@MOLECULE 178254 70 75 1 SMALL USER_CHARGES @ATOM 1 O1 6.1793 0.8409 -4.8091 O.2 1 noname -0.2885 2 C1 5.9434 2.0030 -4.4136 C.2 1 noname 0.0377 3 N1 6.6119 3.2022 -4.9274 N.3 1 noname -0.0628 4 C2 4.9531 2.3433 -3.3667 C.2 1 noname 0.0420 5 C3 5.9376 3.7460 -6.1274 C.3 1 noname 0.0351 6 C4 7.7634 3.7714 -4.3459 C.3 1 noname -0.0053 7 C5 3.8407 3.1165 -3.8188 C.2 1 noname 0.1075 8 C6 5.0324 1.9529 -1.9684 C.2 1 noname 0.0737 9 C7 4.5637 4.3846 -5.8121 C.3 1 noname 0.0843 10 O2 3.6174 3.5178 -5.1445 O.3 1 noname -0.2253 11 N2 2.8499 3.4012 -2.9270 N.2 1 noname -0.2069 12 N3 3.9661 2.3275 -1.2113 N.2 1 noname -0.2357 13 C8 6.0647 1.1701 -1.2835 C.2 1 noname -0.0273 14 C9 3.9418 4.9200 -7.1035 C.3 1 noname -0.0342 15 C10 4.8510 5.5201 -4.8277 C.3 1 noname -0.0342 16 C11 2.8660 3.0112 -1.6166 C.2 1 noname 0.1039 17 C12 5.9318 0.7462 0.1075 C.2 1 noname -0.0200 18 C13 7.2082 0.7673 -2.0251 C.2 1 noname -0.0200 19 N4 1.8453 3.2560 -0.7152 N.3 1 noname -0.0527 20 C14 6.9279 -0.0859 0.7090 C.2 1 noname -0.0248 21 C15 8.1900 -0.0479 -1.4361 C.2 1 noname -0.0248 22 C16 1.1532 4.5393 -0.7959 C.3 1 noname 0.0325 23 C17 1.5316 2.2509 0.3196 C.3 1 noname 0.0325 24 C18 8.0670 -0.4600 -0.0634 C.2 1 noname -0.0064 25 C19 0.4609 4.9337 0.5635 C.3 1 noname 0.0713 26 C20 0.7974 2.8797 1.5656 C.3 1 noname 0.0713 27 N5 9.1010 -1.1804 0.5018 N.3 1 noname -0.1235 28 O3 1.1535 4.2809 1.6582 O.3 1 noname -0.3721 29 C21 -0.9524 4.3360 0.6928 C.3 1 noname -0.0229 30 C22 -0.7285 2.9677 1.3731 C.3 1 noname -0.0229 31 C23 10.4581 -0.8032 0.2032 C.2 1 noname 0.1257 32 O4 10.6431 0.3571 -0.2233 O.2 1 noname -0.2532 33 N6 11.6077 -1.6281 0.3485 N.3 1 noname -0.0994 34 C24 12.8291 -1.3193 -0.1957 C.2 1 noname 0.0367 35 N7 13.8693 -2.0540 0.3267 N.2 1 noname -0.2306 36 C25 13.0902 -0.3438 -1.2257 C.2 1 noname -0.0020 37 C26 15.1865 -1.9284 -0.0523 C.2 1 noname 0.0031 38 C27 14.4449 -0.1951 -1.6412 C.2 1 noname -0.0347 39 C28 15.4904 -0.9752 -1.0620 C.2 1 noname -0.0294 40 H1 6.5856 4.5485 -6.4797 H 1 noname 0.0465 41 H2 5.7458 2.8816 -6.7631 H 1 noname 0.0465 42 H3 7.6802 3.7303 -3.2598 H 1 noname 0.0399 43 H4 8.6445 3.2141 -4.6642 H 1 noname 0.0399 44 H5 7.8558 4.8098 -4.6642 H 1 noname 0.0399 45 H6 3.6381 4.0845 -7.7341 H 1 noname 0.0260 46 H7 3.0703 5.5285 -6.8620 H 1 noname 0.0260 47 H8 4.6740 5.5285 -7.6343 H 1 noname 0.0260 48 H9 4.7570 5.1488 -3.8073 H 1 noname 0.0260 49 H10 5.8631 5.8919 -4.9873 H 1 noname 0.0260 50 H11 4.1375 6.3286 -4.9873 H 1 noname 0.0260 51 H12 5.0754 1.0559 0.7064 H 1 noname 0.0630 52 H13 7.3338 1.0879 -3.0593 H 1 noname 0.0630 53 H14 6.8207 -0.4289 1.7380 H 1 noname 0.0639 54 H15 9.0421 -0.3588 -2.0406 H 1 noname 0.0639 55 H16 1.9413 5.2678 -0.9866 H 1 noname 0.0462 56 H17 0.3652 4.3835 -1.5328 H 1 noname 0.0462 57 H18 0.8318 1.5654 -0.1584 H 1 noname 0.0462 58 H19 2.5011 1.8890 0.6620 H 1 noname 0.0462 59 H20 0.4797 6.0198 0.6529 H 1 noname 0.0616 60 H21 1.0840 2.3133 2.4516 H 1 noname 0.0616 61 H22 8.8735 -1.9536 1.1104 H 1 noname 0.1385 62 H23 -1.5182 4.9638 1.3811 H 1 noname 0.0294 63 H24 -1.3300 4.1523 -0.3131 H 1 noname 0.0294 64 H25 -1.0206 2.1909 0.6664 H 1 noname 0.0294 65 H26 -1.1873 3.0061 2.3611 H 1 noname 0.0294 66 H27 11.5531 -2.4898 0.8724 H 1 noname 0.1400 67 H28 12.2968 0.2560 -1.6716 H 1 noname 0.0656 68 H29 15.9469 -2.5496 0.4211 H 1 noname 0.0839 69 H30 14.6864 0.5304 -2.4181 H 1 noname 0.0624 70 H31 16.5212 -0.8429 -1.3909 H 1 noname 0.0638 @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 7 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 9 10 1 16 11 16 2 17 12 16 1 18 13 17 2 19 13 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 29 30 1 36 31 32 2 37 31 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 35 37 1 42 36 38 2 43 37 39 2 44 38 39 1 45 5 40 1 46 5 41 1 47 6 42 1 48 6 43 1 49 6 44 1 50 14 45 1 51 14 46 1 52 14 47 1 53 15 48 1 54 15 49 1 55 15 50 1 56 17 51 1 57 18 52 1 58 20 53 1 59 21 54 1 60 22 55 1 61 22 56 1 62 23 57 1 63 23 58 1 64 25 59 1 65 26 60 1 66 27 61 1 67 29 62 1 68 29 63 1 69 30 64 1 70 30 65 1 71 33 66 1 72 36 67 1 73 37 68 1 74 38 69 1 75 39 70 1 @SUBSTRUCTURE 1 noname 1