@MOLECULE 67501411 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 1.5840 8.5877 0.1286 O.2 1 noname -0.2981 2 N1 0.1505 2.5962 -1.4805 N.3 1 noname 0.0251 3 N2 -0.5314 1.6025 -0.9530 N.2 1 noname -0.3110 4 N3 0.1576 -1.1294 -4.3349 N.3 1 noname -0.0288 5 N4 1.2670 2.8038 -3.6696 N.2 1 noname -0.2633 6 N5 0.3771 -3.2951 -4.2213 N.2 1 noname -0.2240 7 N6 0.0393 -5.5478 -7.8862 N.3 1 noname -0.0078 8 N7 -0.6810 -4.6965 -8.5410 N.2 1 noname -0.2908 9 N8 1.6230 7.6643 2.1729 N.3 1 noname -0.0886 10 C1 0.0878 0.8748 -2.9075 C.2 1 noname -0.0003 11 C2 -0.6230 0.5222 -1.7580 C.2 1 noname 0.0365 12 C3 -1.3125 -0.7358 -1.4869 C.3 1 noname 0.0577 13 C4 0.5358 2.1737 -2.6916 C.2 1 noname 0.1053 14 C5 0.4191 0.2024 -4.1205 C.2 1 noname 0.0172 15 C6 0.4392 3.8349 -0.9064 C.2 1 noname -0.0026 16 C7 -2.7990 -0.4619 -1.2496 C.3 1 noname -0.0571 17 C8 -0.7095 -1.3900 -0.2422 C.3 1 noname -0.0571 18 C9 0.6233 3.9479 0.5166 C.2 1 noname -0.0251 19 C10 1.1532 0.9240 -5.1297 C.2 1 noname -0.0409 20 C11 0.5925 5.0208 -1.7269 C.2 1 noname -0.0301 21 C12 0.4610 2.7660 1.3583 C.3 1 noname 0.0127 22 C13 1.5748 2.2475 -4.8748 C.2 1 noname 0.0039 23 C14 0.9636 5.2038 1.1209 C.2 1 noname -0.0185 24 C15 -0.4982 -1.6450 -5.3945 C.2 1 noname -0.0544 25 C16 0.6481 -2.1440 -3.5916 C.2 1 noname -0.0351 26 C17 1.1143 6.3536 0.2719 C.2 1 noname -0.0325 27 C18 0.9321 6.2842 -1.1506 C.2 1 noname -0.0226 28 C19 -0.2372 -3.0108 -5.3878 C.2 1 noname 0.0313 29 C20 1.8057 2.0489 1.4952 C.3 1 noname -0.0612 30 C21 -0.3875 -3.8966 -6.4939 C.2 1 noname 0.0224 31 C22 1.4477 7.5742 0.8475 C.2 1 noname 0.0028 32 C23 0.2549 -5.1202 -6.6375 C.2 1 noname -0.0472 33 C24 -0.9658 -3.6572 -7.7409 C.2 1 noname 0.0349 34 C25 0.5296 -6.7592 -8.4155 C.3 1 noname -0.0350 35 H1 -1.1980 -1.4042 -2.3402 H 1 noname 0.0363 36 H2 -3.3138 -1.4011 -1.0472 H 1 noname 0.0237 37 H3 -3.2286 0.0041 -2.1363 H 1 noname 0.0237 38 H4 -2.9136 0.2065 -0.3962 H 1 noname 0.0237 39 H5 -1.2242 -2.3292 -0.0397 H 1 noname 0.0237 40 H6 -0.8241 -0.7216 0.6112 H 1 noname 0.0237 41 H7 0.3495 -1.5852 -0.4112 H 1 noname 0.0237 42 H8 1.3671 0.4809 -6.0232 H 1 noname 0.0659 43 H9 0.4554 4.9520 -2.7353 H 1 noname 0.0643 44 H10 -0.2651 2.0926 0.9029 H 1 noname 0.0314 45 H11 0.1082 3.0678 2.3444 H 1 noname 0.0314 46 H12 2.0968 2.7738 -5.5754 H 1 noname 0.0840 47 H13 1.0956 5.2788 2.1295 H 1 noname 0.0634 48 H14 -1.0713 -1.1350 -6.0667 H 1 noname 0.0819 49 H15 1.1405 -2.0503 -2.7032 H 1 noname 0.1019 50 H16 1.0420 7.1137 -1.7340 H 1 noname 0.0631 51 H17 1.6845 1.1666 2.1236 H 1 noname 0.0234 52 H18 2.1585 1.7471 0.5091 H 1 noname 0.0234 53 H19 2.5318 2.7223 1.9505 H 1 noname 0.0234 54 H20 0.7937 -5.6050 -5.9198 H 1 noname 0.0816 55 H21 -1.5107 -2.8347 -7.9998 H 1 noname 0.0863 56 H22 1.5173 6.8779 2.7307 H 1 noname 0.1274 57 H23 1.8557 8.5161 2.5745 H 1 noname 0.1274 58 H24 -0.3068 -7.3825 -8.7316 H 1 noname 0.0453 59 H25 1.1048 -7.2830 -7.6519 H 1 noname 0.0453 60 H26 1.1700 -6.5487 -9.2721 H 1 noname 0.0453 @BOND 1 1 31 2 2 2 3 1 3 2 13 1 4 2 15 1 5 3 11 2 6 4 14 1 7 4 24 1 8 4 25 1 9 5 13 2 10 5 22 1 11 6 25 2 12 6 28 1 13 7 8 1 14 7 32 1 15 7 34 1 16 8 33 2 17 9 31 1 18 9 56 1 19 9 57 1 20 10 11 1 21 10 13 1 22 10 14 2 23 11 12 1 24 12 16 1 25 12 17 1 26 12 35 1 27 14 19 1 28 15 18 2 29 15 20 1 30 16 36 1 31 16 37 1 32 16 38 1 33 17 39 1 34 17 40 1 35 17 41 1 36 18 21 1 37 18 23 1 38 19 22 2 39 19 42 1 40 20 27 2 41 20 43 1 42 21 29 1 43 21 44 1 44 21 45 1 45 22 46 1 46 23 26 2 47 23 47 1 48 24 28 2 49 24 48 1 50 25 49 1 51 26 27 1 52 26 31 1 53 27 50 1 54 28 30 1 55 29 51 1 56 29 52 1 57 29 53 1 58 30 32 2 59 30 33 1 60 32 54 1 61 33 55 1 62 34 58 1 63 34 59 1 64 34 60 1 @SUBSTRUCTURE 1 noname 1