@MOLECULE 178393 81 86 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4198 2.4412 -7.5792 F 1 noname -0.1579 2 C1 0.7472 1.9833 -7.2311 C.2 1 noname 0.0542 3 C2 1.4691 1.1111 -8.1027 C.2 1 noname 0.0417 4 C3 1.3205 2.3486 -5.9710 C.2 1 noname 0.0296 5 N1 0.9767 0.9309 -9.3877 N.3 1 noname -0.1113 6 C4 2.6994 0.4698 -7.6762 C.2 1 noname -0.0111 7 C5 2.5966 1.8046 -5.6051 C.2 1 noname -0.0137 8 C6 1.8672 0.9455 -10.5091 C.2 1 noname 0.1225 9 C7 3.2537 0.8176 -6.4210 C.2 1 noname -0.0241 10 C8 3.2335 2.2413 -4.3855 C.2 1 noname 0.0740 11 O1 2.9931 1.4642 -10.3487 O.2 1 noname -0.2540 12 N2 1.5621 0.4110 -11.7959 N.3 1 noname -0.1207 13 N3 2.4193 2.3891 -3.3067 N.2 1 noname -0.2347 14 C9 4.6388 2.5026 -4.1797 C.2 1 noname 0.0430 15 C10 2.4724 0.3072 -12.8179 C.2 1 noname -0.0017 16 C11 2.8022 2.7404 -2.0570 C.2 1 noname 0.1042 17 C12 5.6292 2.4427 -5.2867 C.2 1 noname 0.0390 18 C13 5.0839 2.8283 -2.8745 C.2 1 noname 0.1077 19 C14 1.9438 -0.0610 -14.0937 C.2 1 noname 0.0301 20 C15 3.8890 0.5425 -12.7094 C.2 1 noname -0.0058 21 N4 4.1493 2.9271 -1.8850 N.2 1 noname -0.2059 22 N5 1.8479 2.8819 -1.0781 N.3 1 noname -0.0527 23 O2 5.7621 1.4415 -6.0231 O.2 1 noname -0.2882 24 N6 6.4385 3.6583 -5.4428 N.3 1 noname -0.0590 25 O3 6.4069 2.9647 -2.4825 O.3 1 noname -0.2253 26 N7 2.8222 -0.1538 -15.1520 N.2 1 noname -0.2191 27 C16 4.7838 0.4398 -13.8133 C.2 1 noname 0.0114 28 C17 0.5491 3.4839 -1.4420 C.3 1 noname 0.0325 29 C18 2.1595 2.4549 0.2825 C.3 1 noname 0.0325 30 C19 7.6200 3.7287 -4.5602 C.3 1 noname 0.0355 31 C20 6.1132 4.6767 -6.3621 C.3 1 noname 0.0297 32 C21 7.2305 3.9841 -3.0859 C.3 1 noname 0.0843 33 C22 4.1727 0.0819 -15.0416 C.2 1 noname 0.0576 34 C23 -0.2793 3.9594 -0.1926 C.3 1 noname 0.0713 35 C24 1.1433 3.0106 1.3530 C.3 1 noname 0.0713 36 C25 5.2023 5.7028 -5.6852 C.3 1 noname 0.0595 37 C26 8.4973 4.1772 -2.2499 C.3 1 noname -0.0342 38 C27 6.3780 5.2545 -3.0960 C.3 1 noname -0.0342 39 O4 4.9447 -0.0316 -16.1432 O.3 1 noname -0.2451 40 O5 0.6348 4.2841 0.8842 O.3 1 noname -0.3721 41 C28 -1.1063 2.8186 0.4278 C.3 1 noname -0.0229 42 C29 -0.1497 2.1756 1.4547 C.3 1 noname -0.0229 43 O6 4.8746 6.7284 -6.6110 O.3 1 noname -0.3832 44 C30 5.0121 1.2228 -16.8053 C.3 1 noname 0.0440 45 C31 4.0292 7.6808 -5.9828 C.3 1 noname 0.0356 46 H1 0.7945 3.0292 -5.3016 H 1 noname 0.0660 47 H2 -0.0166 0.7910 -9.5052 H 1 noname 0.1386 48 H3 3.2051 -0.2704 -8.2962 H 1 noname 0.0640 49 H4 4.1716 0.3332 -6.0882 H 1 noname 0.0630 50 H5 0.6296 0.0804 -11.9990 H 1 noname 0.1385 51 H6 0.8862 -0.2679 -14.2572 H 1 noname 0.0857 52 H7 4.3064 0.8130 -11.7395 H 1 noname 0.0641 53 H8 5.8550 0.6212 -13.7248 H 1 noname 0.0667 54 H9 0.8055 4.3743 -2.0163 H 1 noname 0.0462 55 H10 -0.0114 2.6754 -1.9113 H 1 noname 0.0462 56 H11 2.0503 1.3706 0.2605 H 1 noname 0.0462 57 H12 3.1318 2.9005 0.4929 H 1 noname 0.0462 58 H13 8.0727 2.7381 -4.6041 H 1 noname 0.0465 59 H14 8.1812 4.5999 -4.8980 H 1 noname 0.0465 60 H15 7.0586 5.1651 -6.5981 H 1 noname 0.0459 61 H16 5.5432 4.1833 -7.1493 H 1 noname 0.0459 62 H17 -0.8858 4.8152 -0.4891 H 1 noname 0.0616 63 H18 1.6646 3.0884 2.3071 H 1 noname 0.0616 64 H19 4.2581 5.2121 -5.4487 H 1 noname 0.0579 65 H20 5.7736 6.1938 -4.8974 H 1 noname 0.0579 66 H21 8.2430 4.1385 -1.1907 H 1 noname 0.0260 67 H22 9.2098 3.3856 -2.4817 H 1 noname 0.0260 68 H23 8.9416 5.1452 -2.4817 H 1 noname 0.0260 69 H24 6.1717 5.5618 -2.0708 H 1 noname 0.0260 70 H25 6.9164 6.0493 -3.6122 H 1 noname 0.0260 71 H26 5.4384 5.0574 -3.6122 H 1 noname 0.0260 72 H27 -1.9355 3.2664 0.9756 H 1 noname 0.0294 73 H28 -1.3026 2.0847 -0.3539 H 1 noname 0.0294 74 H29 0.0776 1.1659 1.1128 H 1 noname 0.0294 75 H30 -0.5710 2.3328 2.4476 H 1 noname 0.0294 76 H31 5.0550 2.0222 -16.0656 H 1 noname 0.0535 77 H32 5.9052 1.2568 -17.4293 H 1 noname 0.0535 78 H33 4.1278 1.3522 -17.4293 H 1 noname 0.0535 79 H34 4.1147 7.5844 -4.9004 H 1 noname 0.0529 80 H35 4.3275 8.6853 -6.2829 H 1 noname 0.0529 81 H36 2.9964 7.5036 -6.2829 H 1 noname 0.0529 @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 36 43 1 48 39 44 1 49 41 42 1 50 43 45 1 51 4 46 1 52 5 47 1 53 6 48 1 54 9 49 1 55 12 50 1 56 19 51 1 57 20 52 1 58 27 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 34 62 1 68 35 63 1 69 36 64 1 70 36 65 1 71 37 66 1 72 37 67 1 73 37 68 1 74 38 69 1 75 38 70 1 76 38 71 1 77 41 72 1 78 41 73 1 79 42 74 1 80 42 75 1 81 44 76 1 82 44 77 1 83 44 78 1 84 45 79 1 85 45 80 1 86 45 81 1 @SUBSTRUCTURE 1 noname 1