@MOLECULE 50320101 88 93 1 SMALL USER_CHARGES @ATOM 1 F1 -2.8041 -0.5599 2.6544 F 1 noname -0.1553 2 C1 -2.3430 0.6504 2.5315 C.2 1 noname 0.0510 3 C2 -1.5515 1.0432 1.4139 C.2 1 noname -0.0378 4 C3 -2.6025 1.6592 3.5102 C.2 1 noname 0.0391 5 N1 -1.2881 0.3542 0.2945 N.3 1 noname -0.0376 6 C4 -0.9725 2.3256 1.3072 C.2 1 noname -0.0022 7 C5 -2.1029 2.9906 3.3697 C.2 1 noname 0.0275 8 C6 -0.5369 1.1204 -0.5331 C.2 1 noname -0.0799 9 C7 -0.1998 2.3136 0.1388 C.2 1 noname -0.0160 10 C8 -1.2844 3.3434 2.2624 C.2 1 noname -0.0024 11 O1 -2.4111 3.9219 4.2971 O.3 1 noname -0.2741 12 C9 -0.2634 0.7554 -1.8877 C.2 1 noname 0.0138 13 C10 0.6289 3.2957 -0.3671 C.2 1 noname 0.0291 14 C11 -1.4281 3.9128 5.3219 C.3 1 noname 0.0423 15 C12 -0.8281 -0.3093 -2.5865 C.2 1 noname 0.0294 16 C13 0.5420 1.4069 -2.8192 C.2 1 noname -0.0661 17 C14 1.3239 4.2910 0.1954 C.2 1 noname 0.0582 18 N2 -0.3649 -0.2564 -3.8454 N.2 1 noname -0.3378 19 C15 -1.7543 -1.3012 -2.0481 C.3 1 noname 0.0444 20 N3 0.4383 0.7482 -3.9821 N.3 1 noname -0.0476 21 C16 1.3541 2.5950 -2.5728 C.3 1 noname 0.0203 22 O2 1.7904 5.2231 -0.6446 O.3 1 noname -0.1845 23 C17 1.4684 4.5683 1.6094 C.2 1 noname 0.1035 24 C18 1.1045 1.0978 -5.1746 C.3 1 noname -0.0403 25 C19 1.7023 6.3247 0.1320 C.2 1 noname 0.0458 26 O3 1.5264 3.8112 2.6024 O.2 1 noname -0.2814 27 C20 1.5231 5.9949 1.4963 C.2 1 noname 0.0282 28 C21 1.9074 7.6728 -0.2780 C.2 1 noname -0.0014 29 C22 1.5573 6.9634 2.5362 C.2 1 noname 0.0207 30 C23 2.0237 8.6359 0.7604 C.2 1 noname -0.0026 31 C24 1.8552 8.2901 2.1257 C.2 1 noname -0.0134 32 N4 1.9810 9.2449 3.0574 N.3 1 noname -0.1269 33 C25 2.4225 8.9311 4.2830 C.2 1 noname 0.1200 34 O4 2.7170 7.7476 4.5572 O.2 1 noname -0.2544 35 N5 2.5484 9.8860 5.2147 N.3 1 noname -0.1232 36 C26 2.9899 9.5721 6.4403 C.2 1 noname -0.0050 37 C27 3.1204 10.5626 7.4067 C.2 1 noname -0.0197 38 C28 3.3173 8.2561 6.7452 C.2 1 noname -0.0197 39 C29 3.5784 10.2371 8.6781 C.2 1 noname -0.0095 40 C30 3.7753 7.9306 8.0166 C.2 1 noname -0.0095 41 C31 3.9059 8.9211 8.9830 C.2 1 noname -0.0108 42 C32 4.3638 8.5955 10.2544 C.2 1 noname 0.0134 43 O5 4.6583 7.4121 10.5286 O.2 1 noname -0.2952 44 N6 4.4897 9.5504 11.1861 N.3 1 noname -0.0693 45 C33 4.9543 9.2202 12.4757 C.3 1 noname 0.0186 46 C34 4.1575 10.8853 10.8768 C.3 1 noname -0.0054 47 C35 3.7655 8.8622 13.3699 C.3 1 noname 0.0109 48 N7 4.2472 8.5198 14.7071 N.3 1 noname -0.3080 49 C36 3.1112 8.1778 15.5616 C.3 1 noname -0.0136 50 C37 5.1537 7.3760 14.6205 C.3 1 noname -0.0136 51 H1 -3.1977 1.4064 4.3877 H 1 noname 0.0681 52 H2 -1.6034 -0.5866 0.1059 H 1 noname 0.1529 53 H3 -0.9085 4.3603 2.1497 H 1 noname 0.0657 54 H4 0.7643 3.2824 -1.4485 H 1 noname 0.0659 55 H5 -1.1811 2.8828 5.5793 H 1 noname 0.0535 56 H6 -0.5320 4.4243 4.9704 H 1 noname 0.0535 57 H7 -1.8166 4.4243 6.2025 H 1 noname 0.0535 58 H8 -1.7261 -1.2711 -0.9589 H 1 noname 0.0296 59 H9 -2.7646 -1.0792 -2.3917 H 1 noname 0.0296 60 H10 -1.4636 -2.2939 -2.3917 H 1 noname 0.0296 61 H11 1.4583 2.7475 -1.4985 H 1 noname 0.0293 62 H12 2.3398 2.4601 -3.0179 H 1 noname 0.0293 63 H13 0.8703 3.4644 -3.0179 H 1 noname 0.0293 64 H14 1.4004 0.1923 -5.7043 H 1 noname 0.0453 65 H15 0.4371 1.6856 -5.8047 H 1 noname 0.0453 66 H16 1.9910 1.6856 -4.9366 H 1 noname 0.0453 67 H17 1.9718 7.9523 -1.3296 H 1 noname 0.0651 68 H18 1.3678 6.7061 3.5783 H 1 noname 0.0648 69 H19 2.2488 9.6707 0.5021 H 1 noname 0.0640 70 H20 1.7431 10.2012 2.8358 H 1 noname 0.1385 71 H21 2.3104 10.8422 4.9931 H 1 noname 0.1385 72 H22 2.8636 11.5946 7.1676 H 1 noname 0.0639 73 H23 3.2150 7.4794 5.9874 H 1 noname 0.0639 74 H24 3.6808 11.0138 9.4360 H 1 noname 0.0631 75 H25 4.0321 6.8986 8.2557 H 1 noname 0.0631 76 H26 5.5615 8.3247 12.3431 H 1 noname 0.0449 77 H27 5.4070 10.1334 12.8619 H 1 noname 0.0449 78 H28 4.0175 11.4481 11.7997 H 1 noname 0.0399 79 H29 4.9628 11.3349 10.2958 H 1 noname 0.0399 80 H30 3.2355 10.9051 10.2958 H 1 noname 0.0399 81 H31 3.1615 9.7617 13.4896 H 1 noname 0.0443 82 H32 3.3159 7.9530 12.9708 H 1 noname 0.0443 83 H33 3.4040 8.2659 16.6078 H 1 noname 0.0394 84 H34 2.2848 8.8584 15.3570 H 1 noname 0.0394 85 H35 2.7980 7.1540 15.3570 H 1 noname 0.0394 86 H36 5.4167 7.0441 15.6249 H 1 noname 0.0394 87 H37 4.6625 6.5629 14.0861 H 1 noname 0.0394 88 H38 6.0575 7.6684 14.0861 H 1 noname 0.0394 @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 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 8 9 2 14 9 13 1 15 11 14 1 16 12 15 1 17 12 16 2 18 13 17 2 19 15 18 2 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 17 23 1 25 18 20 1 26 20 24 1 27 22 25 1 28 23 26 2 29 23 27 1 30 25 28 1 31 25 27 2 32 27 29 1 33 28 30 2 34 29 31 2 35 30 31 1 36 31 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 39 41 2 46 40 41 1 47 41 42 1 48 42 43 2 49 42 44 1 50 44 45 1 51 44 46 1 52 45 47 1 53 47 48 1 54 48 49 1 55 48 50 1 56 4 51 1 57 5 52 1 58 10 53 1 59 13 54 1 60 14 55 1 61 14 56 1 62 14 57 1 63 19 58 1 64 19 59 1 65 19 60 1 66 21 61 1 67 21 62 1 68 21 63 1 69 24 64 1 70 24 65 1 71 24 66 1 72 28 67 1 73 29 68 1 74 30 69 1 75 32 70 1 76 35 71 1 77 37 72 1 78 38 73 1 79 39 74 1 80 40 75 1 81 45 76 1 82 45 77 1 83 46 78 1 84 46 79 1 85 46 80 1 86 47 81 1 87 47 82 1 88 49 83 1 89 49 84 1 90 49 85 1 91 50 86 1 92 50 87 1 93 50 88 1 @SUBSTRUCTURE 1 noname 1