@MOLECULE 245530 65 70 1 SMALL USER_CHARGES @ATOM 1 O1 5.7561 4.6134 3.6942 O.2 1 noname -0.2510 2 C1 4.7767 3.9544 4.1055 C.2 1 noname 0.1303 3 N1 4.7364 2.5976 4.1764 N.3 1 noname -0.1046 4 N2 3.6204 4.4943 4.5375 N.3 1 noname -0.1055 5 C2 3.5237 2.2752 4.7052 C.2 1 noname 0.0296 6 C3 5.7438 1.6457 3.7435 C.3 1 noname 0.0235 7 C4 2.8276 3.4764 4.8848 C.2 1 noname 0.0324 8 C5 3.3076 5.8673 4.6093 C.3 1 noname 0.0008 9 C6 2.9108 1.0515 5.0708 C.2 1 noname 0.0152 10 C7 5.7745 1.3691 2.2318 C.3 1 noname -0.0365 11 C8 7.2352 2.0257 3.7089 C.3 1 noname -0.0365 12 C9 1.4977 3.5238 5.3494 C.2 1 noname 0.0271 13 C10 1.5426 1.1205 5.5278 C.2 1 noname 0.0415 14 C11 3.5598 -0.2049 5.0599 C.2 1 noname -0.0108 15 C12 7.2447 1.8001 2.1918 C.3 1 noname -0.0503 16 N3 0.9117 2.3276 5.6367 N.2 1 noname -0.2398 17 C13 0.8041 -0.0235 5.9110 C.2 1 noname -0.0078 18 C14 2.8802 -1.3875 5.4842 C.2 1 noname -0.0326 19 C15 1.5019 -1.2541 5.8789 C.2 1 noname -0.0274 20 C16 3.5785 -2.6760 5.5249 C.2 1 noname -0.0208 21 C17 2.9092 -3.8640 5.9625 C.2 1 noname 0.0165 22 C18 4.9634 -2.7936 5.1530 C.2 1 noname -0.0199 23 N4 3.6002 -5.0409 5.9874 N.2 1 noname -0.2232 24 C19 5.6828 -4.0051 5.1905 C.2 1 noname 0.0074 25 C20 4.9178 -5.1321 5.6072 C.2 1 noname 0.0575 26 O2 5.5107 -6.3499 5.6681 O.3 1 noname -0.2422 27 C21 5.3086 -7.0061 4.4122 C.3 1 noname 0.0563 28 C22 5.9554 -8.3721 4.5213 C.3 1 noname -0.0161 29 C23 5.8686 -9.0785 3.1609 C.3 1 noname 0.0004 30 N5 6.4518 -10.4176 3.2061 N.3 1 noname -0.3031 31 C24 6.2653 -11.0813 1.9318 C.3 1 noname -0.0017 32 C25 7.9110 -10.4603 3.3479 C.3 1 noname -0.0017 33 C26 7.0936 -12.3400 2.0970 C.3 1 noname -0.0392 34 C27 8.2773 -11.8970 2.9655 C.3 1 noname -0.0392 35 H1 5.3972 0.9347 4.4934 H 1 noname 0.0476 36 H2 3.2386 6.1701 5.6541 H 1 noname 0.0404 37 H3 4.0889 6.4443 4.1146 H 1 noname 0.0404 38 H4 2.3534 6.0488 4.1146 H 1 noname 0.0404 39 H5 5.6796 0.3018 2.0316 H 1 noname 0.0283 40 H6 5.1485 2.0820 1.6951 H 1 noname 0.0283 41 H7 7.3718 3.0814 3.9433 H 1 noname 0.0283 42 H8 7.8390 1.2726 4.2152 H 1 noname 0.0283 43 H9 0.9422 4.4523 5.4817 H 1 noname 0.0857 44 H10 4.5942 -0.2623 4.7211 H 1 noname 0.0636 45 H11 7.8847 0.9564 1.9334 H 1 noname 0.0268 46 H12 7.3522 2.7475 1.6637 H 1 noname 0.0268 47 H13 -0.2412 0.0394 6.2133 H 1 noname 0.0645 48 H14 0.9488 -2.1460 6.1735 H 1 noname 0.0629 49 H15 1.8661 -3.8724 6.2789 H 1 noname 0.0846 50 H16 5.5031 -1.9067 4.8210 H 1 noname 0.0631 51 H17 6.7373 -4.0650 4.9212 H 1 noname 0.0667 52 H18 4.2326 -7.1453 4.3074 H 1 noname 0.0573 53 H19 5.8580 -6.4265 3.6704 H 1 noname 0.0573 54 H20 7.0122 -8.2015 4.7267 H 1 noname 0.0303 55 H21 5.3504 -8.9489 5.2209 H 1 noname 0.0303 56 H22 4.8112 -9.2313 2.9445 H 1 noname 0.0431 57 H23 6.4913 -8.5156 2.4656 H 1 noname 0.0431 58 H24 5.2138 -11.3578 1.8549 H 1 noname 0.0430 59 H25 6.7219 -10.4561 1.1645 H 1 noname 0.0430 60 H26 8.3287 -9.7848 2.6014 H 1 noname 0.0430 61 H27 8.1380 -10.3132 4.4038 H 1 noname 0.0430 62 H28 6.5019 -13.0538 2.6701 H 1 noname 0.0280 63 H29 7.4786 -12.6152 1.1151 H 1 noname 0.0280 64 H30 9.1662 -11.8631 2.3354 H 1 noname 0.0280 65 H31 8.2758 -12.4997 3.8737 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 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 15 1 17 12 16 2 18 13 17 2 19 13 16 1 20 14 18 1 21 17 19 1 22 18 20 1 23 18 19 2 24 20 21 2 25 20 22 1 26 21 23 1 27 22 24 2 28 23 25 2 29 24 25 1 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 30 32 1 37 31 33 1 38 32 34 1 39 33 34 1 40 6 35 1 41 8 36 1 42 8 37 1 43 8 38 1 44 10 39 1 45 10 40 1 46 11 41 1 47 11 42 1 48 12 43 1 49 14 44 1 50 15 45 1 51 15 46 1 52 17 47 1 53 19 48 1 54 21 49 1 55 22 50 1 56 24 51 1 57 27 52 1 58 27 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 31 58 1 64 31 59 1 65 32 60 1 66 32 61 1 67 33 62 1 68 33 63 1 69 34 64 1 70 34 65 1 @SUBSTRUCTURE 1 noname 1