2588 9.3522 -9.0173 C.2 1 noname -0.0200 19 C14 5.8703 7.4525 -8.1562 C.2 1 noname -0.0200 20 N4 6.7361 13.0958 -6.0317 N.3 1 noname -0.0489 21 C15 7.6867 8.5160 -10.0633 C.2 1 noname -0.0248 22 C16 6.2783 6.5984 -9.1679 C.2 1 noname -0.0248 23 C17 7.3897 13.7259 -4.9095 C.3 1 noname 0.0412 24 C18 7.2516 13.6423 -7.2586 C.3 1 noname 0.0412 25 C19 7.1713 7.1573 -10.0878 C.2 1 noname -0.0064 26 C20 7.0863 15.2795 -4.8799 C.3 1 noname 0.0628 27 C21 8.8395 13.4517 -5.3799 C.3 1 noname -0.0332 28 C22 6.8552 15.1634 -7.3680 C.3 1 noname 0.0628 29 C23 8.7509 13.4146 -6.9377 C.3 1 noname -0.0332 30 N5 7.4700 6.2021 -10.9815 N.3 1 noname -0.1235 31 O3 7.3388 15.8968 -6.1923 O.3 1 noname -0.3780 32 C24 8.7199 6.2778 -11.5399 C.2 1 noname 0.1259 33 O4 9.5023 7.1415 -11.0878 O.2 1 noname -0.2531 34 N6 9.1803 5.4749 -12.5614 N.3 1 noname -0.0977 35 C25 10.4403 5.7116 -13.0207 C.2 1 noname 0.0466 36 N7 10.8444 4.8463 -14.0098 N.2 1 noname -0.2441 37 C26 11.3474 6.7501 -12.5723 C.2 1 noname 0.0271 38 C27 12.0717 4.8902 -14.6204 C.2 1 noname 0.0125 39 C28 12.6210 6.8315 -13.1730 C.2 1 noname 0.0264 40 C29 12.9693 5.9037 -14.1880 C.2 1 noname 0.0006 41 O5 13.4987 7.7816 -12.7863 O.3 1 noname -0.2738 42 C30 14.2972 7.2837 -11.7228 C.3 1 noname 0.0423 43 H1 2.7329 7.5372 -4.1599 H 1 noname 0.0465 44 H2 3.9369 6.8237 -2.8927 H 1 noname 0.0465 45 H3 5.4893 5.5795 -3.9419 H 1 noname 0.0433 46 H4 5.8830 5.9551 -5.7498 H 1 noname 0.0433 47 H5 7.0547 7.0768 -3.2048 H 1 noname 0.0243 48 H6 7.8828 6.5340 -4.6839 H 1 noname 0.0243 49 H7 6.9724 8.0635 -4.6839 H 1 noname 0.0243 50 H8 2.8125 8.1528 -1.4498 H 1 noname 0.0260 51 H9 3.6456 9.6844 -1.0915 H 1 noname 0.0260 52 H10 2.1760 9.6844 -2.0958 H 1 noname 0.0260 53 H11 5.5765 9.0806 -1.7038 H 1 noname 0.0260 54 H12 5.9581 8.2163 -3.2123 H 1 noname 0.0260 55 H13 5.8272 9.9915 -3.2123 H 1 noname 0.0260 56 H14 7.6302 10.3746 -8.9469 H 1 noname 0.0630 57 H15 5.1757 7.0478 -7.4201 H 1 noname 0.0630 58 H16 8.3788 8.8994 -10.8130 H 1 noname 0.0639 59 H17 5.9252 5.5694 -9.2347 H 1 noname 0.0639 60 H18 7.0850 13.3245 -3.9430 H 1 noname 0.0496 61 H19 6.8801 13.1700 -8.1680 H 1 noname 0.0496 62 H20 6.0172 15.4049 -4.7084 H 1 noname 0.0583 63 H21 7.8048 15.7445 -4.2048 H 1 noname 0.0583 64 H22 9.4465 14.3125 -5.0994 H 1 noname 0.0284 65 H23 9.1156 12.4548 -5.0363 H 1 noname 0.0284 66 H24 7.3928 15.5888 -8.2154 H 1 noname 0.0583 67 H25 5.7682 15.2297 -7.3233 H 1 noname 0.0583 68 H26 9.0086 12.4067 -7.2629 H 1 noname 0.0284 69 H27 9.3047 14.2702 -7.3242 H 1 noname 0.0284 70 H28 6.8038 5.4801 -11.2163 H 1 noname 0.1385 71 H29 8.6142 4.7391 -12.9592 H 1 noname 0.1400 72 H30 11.0749 7.4614 -11.7926 H 1 noname 0.0683 73 H31 12.3175 4.1671 -15.3982 H 1 noname 0.0840 74 H32 13.9547 5.9716 -14.6488 H 1 noname 0.0666 75 H33 14.2851 6.1939 -11.7388 H 1 noname 0.0535 76 H34 15.3213 7.6375 -11.8409 H 1 noname 0.0535 77 H35 13.8979 7.6375 -10.7722 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 29 1 35 28 31 1 36 30 32 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 39 41 1 46 39 40 1 47 41 42 1 48 5 43 1 49 5 44 1 50 6 45 1 51 6 46 1 52 10 47 1 53 10 48 1 54 10 49 1 55 15 50 1 56 15 51 1 57 15 52 1 58 16 53 1 59 16 54 1 60 16 55 1 61 18 56 1 62 19 57 1 63 21 58 1 64 22 59 1 65 23 60 1 66 24 61 1 67 26 62 1 68 26 63 1 69 27 64 1 70 27 65 1 71 28 66 1 72 28 67 1 73 29 68 1 74 29 69 1 75 30 70 1 76 34 71 1 77 37 72 1 78 38 73 1 79 40 74 1 80 42 75 1 81 42 76 1 82 42 77 1 @SUBSTRUCTURE 1 noname 1