@MOLECULE 178468 87 94 1 SMALL USER_CHARGES @ATOM 1 F1 3.9291 5.1400 4.2007 F 1 noname -0.1579 2 C1 4.2604 5.3151 2.9549 C.2 1 noname 0.0542 3 C2 5.4082 6.1153 2.6028 C.2 1 noname 0.0417 4 C3 3.5020 4.7243 1.9143 C.2 1 noname 0.0296 5 N1 6.1325 6.8166 3.5208 N.3 1 noname -0.1113 6 C4 5.8572 6.2646 1.2556 C.2 1 noname -0.0111 7 C5 3.8966 4.9201 0.5470 C.2 1 noname -0.0137 8 C6 5.5047 7.4953 4.5891 C.2 1 noname 0.1223 9 C7 5.0954 5.6541 0.2245 C.2 1 noname -0.0241 10 C8 3.0689 4.3604 -0.4950 C.2 1 noname 0.0741 11 O1 4.2893 7.7800 4.5245 O.2 1 noname -0.2541 12 N2 6.2588 7.8515 5.7331 N.3 1 noname -0.1242 13 N3 2.5053 3.1404 -0.2287 N.2 1 noname -0.2341 14 C9 2.7643 4.9462 -1.7637 C.2 1 noname 0.0434 15 C10 5.7007 8.0928 6.9418 C.2 1 noname -0.0214 16 C11 1.7220 2.4501 -1.0865 C.2 1 noname 0.1044 17 C12 3.2186 6.3046 -2.1770 C.2 1 noname 0.0385 18 C13 1.9594 4.2024 -2.6757 C.2 1 noname 0.1078 19 C14 6.5601 8.7136 7.8834 C.2 1 noname 0.0192 20 C15 4.3503 7.7357 7.3195 C.2 1 noname -0.0181 21 N4 1.4800 2.9870 -2.3068 N.2 1 noname -0.2053 22 N5 1.1703 1.2602 -0.7134 N.3 1 noname -0.0489 23 O2 4.4209 6.6322 -2.2752 O.2 1 noname -0.2883 24 N6 2.0950 7.2223 -2.4581 N.3 1 noname -0.0608 25 O3 1.6487 4.6045 -3.9584 O.3 1 noname -0.2253 26 N7 6.0398 8.9422 9.1230 N.2 1 noname -0.2571 27 C16 3.8321 7.9767 8.5939 C.2 1 noname -0.0254 28 C17 0.1994 1.1278 0.3326 C.3 1 noname 0.0412 29 C18 1.3266 0.0206 -1.4132 C.3 1 noname 0.0412 30 C19 1.5601 7.0747 -3.8287 C.3 1 noname 0.0353 31 C20 1.5865 8.1421 -1.5181 C.3 1 noname 0.0034 32 C21 0.7825 5.7544 -4.0488 C.3 1 noname 0.0843 33 C22 4.7492 8.6103 9.4813 C.2 1 noname 0.0254 34 C23 0.8195 0.1990 1.4435 C.3 1 noname 0.0628 35 C24 -0.9147 0.4260 -0.4829 C.3 1 noname -0.0332 36 C25 2.0344 -0.9865 -0.4261 C.3 1 noname 0.0628 37 C26 -0.1680 -0.3115 -1.6346 C.3 1 noname -0.0332 38 C27 0.4713 7.4788 -0.7074 C.3 1 noname -0.0519 39 C28 0.1116 5.7808 -5.4236 C.3 1 noname -0.0342 40 C29 -0.2347 5.6391 -2.9116 C.3 1 noname -0.0342 41 N8 4.3408 9.0164 10.6947 N.3 1 noname -0.0947 42 O4 1.3188 -1.0563 0.8594 O.3 1 noname -0.3780 43 C30 3.8595 10.3544 10.8997 C.3 1 noname 0.0419 44 C31 4.7247 8.4598 11.9356 C.3 1 noname 0.0313 45 C32 5.0763 11.3043 11.1045 C.3 1 noname 0.0632 46 C33 3.2568 10.3256 12.2670 C.3 1 noname -0.0071 47 C34 4.6238 9.8149 12.7326 C.3 1 noname 0.0724 48 O5 5.5509 10.8728 12.3942 O.3 1 noname -0.3750 49 H1 2.6253 4.1261 2.1627 H 1 noname 0.0660 50 H2 7.1362 6.8333 3.4093 H 1 noname 0.1386 51 H3 6.7587 6.8303 1.0204 H 1 noname 0.0640 52 H4 5.4289 5.7484 -0.8089 H 1 noname 0.0630 53 H5 7.2638 7.9395 5.6835 H 1 noname 0.1385 54 H6 7.5867 9.0053 7.6617 H 1 noname 0.0857 55 H7 3.6842 7.2570 6.6017 H 1 noname 0.0641 56 H8 2.8146 7.6984 8.8684 H 1 noname 0.0656 57 H9 -0.0991 2.0651 0.8021 H 1 noname 0.0496 58 H10 1.9156 0.0828 -2.3283 H 1 noname 0.0496 59 H11 0.8406 7.8859 -3.9403 H 1 noname 0.0465 60 H12 2.4388 7.0332 -4.4723 H 1 noname 0.0465 61 H13 2.4164 8.3544 -0.8441 H 1 noname 0.0433 62 H14 1.1455 8.9447 -2.1093 H 1 noname 0.0433 63 H15 1.7017 0.7014 1.8402 H 1 noname 0.0583 64 H16 0.0134 -0.0977 2.1146 H 1 noname 0.0583 65 H17 -1.3671 -0.3299 0.1589 H 1 noname 0.0284 66 H18 -1.5346 1.2025 -0.9310 H 1 noname 0.0284 67 H19 1.9496 -1.9849 -0.8551 H 1 noname 0.0583 68 H20 3.0160 -0.5785 -0.1850 H 1 noname 0.0583 69 H21 -0.4720 0.1450 -2.5766 H 1 noname 0.0284 70 H22 -0.2944 -1.3835 -1.4826 H 1 noname 0.0284 71 H23 0.6745 7.5997 0.3567 H 1 noname 0.0243 72 H24 -0.4825 7.9470 -0.9506 H 1 noname 0.0243 73 H25 0.4274 6.4172 -0.9506 H 1 noname 0.0243 74 H26 -0.0555 4.7595 -5.7660 H 1 noname 0.0260 75 H27 -0.8437 6.3008 -5.3519 H 1 noname 0.0260 76 H28 0.7560 6.3008 -6.1324 H 1 noname 0.0260 77 H29 -0.4246 4.5870 -2.6993 H 1 noname 0.0260 78 H30 0.1613 6.1241 -2.0194 H 1 noname 0.0260 79 H31 -1.1654 6.1241 -3.2061 H 1 noname 0.0260 80 H32 3.1965 10.6068 10.0722 H 1 noname 0.0496 81 H33 3.9507 7.7609 12.2528 H 1 noname 0.0462 82 H34 5.7600 8.1279 11.8578 H 1 noname 0.0462 83 H35 5.8518 11.0678 10.3759 H 1 noname 0.0583 84 H36 4.7252 12.3305 11.2129 H 1 noname 0.0583 85 H37 3.0563 11.3329 12.6320 H 1 noname 0.0310 86 H38 2.4898 9.5550 12.3448 H 1 noname 0.0310 87 H39 4.8477 9.6738 13.7900 H 1 noname 0.0617 @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 28 35 1 38 29 36 1 39 29 37 1 40 30 32 1 41 31 38 1 42 32 39 1 43 32 40 1 44 33 41 1 45 34 42 1 46 35 37 1 47 36 42 1 48 43 41 1 49 41 44 1 50 43 45 1 51 43 46 1 52 47 44 1 53 45 48 1 54 46 47 1 55 47 48 1 56 4 49 1 57 5 50 1 58 6 51 1 59 9 52 1 60 12 53 1 61 19 54 1 62 20 55 1 63 27 56 1 64 28 57 1 65 29 58 1 66 30 59 1 67 30 60 1 68 31 61 1 69 31 62 1 70 34 63 1 71 34 64 1 72 35 65 1 73 35 66 1 74 36 67 1 75 36 68 1 76 37 69 1 77 37 70 1 78 38 71 1 79 38 72 1 80 38 73 1 81 39 74 1 82 39 75 1 83 39 76 1 84 40 77 1 85 40 78 1 86 40 79 1 87 43 80 1 88 44 81 1 89 44 82 1 90 45 83 1 91 45 84 1 92 46 85 1 93 46 86 1 94 47 87 1 @SUBSTRUCTURE 1 noname 1