@MOLECULE 178430 94 98 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0613 -5.0170 0.9685 O.2 1 noname -0.2883 2 C1 -0.6960 -5.0182 -0.2270 C.2 1 noname 0.0383 3 N1 -1.0558 -6.0294 -1.2322 N.3 1 noname -0.0608 4 C2 0.1685 -4.0042 -0.8641 C.2 1 noname 0.0422 5 C3 -0.0635 -7.1253 -1.2865 C.3 1 noname 0.0353 6 C4 -2.2060 -5.9627 -2.0451 C.3 1 noname 0.0034 7 C5 1.4866 -4.4189 -1.1980 C.2 1 noname 0.1076 8 C6 -0.2809 -2.6726 -1.1746 C.2 1 noname 0.0738 9 C7 1.3236 -6.7105 -1.8532 C.3 1 noname 0.0843 10 C8 -1.8748 -5.2126 -3.3368 C.3 1 noname -0.0519 11 O2 1.9847 -5.7080 -1.0459 O.3 1 noname -0.2253 12 N2 2.3569 -3.4975 -1.6967 N.2 1 noname -0.2067 13 N3 0.6837 -1.8861 -1.6856 N.2 1 noname -0.2354 14 C9 -1.5958 -2.0180 -1.0380 C.2 1 noname -0.0274 15 C10 2.2188 -7.9461 -1.9658 C.3 1 noname -0.0342 16 C11 1.0639 -6.0701 -3.2182 C.3 1 noname -0.0342 17 C12 1.9756 -2.2135 -1.9248 C.2 1 noname 0.1041 18 C13 -1.7975 -0.6203 -1.3718 C.2 1 noname -0.0200 19 C14 -2.7415 -2.7593 -0.5688 C.2 1 noname -0.0200 20 N4 2.7995 -1.2235 -2.3650 N.3 1 noname -0.0512 21 C15 -3.0737 0.0139 -1.2301 C.2 1 noname -0.0248 22 C16 -4.0250 -2.1725 -0.4093 C.2 1 noname -0.0248 23 C17 3.5903 -1.3753 -3.5666 C.3 1 noname 0.0380 24 C18 2.7508 0.0626 -1.6994 C.3 1 noname 0.0299 25 C19 -4.1565 -0.7869 -0.7448 C.2 1 noname -0.0064 26 C20 3.6074 -0.0843 -4.4692 C.3 1 noname 0.0625 27 C21 3.0611 -2.5587 -4.3793 C.3 1 noname -0.0468 28 C22 2.1790 1.1103 -2.7096 C.3 1 noname 0.0600 29 N5 -5.3564 -0.2092 -0.5967 N.3 1 noname -0.1242 30 O3 2.6755 0.9815 -4.0828 O.3 1 noname -0.3783 31 C23 -6.1985 -0.6468 0.3493 C.2 1 noname 0.1202 32 O4 -5.8647 -1.5939 1.0937 O.2 1 noname -0.2544 33 N6 -7.3985 -0.0690 0.4974 N.3 1 noname -0.1232 34 C24 -8.2406 -0.5066 1.4434 C.2 1 noname -0.0050 35 C25 -9.4854 0.0927 1.5970 C.2 1 noname -0.0197 36 C26 -7.8694 -1.5598 2.2712 C.2 1 noname -0.0197 37 C27 -10.3589 -0.3612 2.5784 C.2 1 noname -0.0095 38 C28 -8.7430 -2.0136 3.2525 C.2 1 noname -0.0095 39 C29 -9.9877 -1.4144 3.4061 C.2 1 noname -0.0108 40 C30 -10.8612 -1.8682 4.3875 C.2 1 noname 0.0134 41 O5 -10.5274 -2.8153 5.1318 O.2 1 noname -0.2952 42 N7 -12.0612 -1.2905 4.5355 N.3 1 noname -0.0693 43 C31 -12.9473 -1.7509 5.5310 C.3 1 noname 0.0186 44 C32 -12.4377 -0.2222 3.6959 C.3 1 noname -0.0054 45 C33 -13.8349 -2.8548 4.9527 C.3 1 noname 0.0109 46 N8 -14.7537 -3.3322 5.9849 N.3 1 noname -0.3080 47 C34 -15.6018 -4.3871 5.4323 C.3 1 noname -0.0136 48 C35 -13.9878 -3.8628 7.1115 C.3 1 noname -0.0136 49 H1 0.0958 -7.4067 -0.2455 H 1 noname 0.0465 50 H2 -0.4846 -7.8459 -1.9875 H 1 noname 0.0465 51 H3 -2.4378 -6.9962 -2.3022 H 1 noname 0.0433 52 H4 -2.9238 -5.3673 -1.4809 H 1 noname 0.0433 53 H5 -1.6710 -5.9301 -4.1316 H 1 noname 0.0243 54 H6 -2.7208 -4.5866 -3.6205 H 1 noname 0.0243 55 H7 -0.9966 -4.5866 -3.1785 H 1 noname 0.0243 56 H8 2.4758 -8.3008 -0.9677 H 1 noname 0.0260 57 H9 1.6885 -8.7310 -2.5050 H 1 noname 0.0260 58 H10 3.1299 -7.6868 -2.5050 H 1 noname 0.0260 59 H11 0.9218 -6.8514 -3.9649 H 1 noname 0.0260 60 H12 0.1681 -5.4514 -3.1648 H 1 noname 0.0260 61 H13 1.9167 -5.4514 -3.4975 H 1 noname 0.0260 62 H14 -0.9617 -0.0263 -1.7417 H 1 noname 0.0630 63 H15 -2.6319 -3.8154 -0.3225 H 1 noname 0.0630 64 H16 -3.2154 1.0649 -1.4817 H 1 noname 0.0639 65 H17 -4.8696 -2.7582 -0.0463 H 1 noname 0.0639 66 H18 4.5874 -1.5737 -3.1735 H 1 noname 0.0493 67 H19 2.0367 -0.0524 -0.8839 H 1 noname 0.0459 68 H20 3.7867 0.3243 -1.4838 H 1 noname 0.0459 69 H21 4.5907 0.3704 -4.3492 H 1 noname 0.0582 70 H22 3.2641 -0.3874 -5.4583 H 1 noname 0.0582 71 H23 2.7127 -3.3380 -3.7015 H 1 noname 0.0247 72 H24 2.2344 -2.2273 -5.0076 H 1 noname 0.0247 73 H25 3.8594 -2.9539 -5.0076 H 1 noname 0.0247 74 H26 1.1090 0.9190 -2.7911 H 1 noname 0.0580 75 H27 2.5346 2.0883 -2.3853 H 1 noname 0.0580 76 H28 -5.6261 0.5560 -1.1982 H 1 noname 0.1385 77 H29 -7.6682 0.6962 -0.1040 H 1 noname 0.1385 78 H30 -9.7764 0.9186 0.9479 H 1 noname 0.0639 79 H31 -6.8933 -2.0297 2.1507 H 1 noname 0.0639 80 H32 -11.3350 0.1088 2.6988 H 1 noname 0.0631 81 H33 -8.4519 -2.8395 3.9016 H 1 noname 0.0631 82 H34 -12.3132 -2.1925 6.2998 H 1 noname 0.0449 83 H35 -13.5804 -0.8967 5.7711 H 1 noname 0.0449 84 H36 -12.7382 0.6303 4.3051 H 1 noname 0.0399 85 H37 -11.5937 0.0604 3.0667 H 1 noname 0.0399 86 H38 -13.2724 -0.5313 3.0667 H 1 noname 0.0399 87 H39 -14.4587 -2.4045 4.1805 H 1 noname 0.0443 88 H40 -13.1915 -3.7003 4.7092 H 1 noname 0.0443 89 H41 -16.0560 -4.9519 6.2464 H 1 noname 0.0394 90 H42 -16.3845 -3.9402 4.8192 H 1 noname 0.0394 91 H43 -14.9973 -5.0556 4.8192 H 1 noname 0.0394 92 H44 -14.0071 -4.9523 7.0831 H 1 noname 0.0394 93 H45 -12.9566 -3.5159 7.0454 H 1 noname 0.0394 94 H46 -14.4286 -3.5159 8.0461 H 1 noname 0.0394 @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 23 20 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 25 29 1 32 26 30 1 33 28 30 1 34 29 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 2 39 34 36 1 40 35 37 1 41 36 38 2 42 37 39 2 43 38 39 1 44 39 40 1 45 40 41 2 46 40 42 1 47 42 43 1 48 42 44 1 49 43 45 1 50 45 46 1 51 46 47 1 52 46 48 1 53 5 49 1 54 5 50 1 55 6 51 1 56 6 52 1 57 10 53 1 58 10 54 1 59 10 55 1 60 15 56 1 61 15 57 1 62 15 58 1 63 16 59 1 64 16 60 1 65 16 61 1 66 18 62 1 67 19 63 1 68 21 64 1 69 22 65 1 70 23 66 1 71 24 67 1 72 24 68 1 73 26 69 1 74 26 70 1 75 27 71 1 76 27 72 1 77 27 73 1 78 28 74 1 79 28 75 1 80 29 76 1 81 33 77 1 82 35 78 1 83 36 79 1 84 37 80 1 85 38 81 1 86 43 82 1 87 43 83 1 88 44 84 1 89 44 85 1 90 44 86 1 91 45 87 1 92 45 88 1 93 47 89 1 94 47 90 1 95 47 91 1 96 48 92 1 97 48 93 1 98 48 94 1 @SUBSTRUCTURE 1 noname 1