@MOLECULE 50343758 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 7.9162 -6.1344 4.3661 O.2 1 noname -0.2747 2 C1 7.0928 -5.2545 4.0340 C.2 1 noname 0.0382 3 N1 7.3787 -3.9604 4.2321 N.3 1 noname -0.1343 4 N2 5.9242 -5.6054 3.4801 N.3 1 noname -0.0587 5 C2 6.4959 -3.0172 3.8761 C.2 1 noname -0.0036 6 C3 5.8355 -6.7807 2.7062 C.3 1 noname 0.0011 7 C4 6.9947 -1.7387 3.4781 C.2 1 noname -0.0223 8 C5 5.1009 -3.3434 3.9146 C.2 1 noname -0.0223 9 C6 4.4032 -6.9477 2.1948 C.3 1 noname -0.0521 10 C7 6.0533 -0.7307 3.0972 C.2 1 noname -0.0121 11 C8 4.1739 -2.3289 3.5323 C.2 1 noname -0.0121 12 C9 4.6459 -1.0193 3.1206 C.2 1 noname -0.0185 13 C10 3.7177 0.0034 2.7197 C.2 1 noname 0.0740 14 N3 2.3927 -0.2942 2.7244 N.2 1 noname -0.2282 15 N4 4.0538 1.2771 2.3295 N.2 1 noname -0.2407 16 C11 1.4040 0.5784 2.4239 C.2 1 noname 0.0584 17 C12 3.1077 2.1909 1.9433 C.2 1 noname 0.0442 18 N5 0.1253 0.1204 2.6574 N.3 1 noname -0.0890 19 C13 1.7726 1.8798 2.0068 C.2 1 noname 0.0159 20 C14 3.2624 3.5357 1.4003 C.3 1 noname 0.1110 21 C15 -0.7186 -0.4115 1.5865 C.3 1 noname 0.0281 22 C16 -0.2886 0.0201 4.0530 C.3 1 noname 0.0281 23 C17 0.9551 3.0246 1.6193 C.3 1 noname 0.0781 24 O2 1.9125 3.9812 1.1230 O.3 1 noname -0.3638 25 C18 4.0731 3.4724 0.0987 C.3 1 noname 0.0102 26 C19 3.9630 4.4816 2.3841 C.3 1 noname -0.0299 27 C20 -1.4530 -1.7383 2.0066 C.3 1 noname 0.0599 28 C21 -0.5912 -1.4646 4.4099 C.3 1 noname 0.0599 29 C22 3.3396 2.5940 -0.9168 C.3 1 noname 0.0624 30 O3 -1.0379 -2.3022 3.2885 O.3 1 noname -0.3786 31 O4 4.0897 2.5355 -2.1211 O.3 1 noname -0.3902 32 C23 1.9598 3.1896 -1.2038 C.3 1 noname -0.0362 33 C24 3.1777 1.1830 -0.3477 C.3 1 noname -0.0362 34 H1 8.2595 -3.6960 4.6496 H 1 noname 0.1384 35 H2 5.1317 -5.0003 3.6415 H 1 noname 0.1323 36 H3 6.4851 -6.6105 1.8477 H 1 noname 0.0430 37 H4 6.0472 -7.5973 3.3965 H 1 noname 0.0430 38 H5 8.0659 -1.5375 3.4653 H 1 noname 0.0639 39 H6 4.7563 -4.3300 4.2243 H 1 noname 0.0639 40 H7 3.7219 -7.0271 3.0419 H 1 noname 0.0243 41 H8 4.1305 -6.0835 1.5891 H 1 noname 0.0243 42 H9 4.3367 -7.8514 1.5891 H 1 noname 0.0243 43 H10 6.4070 0.2535 2.7902 H 1 noname 0.0630 44 H11 3.1077 -2.5539 3.5546 H 1 noname 0.0630 45 H12 -1.4825 0.3500 1.4297 H 1 noname 0.0459 46 H13 -0.0251 -0.6613 0.7835 H 1 noname 0.0459 47 H14 0.5762 0.3338 4.6376 H 1 noname 0.0459 48 H15 -1.2235 0.5765 4.1213 H 1 noname 0.0459 49 H16 0.3229 2.7228 0.7842 H 1 noname 0.0620 50 H17 0.5054 3.4410 2.5206 H 1 noname 0.0620 51 H18 4.0886 4.4816 -0.3129 H 1 noname 0.0329 52 H19 5.0089 2.9654 0.3340 H 1 noname 0.0329 53 H20 3.7367 4.1761 3.4056 H 1 noname 0.0264 54 H21 5.0402 4.4407 2.2228 H 1 noname 0.0264 55 H22 3.6099 5.5001 2.2228 H 1 noname 0.0264 56 H23 -2.5030 -1.4870 2.1561 H 1 noname 0.0580 57 H24 -1.1731 -2.5007 1.2796 H 1 noname 0.0580 58 H25 0.3541 -1.9101 4.7200 H 1 noname 0.0580 59 H26 -1.4395 -1.4546 5.0943 H 1 noname 0.0580 60 H27 4.2390 1.6180 -2.3609 H 1 noname 0.2108 61 H28 1.4552 3.4074 -0.2625 H 1 noname 0.0259 62 H29 2.0733 4.1099 -1.7767 H 1 noname 0.0259 63 H30 1.3679 2.4757 -1.7767 H 1 noname 0.0259 64 H31 3.1828 1.2277 0.7413 H 1 noname 0.0259 65 H32 2.2333 0.7595 -0.6896 H 1 noname 0.0259 66 H33 4.0017 0.5566 -0.6896 H 1 noname 0.0259 @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 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 20 17 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 27 1 29 22 28 1 30 23 24 1 31 25 29 1 32 27 30 1 33 28 30 1 34 29 31 1 35 29 32 1 36 29 33 1 37 3 34 1 38 4 35 1 39 6 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 9 42 1 46 10 43 1 47 11 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 26 55 1 59 27 56 1 60 27 57 1 61 28 58 1 62 28 59 1 63 31 60 1 64 32 61 1 65 32 62 1 66 32 63 1 67 33 64 1 68 33 65 1 69 33 66 1 @SUBSTRUCTURE 1 noname 1