@MOLECULE 222598 84 88 1 SMALL USER_CHARGES @ATOM 1 O1 2.1060 3.9171 3.2557 O.2 1 noname -0.2544 2 C1 1.9725 4.8657 2.4527 C.2 1 noname 0.1202 3 N1 1.8956 4.6196 1.0576 N.3 1 noname -0.1236 4 N2 1.8964 6.1957 2.9238 N.3 1 noname -0.1232 5 C2 1.4664 3.4063 0.6148 C.2 1 noname -0.0045 6 C3 1.5968 6.4865 4.2132 C.2 1 noname -0.0049 7 C4 2.3388 2.7153 -0.2905 C.2 1 noname -0.0220 8 C5 0.2288 2.8521 1.0840 C.2 1 noname -0.0220 9 C6 2.3948 7.5162 4.7811 C.2 1 noname -0.0197 10 C7 0.5420 5.7998 4.9181 C.2 1 noname -0.0197 11 C8 1.9708 1.4056 -0.7074 C.2 1 noname -0.0130 12 C9 -0.1233 1.5497 0.6677 C.2 1 noname -0.0130 13 C10 2.1200 7.9158 6.1170 C.2 1 noname -0.0094 14 C11 0.2436 6.2075 6.2454 C.2 1 noname -0.0094 15 C12 0.7460 0.8323 -0.2202 C.2 1 noname -0.0182 16 C13 1.0119 7.2774 6.7915 C.2 1 noname -0.0108 17 C14 0.3291 -0.4657 -0.6510 C.2 1 noname 0.0661 18 C15 0.4545 7.7220 8.0580 C.2 1 noname 0.0145 19 N3 -0.8435 -0.9905 -0.1926 N.2 1 noname -0.2063 20 N4 1.0145 -1.2273 -1.5636 N.2 1 noname -0.2021 21 O2 -0.0138 6.9125 8.8874 O.2 1 noname -0.2950 22 N5 0.4678 9.1758 8.3184 N.3 1 noname -0.0662 23 C16 -1.3568 -2.1825 -0.6168 C.2 1 noname 0.0833 24 C17 0.5863 -2.4444 -2.0275 C.2 1 noname 0.0903 25 C18 0.1984 9.5403 9.7279 C.3 1 noname 0.0189 26 C19 0.2893 10.2810 7.3111 C.3 1 noname 0.0189 27 N6 -2.5925 -2.4868 -0.1362 N.3 1 noname -0.0791 28 C20 -0.6413 -2.9646 -1.5596 C.2 1 noname 0.0826 29 C21 1.3492 -3.1568 -2.9454 C.2 1 noname 0.1305 30 C22 1.4747 10.3222 10.0608 C.3 1 noname 0.0113 31 C23 1.5186 11.1618 7.5289 C.3 1 noname 0.0113 32 C24 -2.7369 -3.3495 1.0276 C.3 1 noname 0.0282 33 C25 -3.7071 -1.7465 -0.7022 C.3 1 noname 0.0282 34 O3 -1.1127 -4.1538 -1.9908 O.3 1 noname -0.2492 35 O4 2.0754 -2.5481 -3.7607 O.2 1 noname -0.2433 36 O5 1.3060 -4.5061 -2.9563 O.3 1 noname -0.1973 37 N7 1.9011 11.2999 8.9887 N.3 1 noname -0.3037 38 C26 -3.8194 -2.8063 2.0182 C.3 1 noname 0.0599 39 C27 -4.4826 -1.0066 0.4349 C.3 1 noname 0.0599 40 C28 -1.9204 -3.9537 -3.1415 C.3 1 noname 0.0508 41 C29 2.0854 -5.2339 -3.8940 C.3 1 noname 0.0540 42 C30 3.3388 11.5431 9.0949 C.3 1 noname -0.0132 43 O6 -4.0708 -1.3901 1.7859 O.3 1 noname -0.3786 44 C31 -2.4547 -5.3016 -3.6302 C.3 1 noname -0.0410 45 C32 1.8549 -6.7331 -3.6943 C.3 1 noname -0.0409 46 H1 2.1493 5.3162 0.3718 H 1 noname 0.1385 47 H2 2.0647 6.9782 2.3078 H 1 noname 0.1385 48 H3 3.2587 3.1741 -0.6528 H 1 noname 0.0639 49 H4 -0.4329 3.4111 1.7456 H 1 noname 0.0639 50 H5 3.1947 7.9858 4.2087 H 1 noname 0.0639 51 H6 -0.0193 4.9876 4.4562 H 1 noname 0.0639 52 H7 2.6163 0.8510 -1.3885 H 1 noname 0.0630 53 H8 -1.0516 1.1049 1.0262 H 1 noname 0.0630 54 H9 2.7311 8.6771 6.6019 H 1 noname 0.0631 55 H10 -0.5427 5.7194 6.8213 H 1 noname 0.0631 56 H11 -0.6529 10.2208 9.7463 H 1 noname 0.0449 57 H12 0.1764 8.6239 10.3178 H 1 noname 0.0449 58 H13 0.3568 9.8401 6.3165 H 1 noname 0.0449 59 H14 -0.5947 10.8519 7.5953 H 1 noname 0.0449 60 H15 1.2353 10.9319 10.9320 H 1 noname 0.0443 61 H16 2.2743 9.5835 10.1156 H 1 noname 0.0443 62 H17 2.3506 10.6445 7.0511 H 1 noname 0.0443 63 H18 1.2371 12.1619 7.1992 H 1 noname 0.0443 64 H19 -3.0989 -4.2984 0.6319 H 1 noname 0.0459 65 H20 -1.7731 -3.3025 1.5346 H 1 noname 0.0459 66 H21 -3.2564 -0.9924 -1.3474 H 1 noname 0.0459 67 H22 -4.3705 -2.5004 -1.1260 H 1 noname 0.0459 68 H23 -4.7607 -3.3051 1.7875 H 1 noname 0.0580 69 H24 -3.4058 -2.8617 3.0251 H 1 noname 0.0580 70 H25 -4.2261 0.0502 0.3608 H 1 noname 0.0580 71 H26 -5.5242 -1.3207 0.3674 H 1 noname 0.0580 72 H27 -2.7676 -3.3577 -2.8020 H 1 noname 0.0569 73 H28 -1.2480 -3.5605 -3.9039 H 1 noname 0.0569 74 H29 1.6933 -4.9594 -4.8733 H 1 noname 0.0570 75 H30 3.1230 -5.0152 -3.6416 H 1 noname 0.0570 76 H31 3.6225 11.5911 10.1462 H 1 noname 0.0394 77 H32 3.8813 10.7323 8.6088 H 1 noname 0.0394 78 H33 3.5845 12.4873 8.6088 H 1 noname 0.0394 79 H34 -2.7025 -5.9268 -2.7724 H 1 noname 0.0254 80 H35 -3.3484 -5.1411 -4.2332 H 1 noname 0.0254 81 H36 -1.6937 -5.7970 -4.2332 H 1 noname 0.0254 82 H37 1.8205 -6.9566 -2.6280 H 1 noname 0.0254 83 H38 0.9103 -7.0202 -4.1563 H 1 noname 0.0254 84 H39 2.6696 -7.2907 -4.1563 H 1 noname 0.0254 @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 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 1 29 23 28 2 30 24 29 1 31 24 28 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 2 38 29 36 1 39 30 37 1 40 31 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 36 41 1 45 37 42 1 46 38 43 1 47 39 43 1 48 40 44 1 49 41 45 1 50 3 46 1 51 4 47 1 52 7 48 1 53 8 49 1 54 9 50 1 55 10 51 1 56 11 52 1 57 12 53 1 58 13 54 1 59 14 55 1 60 25 56 1 61 25 57 1 62 26 58 1 63 26 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 38 68 1 73 38 69 1 74 39 70 1 75 39 71 1 76 40 72 1 77 40 73 1 78 41 74 1 79 41 75 1 80 42 76 1 81 42 77 1 82 42 78 1 83 44 79 1 84 44 80 1 85 44 81 1 86 45 82 1 87 45 83 1 88 45 84 1 @SUBSTRUCTURE 1 noname 1