@MOLECULE 245504 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 2.2360 6.1784 4.9828 O.2 1 noname -0.2509 2 C1 1.4818 5.2099 5.2187 C.2 1 noname 0.1307 3 N1 1.7715 3.9218 4.9286 N.3 1 noname -0.1035 4 N2 0.2654 5.3071 5.7985 N.3 1 noname -0.1054 5 C2 0.7164 3.1774 5.3523 C.2 1 noname 0.0297 6 C3 2.9677 3.4123 4.2803 C.3 1 noname 0.0470 7 C4 -0.2283 4.0666 5.8670 C.2 1 noname 0.0326 8 C5 -0.3619 6.4882 6.2451 C.3 1 noname 0.0008 9 C6 0.4620 1.7840 5.4114 C.2 1 noname 0.0154 10 C7 2.8608 3.3025 2.7260 C.3 1 noname 0.0632 11 C8 4.3557 4.0291 4.6595 C.3 1 noname -0.0322 12 C9 -1.4820 3.6373 6.3574 C.2 1 noname 0.0271 13 C10 -0.8386 1.3540 5.8591 C.2 1 noname 0.0415 14 C11 1.4687 0.8248 5.2247 C.2 1 noname -0.0108 15 O2 3.9953 2.5560 2.1976 O.3 1 noname -0.3796 16 C12 5.5656 3.3141 3.9868 C.3 1 noname -0.0280 17 N3 -1.7318 2.2958 6.3005 N.2 1 noname -0.2397 18 C13 -1.1966 -0.0165 5.9506 C.2 1 noname -0.0078 19 C14 1.2313 -0.5478 5.5544 C.2 1 noname -0.0326 20 C15 5.2891 3.1705 2.4612 C.3 1 noname 0.0468 21 C16 -0.1312 -0.9462 5.7958 C.2 1 noname -0.0274 22 C17 2.3781 -1.4212 5.8304 C.2 1 noname -0.0208 23 C18 2.2132 -2.7497 6.3467 C.2 1 noname 0.0165 24 C19 3.7350 -0.9345 5.7421 C.2 1 noname -0.0199 25 N4 3.3128 -3.4620 6.7231 N.2 1 noname -0.2232 26 C20 4.8777 -1.6459 6.1360 C.2 1 noname 0.0074 27 C21 4.5865 -2.9497 6.6144 C.2 1 noname 0.0575 28 O3 5.6141 -3.7469 6.9602 O.3 1 noname -0.2422 29 C22 5.9370 -4.5396 5.8091 C.3 1 noname 0.0563 30 C23 7.2858 -5.1434 6.1487 C.3 1 noname -0.0161 31 C24 7.6998 -6.1135 5.0456 C.3 1 noname 0.0004 32 N5 8.7081 -7.1019 5.5288 N.3 1 noname -0.3031 33 C25 9.4294 -7.7048 4.3642 C.3 1 noname -0.0018 34 C26 8.1618 -8.0448 6.5651 C.3 1 noname -0.0018 35 C27 9.8533 -9.2039 4.4656 C.3 1 noname -0.0403 36 C28 7.7151 -9.4409 6.0585 C.3 1 noname -0.0403 37 C29 8.8237 -10.1045 5.1971 C.3 1 noname -0.0509 38 H1 2.8870 2.4472 4.7804 H 1 noname 0.0500 39 H2 -0.3709 6.5051 7.3349 H 1 noname 0.0404 40 H3 0.1861 7.3538 5.8728 H 1 noname 0.0404 41 H4 -1.3859 6.5188 5.8728 H 1 noname 0.0404 42 H5 1.9833 2.6992 2.4934 H 1 noname 0.0583 43 H6 2.9570 4.3066 2.3129 H 1 noname 0.0583 44 H7 4.3519 5.0433 4.2602 H 1 noname 0.0284 45 H8 4.4734 3.8655 5.7308 H 1 noname 0.0284 46 H9 -2.2302 4.3170 6.7652 H 1 noname 0.0857 47 H10 2.4311 1.1447 4.8252 H 1 noname 0.0636 48 H11 6.4235 3.9784 4.0912 H 1 noname 0.0290 49 H12 5.6046 2.3050 4.3971 H 1 noname 0.0290 50 H13 -2.2238 -0.3347 6.1284 H 1 noname 0.0645 51 H14 6.0213 2.4694 2.0608 H 1 noname 0.0566 52 H15 5.2137 4.1758 2.0467 H 1 noname 0.0566 53 H16 -0.3687 -2.0077 5.8649 H 1 noname 0.0629 54 H17 1.2382 -3.2248 6.4545 H 1 noname 0.0846 55 H18 3.9135 0.0630 5.3405 H 1 noname 0.0631 56 H19 5.8836 -1.2302 6.0767 H 1 noname 0.0667 57 H20 5.1985 -5.3394 5.7535 H 1 noname 0.0573 58 H21 6.0608 -3.8529 4.9717 H 1 noname 0.0573 59 H22 8.0062 -4.3256 6.1382 H 1 noname 0.0303 60 H23 7.1451 -5.7342 7.0538 H 1 noname 0.0303 61 H24 6.8130 -6.6931 4.7892 H 1 noname 0.0431 62 H25 8.2041 -5.5221 4.2814 H 1 noname 0.0431 63 H26 8.7063 -7.6545 3.5501 H 1 noname 0.0430 64 H27 10.3576 -7.1365 4.3045 H 1 noname 0.0430 65 H28 8.9973 -8.2257 7.2413 H 1 noname 0.0430 66 H29 7.2588 -7.5574 6.9327 H 1 noname 0.0430 67 H30 9.8920 -9.5735 3.4409 H 1 noname 0.0279 68 H31 10.7502 -9.2195 5.0848 H 1 noname 0.0279 69 H32 7.5962 -10.0660 6.9435 H 1 noname 0.0279 70 H33 6.8682 -9.2707 5.3938 H 1 noname 0.0279 71 H34 8.2851 -10.6129 4.3974 H 1 noname 0.0267 72 H35 9.4170 -10.6811 5.9068 H 1 noname 0.0267 @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 33 35 1 40 34 36 1 41 35 37 1 42 36 37 1 43 6 38 1 44 8 39 1 45 8 40 1 46 8 41 1 47 10 42 1 48 10 43 1 49 11 44 1 50 11 45 1 51 12 46 1 52 14 47 1 53 16 48 1 54 16 49 1 55 18 50 1 56 20 51 1 57 20 52 1 58 21 53 1 59 23 54 1 60 24 55 1 61 26 56 1 62 29 57 1 63 29 58 1 64 30 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 34 66 1 72 35 67 1 73 35 68 1 74 36 69 1 75 36 70 1 76 37 71 1 77 37 72 1 @SUBSTRUCTURE 1 noname 1