@MOLECULE 178449 80 85 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3650 2.1400 -7.5433 F 1 noname -0.1579 2 C1 0.8613 1.8563 -7.2143 C.2 1 noname 0.0542 3 C2 1.6897 1.2017 -8.1184 C.2 1 noname 0.0417 4 C3 1.3431 2.2079 -5.9588 C.2 1 noname 0.0296 5 N1 1.2253 0.8627 -9.3287 N.3 1 noname -0.1106 6 C4 3.0000 0.8986 -7.7669 C.2 1 noname -0.0111 7 C5 2.6534 1.9049 -5.6073 C.2 1 noname -0.0137 8 C6 2.0606 0.8052 -10.3749 C.2 1 noname 0.1280 9 C7 3.4818 1.2502 -6.5113 C.2 1 noname -0.0241 10 C8 3.1352 2.2565 -4.3518 C.2 1 noname 0.0740 11 O1 3.2731 1.0677 -10.2218 O.2 1 noname -0.2528 12 N2 1.5961 0.4662 -11.5853 N.3 1 noname -0.0976 13 N3 2.3168 2.3241 -3.2726 N.2 1 noname -0.2347 14 C9 4.4829 2.5557 -4.1457 C.2 1 noname 0.0430 15 C10 2.4314 0.4087 -12.6315 C.2 1 noname 0.0324 16 C11 2.7241 2.6641 -2.0126 C.2 1 noname 0.1041 17 C12 5.3270 2.4903 -5.3490 C.2 1 noname 0.0384 18 C13 4.9617 2.8615 -2.8487 C.2 1 noname 0.1077 19 N4 1.9669 0.0698 -13.8419 N.2 1 noname -0.2149 20 C14 3.7797 0.7006 -12.4612 C.2 1 noname 0.0512 21 N5 4.0592 2.9007 -1.8146 N.2 1 noname -0.2059 22 N6 1.7626 2.7658 -1.0097 N.3 1 noname -0.0527 23 O2 5.4027 1.4952 -6.1018 O.2 1 noname -0.2883 24 N7 6.0702 3.7416 -5.5551 N.3 1 noname -0.0608 25 O3 6.3096 3.0476 -2.5231 O.3 1 noname -0.2253 26 C15 2.8022 0.0122 -14.8881 C.2 1 noname 0.0272 27 N8 4.6150 0.6431 -13.5074 N.2 1 noname -0.2389 28 C16 0.4493 3.3174 -1.3701 C.3 1 noname 0.0325 29 C17 2.0627 2.2833 0.3469 C.3 1 noname 0.0325 30 C18 7.3378 3.5572 -4.8465 C.3 1 noname 0.0353 31 C19 5.6518 4.8763 -6.2800 C.3 1 noname 0.0034 32 C20 7.1742 3.8990 -3.3319 C.3 1 noname 0.0843 33 C21 4.1505 0.3041 -14.7178 C.2 1 noname 0.0554 34 C22 -0.3927 3.7813 -0.1218 C.3 1 noname 0.0713 35 C23 1.0573 2.8639 1.4208 C.3 1 noname 0.0713 36 C24 6.0902 4.7393 -7.7394 C.3 1 noname -0.0519 37 C25 8.5543 3.9921 -2.6781 C.3 1 noname -0.0342 38 C26 6.4897 5.2673 -3.3176 C.3 1 noname -0.0342 39 N9 4.9858 0.2466 -15.7640 N.3 1 noname -0.0952 40 O4 0.5264 4.1249 0.9414 O.3 1 noname -0.3721 41 C27 -1.2034 2.6429 0.5238 C.3 1 noname -0.0229 42 C28 -0.2356 2.0366 1.5624 C.3 1 noname -0.0229 43 C29 5.5731 1.5124 -15.9667 C.3 1 noname -0.0073 44 C30 5.9950 -0.7042 -15.5079 C.3 1 noname -0.0073 45 H1 0.6935 2.7213 -5.2499 H 1 noname 0.0660 46 H2 0.2456 0.6506 -9.4524 H 1 noname 0.1386 47 H3 3.6496 0.3853 -8.4758 H 1 noname 0.0640 48 H4 4.5092 1.0126 -6.2357 H 1 noname 0.0630 49 H5 0.6164 0.2541 -11.7090 H 1 noname 0.1401 50 H6 4.1891 0.9795 -11.4903 H 1 noname 0.0874 51 H7 2.3928 -0.2667 -15.8590 H 1 noname 0.0874 52 H8 0.6759 4.2077 -1.9567 H 1 noname 0.0462 53 H9 -0.0834 2.4839 -1.8281 H 1 noname 0.0462 54 H10 1.9077 1.2054 0.3010 H 1 noname 0.0462 55 H11 3.0514 2.6826 0.5733 H 1 noname 0.0462 56 H12 7.5600 2.4928 -4.9234 H 1 noname 0.0465 57 H13 8.0201 4.2890 -5.2790 H 1 noname 0.0465 58 H14 4.5625 4.8531 -6.2488 H 1 noname 0.0433 59 H15 6.1919 5.7148 -5.8403 H 1 noname 0.0433 60 H16 -1.0232 4.6164 -0.4272 H 1 noname 0.0616 61 H17 1.6018 2.9615 2.3600 H 1 noname 0.0616 62 H18 6.1678 3.6833 -7.9979 H 1 noname 0.0243 63 H19 5.3551 5.2186 -8.3861 H 1 noname 0.0243 64 H20 7.0599 5.2186 -7.8741 H 1 noname 0.0243 65 H21 8.4439 3.9846 -1.5937 H 1 noname 0.0260 66 H22 9.1610 3.1410 -2.9873 H 1 noname 0.0260 67 H23 9.0412 4.9169 -2.9873 H 1 noname 0.0260 68 H24 6.3314 5.5836 -2.2866 H 1 noname 0.0260 69 H25 7.1209 5.9947 -3.8281 H 1 noname 0.0260 70 H26 5.5290 5.1983 -3.8281 H 1 noname 0.0260 71 H27 -2.0381 3.0905 1.0632 H 1 noname 0.0294 72 H28 -1.3903 1.8895 -0.2414 H 1 noname 0.0294 73 H29 -0.0124 1.0153 1.2539 H 1 noname 0.0294 74 H30 -0.6467 2.2290 2.5534 H 1 noname 0.0294 75 H31 5.7866 1.9725 -15.0019 H 1 noname 0.0398 76 H32 6.5006 1.3969 -16.5274 H 1 noname 0.0398 77 H33 4.8860 2.1461 -16.5274 H 1 noname 0.0398 78 H34 6.1193 -0.8212 -14.4313 H 1 noname 0.0398 79 H35 5.7127 -1.6610 -15.9472 H 1 noname 0.0398 80 H36 6.9333 -0.3654 -15.9472 H 1 noname 0.0398 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 29 35 1 38 30 32 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 40 1 47 39 43 1 48 39 44 1 49 41 42 1 50 4 45 1 51 5 46 1 52 6 47 1 53 9 48 1 54 12 49 1 55 20 50 1 56 26 51 1 57 28 52 1 58 28 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 30 57 1 63 31 58 1 64 31 59 1 65 34 60 1 66 35 61 1 67 36 62 1 68 36 63 1 69 36 64 1 70 37 65 1 71 37 66 1 72 37 67 1 73 38 68 1 74 38 69 1 75 38 70 1 76 41 71 1 77 41 72 1 78 42 73 1 79 42 74 1 80 43 75 1 81 43 76 1 82 43 77 1 83 44 78 1 84 44 79 1 85 44 80 1 @SUBSTRUCTURE 1 noname 1