@MOLECULE 245490 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 4.6752 5.5868 3.6806 O.2 1 noname -0.2509 2 C1 3.8681 4.6473 3.5125 C.2 1 noname 0.1307 3 N1 4.0981 3.3562 3.8496 N.3 1 noname -0.1035 4 N2 2.6405 4.7705 2.9687 N.3 1 noname -0.1054 5 C2 2.9823 2.6594 3.5461 C.2 1 noname 0.0297 6 C3 5.3142 2.7584 4.3284 C.3 1 noname 0.0470 7 C4 2.0955 3.5551 2.9533 C.2 1 noname 0.0326 8 C5 2.0457 5.9614 2.5040 C.3 1 noname 0.0008 9 C6 2.6105 1.3089 3.6949 C.2 1 noname 0.0154 10 C7 6.0823 3.4562 5.5013 C.3 1 noname 0.0632 11 C8 6.2288 2.3275 3.1362 C.3 1 noname -0.0322 12 C9 0.8599 3.1308 2.4352 C.2 1 noname 0.0271 13 C10 1.3478 0.8950 3.1449 C.2 1 noname 0.0415 14 C11 3.3769 0.3557 4.3899 C.2 1 noname -0.0108 15 O2 7.5251 3.3501 5.3644 O.3 1 noname -0.3796 16 C12 7.3439 3.3458 2.7955 C.3 1 noname -0.0280 17 N3 0.5595 1.8164 2.5490 N.2 1 noname -0.2397 18 C13 0.8215 -0.4150 3.2060 C.2 1 noname -0.0078 19 C14 2.8961 -0.9853 4.5344 C.2 1 noname -0.0326 20 C15 8.0688 3.8326 4.0933 C.3 1 noname 0.0468 21 C16 1.6301 -1.3271 3.9181 C.2 1 noname -0.0274 22 C17 3.6608 -1.9744 5.2813 C.2 1 noname -0.0208 23 C18 3.2047 -3.3303 5.4460 C.2 1 noname 0.0165 24 C19 4.9281 -1.6756 5.9094 C.2 1 noname -0.0199 25 N4 3.9545 -4.2274 6.1504 N.2 1 noname -0.2232 26 C20 5.7217 -2.5838 6.6422 C.2 1 noname 0.0074 27 C21 5.1602 -3.8880 6.7287 C.2 1 noname 0.0575 28 O3 5.8384 -4.8373 7.4081 O.3 1 noname -0.2422 29 C22 6.7137 -5.5192 6.5219 C.3 1 noname 0.0563 30 C23 7.4824 -6.5950 7.2918 C.3 1 noname -0.0162 31 C24 8.4255 -7.3298 6.3371 C.3 1 noname -0.0002 32 N5 9.1599 -8.3578 7.0728 N.3 1 noname -0.3092 33 C25 10.0611 -9.0599 6.1605 C.3 1 noname -0.0136 34 C26 8.2150 -9.3104 7.6534 C.3 1 noname -0.0136 35 H1 4.8525 1.9027 4.8211 H 1 noname 0.0500 36 H2 1.7410 6.5713 3.3545 H 1 noname 0.0404 37 H3 2.7643 6.5145 1.8991 H 1 noname 0.0404 38 H4 1.1719 5.7191 1.8991 H 1 noname 0.0404 39 H5 5.8762 4.5247 5.4378 H 1 noname 0.0583 40 H6 5.8503 2.9098 6.4155 H 1 noname 0.0583 41 H7 6.7456 1.4260 3.4653 H 1 noname 0.0284 42 H8 5.5828 2.2959 2.2588 H 1 noname 0.0284 43 H9 0.1507 3.8058 1.9561 H 1 noname 0.0857 44 H10 4.3361 0.6540 4.8132 H 1 noname 0.0636 45 H11 8.0848 2.8030 2.2085 H 1 noname 0.0290 46 H12 6.8439 4.2165 2.3714 H 1 noname 0.0290 47 H13 -0.1248 -0.6971 2.7445 H 1 noname 0.0645 48 H14 7.9286 4.9125 4.1416 H 1 noname 0.0566 49 H15 9.0749 3.4144 4.0633 H 1 noname 0.0566 50 H16 1.2576 -2.3485 3.9960 H 1 noname 0.0629 51 H17 2.2649 -3.6879 5.0253 H 1 noname 0.0846 52 H18 5.3250 -0.6642 5.8217 H 1 noname 0.0631 53 H19 6.6731 -2.3058 7.0958 H 1 noname 0.0667 54 H20 6.0666 -6.0178 5.8004 H 1 noname 0.0573 55 H21 7.4291 -4.7689 6.1852 H 1 noname 0.0573 56 H22 8.1098 -6.0758 8.0163 H 1 noname 0.0303 57 H23 6.7472 -7.3247 7.6314 H 1 noname 0.0303 58 H24 7.8100 -7.8617 5.6116 H 1 noname 0.0431 59 H25 9.1726 -6.6129 5.9965 H 1 noname 0.0431 60 H26 10.7910 -9.6285 6.7367 H 1 noname 0.0394 61 H27 9.4852 -9.7394 5.5322 H 1 noname 0.0394 62 H28 10.5791 -8.3352 5.5322 H 1 noname 0.0394 63 H29 8.2676 -9.2573 8.7409 H 1 noname 0.0394 64 H30 7.2046 -9.0652 7.3262 H 1 noname 0.0394 65 H31 8.4684 -10.3187 7.3262 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 22 23 2 27 22 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 6 35 1 40 8 36 1 41 8 37 1 42 8 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 14 44 1 49 16 45 1 50 16 46 1 51 18 47 1 52 20 48 1 53 20 49 1 54 21 50 1 55 23 51 1 56 24 52 1 57 26 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 34 65 1 @SUBSTRUCTURE 1 noname 1