@MOLECULE 72793904 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 4.0427 6.6841 -3.6537 O.3 1 noname -0.2684 2 O2 2.9537 2.3869 0.3698 O.2 1 noname -0.2932 3 O3 2.8635 14.7007 -6.7170 O.3 1 noname -0.3786 4 O4 0.1182 5.0843 -0.7512 O.2 1 noname -0.2834 5 O5 -1.5042 6.2617 3.5566 O.2 1 noname -0.2894 6 N1 2.8721 4.8454 0.2248 N.3 1 noname -0.0558 7 N2 -0.8238 5.4009 1.4457 N.3 1 noname 0.0785 8 N3 4.3978 13.2173 -4.6614 N.3 1 noname -0.2944 9 C1 1.7025 5.0342 1.1485 C.3 1 noname 0.0922 10 C2 3.1277 5.8205 -0.8792 C.3 1 noname 0.0354 11 C3 1.9269 6.2897 2.0386 C.3 1 noname -0.0203 12 C4 3.5663 4.9806 -1.9924 C.2 1 noname 0.0234 13 C5 3.0970 3.4559 -0.2620 C.2 1 noname 0.0229 14 C6 3.5207 3.6294 -1.6379 C.2 1 noname 0.0070 15 C7 0.8846 6.4776 3.1685 C.3 1 noname 0.0236 16 C8 0.2942 5.1670 0.4836 C.2 1 noname 0.0881 17 C9 3.9758 5.3747 -3.3019 C.2 1 noname 0.0238 18 C10 -0.5572 6.0544 2.7675 C.2 1 noname 0.0804 19 C11 3.8334 2.6070 -2.5704 C.2 1 noname -0.0266 20 C12 4.4451 14.7111 -4.6620 C.3 1 noname 0.0222 21 C13 3.3775 12.5539 -5.5321 C.3 1 noname 0.0222 22 C14 5.7746 12.6628 -4.7335 C.3 1 noname 0.0236 23 C15 4.2621 4.3520 -4.2600 C.2 1 noname -0.0117 24 C16 3.3143 15.4335 -5.5245 C.3 1 noname 0.0595 25 C17 3.1860 13.2847 -6.9101 C.3 1 noname 0.0595 26 C18 4.1964 2.9797 -3.8959 C.2 1 noname -0.0358 27 C19 5.7958 11.2320 -4.4216 C.2 1 noname -0.0476 28 C20 5.3510 7.1902 -3.3474 C.3 1 noname 0.0785 29 C21 5.4556 8.5859 -3.7200 C.2 1 noname -0.0426 30 C22 5.9418 10.8731 -3.0447 C.2 1 noname -0.0495 31 C23 5.5422 10.2831 -5.4678 C.2 1 noname -0.0495 32 C24 5.7632 9.5154 -2.6866 C.2 1 noname -0.0469 33 C25 5.3414 8.9346 -5.1124 C.2 1 noname -0.0469 34 H1 1.6558 4.1715 1.8265 H 1 noname 0.0569 35 H2 2.1962 6.3198 -1.1458 H 1 noname 0.0487 36 H3 3.8664 6.5887 -0.6505 H 1 noname 0.0487 37 H4 1.9473 7.1809 1.4113 H 1 noname 0.0292 38 H5 2.9085 6.2258 2.5081 H 1 noname 0.0292 39 H6 0.8813 7.5190 3.4903 H 1 noname 0.0361 40 H7 1.1463 5.8876 4.0468 H 1 noname 0.0361 41 H8 -1.7257 5.1289 1.2142 H 1 noname 0.1400 42 H9 3.7989 1.6250 -2.2970 H 1 noname 0.0630 43 H10 4.4080 15.0761 -3.6356 H 1 noname 0.0454 44 H11 5.4064 14.9748 -5.1031 H 1 noname 0.0454 45 H12 2.4232 12.5128 -5.0070 H 1 noname 0.0454 46 H13 3.6689 11.5219 -5.7276 H 1 noname 0.0454 47 H14 6.1789 12.8228 -5.7330 H 1 noname 0.0481 48 H15 6.3544 13.2401 -4.0133 H 1 noname 0.0481 49 H16 4.5158 4.6100 -5.2136 H 1 noname 0.0650 50 H17 2.3841 12.8023 -7.4689 H 1 noname 0.0579 51 H18 4.1410 13.2403 -7.4337 H 1 noname 0.0579 52 H19 2.4574 15.6543 -4.8881 H 1 noname 0.0579 53 H20 3.6716 16.4181 -5.8261 H 1 noname 0.0579 54 H21 4.4099 2.2597 -4.5861 H 1 noname 0.0623 55 H22 5.5407 7.0842 -2.2792 H 1 noname 0.0623 56 H23 6.0431 6.5804 -3.9280 H 1 noname 0.0623 57 H24 6.1681 11.5757 -2.3407 H 1 noname 0.0626 58 H25 5.5081 10.5773 -6.4439 H 1 noname 0.0626 59 H26 5.8524 9.2119 -1.7169 H 1 noname 0.0626 60 H27 5.1228 8.2300 -5.8168 H 1 noname 0.0626 @BOND 1 1 17 1 2 1 28 1 3 2 13 2 4 3 24 1 5 3 25 1 6 4 16 2 7 5 18 2 8 9 6 1 9 6 10 1 10 6 13 1 11 7 16 1 12 7 18 1 13 7 41 1 14 8 20 1 15 8 21 1 16 8 22 1 17 9 11 1 18 9 16 1 19 9 34 1 20 10 12 1 21 10 35 1 22 10 36 1 23 11 15 1 24 11 37 1 25 11 38 1 26 12 14 2 27 12 17 1 28 13 14 1 29 14 19 1 30 15 18 1 31 15 39 1 32 15 40 1 33 17 23 2 34 19 26 2 35 19 42 1 36 20 24 1 37 20 43 1 38 20 44 1 39 21 25 1 40 21 45 1 41 21 46 1 42 22 27 1 43 22 47 1 44 22 48 1 45 23 26 1 46 23 49 1 47 24 52 1 48 24 53 1 49 25 50 1 50 25 51 1 51 26 54 1 52 27 30 2 53 27 31 1 54 28 29 1 55 28 55 1 56 28 56 1 57 29 32 2 58 29 33 1 59 30 32 1 60 30 57 1 61 31 33 2 62 31 58 1 63 32 59 1 64 33 60 1 @SUBSTRUCTURE 1 noname 1