@MOLECULE 178456 79 84 1 SMALL USER_CHARGES @ATOM 1 F1 3.9907 5.1744 4.2908 F 1 noname -0.1579 2 C1 4.2825 5.3632 3.0371 C.2 1 noname 0.0542 3 C2 5.3987 6.2187 2.6653 C.2 1 noname 0.0417 4 C3 3.5124 4.7347 2.0194 C.2 1 noname 0.0296 5 N1 6.1498 6.9677 3.5384 N.3 1 noname -0.1114 6 C4 5.8133 6.3665 1.3099 C.2 1 noname -0.0111 7 C5 3.8621 4.9564 0.6368 C.2 1 noname -0.0137 8 C6 5.5668 7.4659 4.7246 C.2 1 noname 0.1219 9 C7 5.0365 5.7216 0.3100 C.2 1 noname -0.0241 10 C8 3.0680 4.3993 -0.4371 C.2 1 noname 0.0741 11 O1 4.3191 7.4558 4.7999 O.2 1 noname -0.2541 12 N2 6.2778 7.9728 5.8292 N.3 1 noname -0.1234 13 N3 2.5326 3.1764 -0.1656 N.2 1 noname -0.2341 14 C9 2.7859 4.9783 -1.7201 C.2 1 noname 0.0434 15 C10 5.6358 8.1952 7.0271 C.2 1 noname -0.0087 16 C11 1.7631 2.4701 -1.0164 C.2 1 noname 0.1044 17 C12 3.2508 6.3290 -2.1255 C.2 1 noname 0.0385 18 C13 1.9894 4.2330 -2.6264 C.2 1 noname 0.1078 19 C14 6.4806 8.8626 7.9628 C.2 1 noname -0.0213 20 C15 4.2712 7.8147 7.3579 C.2 1 noname -0.0213 21 N4 1.5297 3.0150 -2.2381 N.2 1 noname -0.2053 22 N5 1.2122 1.2812 -0.6269 N.3 1 noname -0.0489 23 O2 4.4555 6.6511 -2.2126 O.2 1 noname -0.2883 24 N6 2.1340 7.2492 -2.4144 N.3 1 noname -0.0608 25 O3 1.6533 4.6307 -3.9036 O.3 1 noname -0.2253 26 C16 5.9432 9.1655 9.2460 C.2 1 noname 0.0020 27 C17 3.7825 8.1390 8.6539 C.2 1 noname 0.0020 28 C18 0.2117 1.1551 0.4000 C.3 1 noname 0.0412 29 C19 1.3546 0.0306 -1.3144 C.3 1 noname 0.0412 30 C20 1.6193 7.1438 -3.7967 C.3 1 noname 0.0353 31 C21 1.6069 8.1450 -1.4616 C.3 1 noname 0.0034 32 C22 0.8579 5.8244 -4.0656 C.3 1 noname 0.0843 33 N7 4.6398 8.7933 9.5154 N.2 1 noname -0.2739 34 C23 6.7487 9.8521 10.2517 C.3 1 noname 0.0323 35 C24 2.4232 7.7922 9.0582 C.3 1 noname 0.0323 36 C25 0.7893 0.2190 1.5281 C.3 1 noname 0.0628 37 C26 -0.9001 0.4581 -0.4255 C.3 1 noname -0.0332 38 C27 2.0329 -0.9843 -0.3123 C.3 1 noname 0.0628 39 C28 -0.1422 -0.2856 -1.5640 C.3 1 noname -0.0332 40 C29 0.4760 7.4618 -0.6901 C.3 1 noname -0.0519 41 C30 0.2662 5.8555 -5.4763 C.3 1 noname -0.0342 42 C31 -0.2403 5.7470 -3.0031 C.3 1 noname -0.0342 43 O4 1.2932 -1.0422 0.9600 O.3 1 noname -0.3780 44 H1 2.6720 4.0967 2.2931 H 1 noname 0.0660 45 H2 7.1170 7.1496 3.3114 H 1 noname 0.1386 46 H3 6.6940 6.9525 1.0471 H 1 noname 0.0640 47 H4 5.3481 5.8159 -0.7303 H 1 noname 0.0630 48 H5 7.2639 8.1802 5.7611 H 1 noname 0.1385 49 H6 7.5048 9.1326 7.7055 H 1 noname 0.0658 50 H7 3.6269 7.2962 6.6478 H 1 noname 0.0658 51 H8 -0.0813 2.1014 0.8549 H 1 noname 0.0496 52 H9 1.9589 0.0814 -2.2201 H 1 noname 0.0496 53 H10 0.8936 7.9516 -3.8920 H 1 noname 0.0465 54 H11 2.5063 7.1306 -4.4300 H 1 noname 0.0465 55 H12 2.4234 8.3398 -0.7662 H 1 noname 0.0433 56 H13 1.1776 8.9625 -2.0408 H 1 noname 0.0433 57 H14 6.4104 9.5637 11.2469 H 1 noname 0.0295 58 H15 7.7959 9.5752 10.1295 H 1 noname 0.0295 59 H16 6.6412 10.9299 10.1295 H 1 noname 0.0295 60 H17 2.3607 7.7762 10.1463 H 1 noname 0.0295 61 H18 1.7270 8.5331 8.6651 H 1 noname 0.0295 62 H19 2.1670 6.8083 8.6651 H 1 noname 0.0295 63 H20 1.6645 0.7122 1.9509 H 1 noname 0.0583 64 H21 -0.0393 -0.0694 2.1748 H 1 noname 0.0583 65 H22 -1.3648 -0.2936 0.2125 H 1 noname 0.0284 66 H23 -1.5101 1.2366 -0.8837 H 1 noname 0.0284 67 H24 1.9431 -1.9826 -0.7406 H 1 noname 0.0583 68 H25 3.0151 -0.5884 -0.0541 H 1 noname 0.0583 69 H26 -0.4252 0.1757 -2.5102 H 1 noname 0.0284 70 H27 -0.2841 -1.3561 -1.4157 H 1 noname 0.0284 71 H28 0.6510 7.5675 0.3806 H 1 noname 0.0243 72 H29 -0.4745 7.9273 -0.9506 H 1 noname 0.0243 73 H30 0.4459 6.4038 -0.9506 H 1 noname 0.0243 74 H31 0.1176 4.8354 -5.8305 H 1 noname 0.0260 75 H32 -0.6910 6.3765 -5.4574 H 1 noname 0.0260 76 H33 0.9504 6.3765 -6.1459 H 1 noname 0.0260 77 H34 0.2108 5.7788 -2.0114 H 1 noname 0.0260 78 H35 -0.9196 6.5913 -3.1205 H 1 noname 0.0260 79 H36 -0.7945 4.8158 -3.1205 H 1 noname 0.0260 @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 26 34 1 36 27 35 1 37 27 33 1 38 28 36 1 39 28 37 1 40 29 38 1 41 29 39 1 42 30 32 1 43 31 40 1 44 32 41 1 45 32 42 1 46 36 43 1 47 37 39 1 48 38 43 1 49 4 44 1 50 5 45 1 51 6 46 1 52 9 47 1 53 12 48 1 54 19 49 1 55 20 50 1 56 28 51 1 57 29 52 1 58 30 53 1 59 30 54 1 60 31 55 1 61 31 56 1 62 34 57 1 63 34 58 1 64 34 59 1 65 35 60 1 66 35 61 1 67 35 62 1 68 36 63 1 69 36 64 1 70 37 65 1 71 37 66 1 72 38 67 1 73 38 68 1 74 39 69 1 75 39 70 1 76 40 71 1 77 40 72 1 78 40 73 1 79 41 74 1 80 41 75 1 81 41 76 1 82 42 77 1 83 42 78 1 84 42 79 1 @SUBSTRUCTURE 1 noname 1