@MOLECULE 172269 69 72 1 SMALL USER_CHARGES @ATOM 1 F1 5.6830 -1.1896 2.3394 F 1 noname -0.1570 2 C1 4.3955 -1.1064 2.5069 C.2 1 noname 0.0637 3 C2 3.8280 -0.4511 3.6471 C.2 1 noname 0.0393 4 C3 3.4833 -1.6624 1.5656 C.2 1 noname 0.0195 5 C4 4.6350 0.2935 4.6340 C.2 1 noname 0.0311 6 C5 2.4323 -0.4123 3.9226 C.2 1 noname -0.0003 7 C6 2.0342 -1.5777 1.7531 C.2 1 noname -0.0104 8 O1 4.3019 0.3197 5.8385 O.2 1 noname -0.2914 9 N1 5.8354 1.0025 4.1755 N.3 1 noname -0.0634 10 C7 1.5504 -0.9763 2.9656 C.2 1 noname -0.0350 11 C8 1.0672 -2.0554 0.7443 C.2 1 noname -0.0052 12 C9 6.7509 1.4203 5.2575 C.3 1 noname 0.0190 13 C10 5.9104 1.8336 2.9390 C.3 1 noname 0.0190 14 C11 -0.3100 -2.4658 0.9909 C.2 1 noname 0.0144 15 C12 1.5586 -2.1032 -0.6029 C.2 1 noname -0.0206 16 C13 8.1244 0.9224 4.7453 C.3 1 noname 0.0121 17 C14 7.2727 1.4127 2.3120 C.3 1 noname 0.0121 18 C15 -0.9825 -2.4519 2.1281 C.1 1 noname -0.0194 19 C16 -1.0924 -2.9629 -0.0781 C.2 1 noname 0.0216 20 C17 0.7410 -2.5988 -1.6446 C.2 1 noname -0.0093 21 N2 8.3956 1.2974 3.3092 N.3 1 noname -0.2923 22 C18 -1.6401 -2.4499 3.1402 C.1 1 noname -0.0287 23 N3 -0.5283 -3.0088 -1.3224 N.2 1 noname -0.2584 24 C19 -2.4635 -3.4140 0.1417 C.3 1 noname 0.0440 25 C20 9.4407 0.4302 2.7680 C.3 1 noname 0.0727 26 C21 -2.3490 -2.4427 4.2708 C.2 1 noname -0.0258 27 C22 -2.5844 -4.8880 -0.2503 C.3 1 noname -0.0597 28 C23 10.6617 0.5919 3.5521 C.2 1 noname 0.0473 29 C24 -1.8107 -1.8272 5.4441 C.2 1 noname 0.0129 30 C25 -3.6484 -3.0451 4.3485 C.2 1 noname -0.0244 31 O2 11.7107 0.9890 3.0004 O.2 1 noname -0.2908 32 N4 10.6577 0.3147 4.8631 N.3 1 noname -0.0700 33 N5 -2.5853 -1.8516 6.5908 N.2 1 noname -0.2633 34 C26 -4.4301 -3.0587 5.5418 C.2 1 noname -0.0315 35 C27 11.8368 0.4710 5.6203 C.3 1 noname -0.0060 36 C28 9.4743 -0.1331 5.4854 C.3 1 noname -0.0060 37 C29 -3.8350 -2.4288 6.6712 C.2 1 noname 0.0172 38 N6 -4.5013 -2.3962 7.8334 N.3 1 noname -0.1209 39 H1 3.9001 -2.1595 0.6897 H 1 noname 0.0660 40 H2 2.0501 0.0362 4.8396 H 1 noname 0.0631 41 H3 0.4794 -0.9470 3.1659 H 1 noname 0.0629 42 H4 6.7565 2.5100 5.2808 H 1 noname 0.0449 43 H5 6.4820 0.8574 6.1513 H 1 noname 0.0449 44 H6 5.1060 1.5104 2.2783 H 1 noname 0.0449 45 H7 5.9750 2.8765 3.2493 H 1 noname 0.0449 46 H8 2.5657 -1.7588 -0.8379 H 1 noname 0.0645 47 H9 8.8804 1.4459 5.3305 H 1 noname 0.0444 48 H10 8.0825 -0.1667 4.7587 H 1 noname 0.0444 49 H11 7.1341 0.4048 1.9209 H 1 noname 0.0444 50 H12 7.5674 2.2212 1.6430 H 1 noname 0.0444 51 H13 1.0830 -2.6636 -2.6775 H 1 noname 0.0839 52 H14 -2.6335 -3.3441 1.2160 H 1 noname 0.0329 53 H15 -3.0824 -2.8384 -0.5467 H 1 noname 0.0329 54 H16 9.1061 -0.5966 2.9159 H 1 noname 0.0527 55 H17 9.6619 0.7921 1.7639 H 1 noname 0.0527 56 H18 -2.6347 -5.5004 0.6499 H 1 noname 0.0234 57 H19 -3.4894 -5.0340 -0.8401 H 1 noname 0.0234 58 H20 -1.7154 -5.1796 -0.8401 H 1 noname 0.0234 59 H21 -0.8310 -1.3498 5.4639 H 1 noname 0.0853 60 H22 -4.0622 -3.5158 3.4567 H 1 noname 0.0637 61 H23 -5.4167 -3.5198 5.5876 H 1 noname 0.0656 62 H24 11.5935 0.4387 6.6823 H 1 noname 0.0399 63 H25 12.5311 -0.3348 5.3820 H 1 noname 0.0399 64 H26 12.2973 1.4297 5.3820 H 1 noname 0.0399 65 H27 9.5936 -0.0880 6.5679 H 1 noname 0.0399 66 H28 8.6423 0.5035 5.1846 H 1 noname 0.0399 67 H29 9.2724 -1.1612 5.1846 H 1 noname 0.0399 68 H30 -3.9935 -2.3839 8.7064 H 1 noname 0.1257 69 H31 -5.5112 -2.3839 7.8363 H 1 noname 0.1257 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 28 31 2 34 28 32 1 35 29 33 1 36 30 34 2 37 32 35 1 38 32 36 1 39 33 37 2 40 34 37 1 41 37 38 1 42 4 39 1 43 6 40 1 44 10 41 1 45 12 42 1 46 12 43 1 47 13 44 1 48 13 45 1 49 15 46 1 50 16 47 1 51 16 48 1 52 17 49 1 53 17 50 1 54 20 51 1 55 24 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 27 56 1 60 27 57 1 61 27 58 1 62 29 59 1 63 30 60 1 64 34 61 1 65 35 62 1 66 35 63 1 67 35 64 1 68 36 65 1 69 36 66 1 70 36 67 1 71 38 68 1 72 38 69 1 @SUBSTRUCTURE 1 noname 1