@MOLECULE 27790 71 75 1 SMALL USER_CHARGES @ATOM 1 F1 -1.5233 -4.8705 -4.8884 F 1 noname -0.1571 2 C1 -0.4008 -4.5241 -4.3292 C.2 1 noname 0.0553 3 C2 0.5282 -5.5126 -3.8841 C.2 1 noname 0.0337 4 C3 -0.0693 -3.1408 -4.1464 C.2 1 noname -0.0192 5 C4 1.7630 -5.1111 -3.2656 C.2 1 noname 0.0212 6 C5 0.2395 -6.8623 -4.0483 C.2 1 noname 0.0253 7 C6 1.1566 -2.7089 -3.5516 C.2 1 noname -0.0342 8 N1 2.6251 -6.0918 -2.8386 N.3 1 noname 0.0167 9 C7 2.0727 -3.7075 -3.1241 C.2 1 noname -0.0484 10 O1 -0.4670 -7.2379 -5.0087 O.2 1 noname -0.2930 11 N2 0.7184 -7.7608 -3.1772 N.3 1 noname -0.0844 12 C8 3.7702 -5.8343 -2.1477 C.2 1 noname 0.0396 13 N3 3.6935 -5.1408 -0.9751 N.2 1 noname -0.2667 14 C9 5.0409 -6.0024 -2.7270 C.2 1 noname -0.0557 15 C10 4.7748 -4.5103 -0.4342 C.2 1 noname 0.0797 16 C11 6.1314 -5.3846 -2.1331 C.2 1 noname 0.0844 17 C12 5.4750 -6.6969 -3.8466 C.2 1 noname -0.0345 18 N4 5.9987 -4.6144 -1.0217 N.2 1 noname -0.2573 19 N5 4.5440 -3.5414 0.5050 N.3 1 noname 0.0411 20 N6 7.2271 -5.6727 -2.8402 N.3 1 noname -0.0098 21 C13 6.8534 -6.4729 -3.8584 C.2 1 noname -0.1073 22 C14 4.2653 -2.2196 0.1973 C.2 1 noname 0.0081 23 C15 4.1712 -1.2018 1.2046 C.2 1 noname -0.0103 24 C16 4.0898 -1.8137 -1.1557 C.2 1 noname -0.0154 25 O2 4.2764 -1.5650 2.5006 O.3 1 noname -0.2758 26 C17 3.9708 0.1813 0.8960 C.2 1 noname -0.0215 27 C18 3.9998 -0.4420 -1.5203 C.2 1 noname -0.0122 28 C19 2.9878 -1.8716 3.0123 C.3 1 noname 0.0424 29 C20 3.9111 0.5384 -0.4866 C.2 1 noname -0.0396 30 O3 4.1498 -0.1552 -2.8587 O.3 1 noname -0.2741 31 C21 5.5382 0.0898 -3.2143 C.3 1 noname 0.0667 32 C22 5.5753 0.7528 -4.6348 C.3 1 noname -0.0133 33 C23 6.4702 -1.1667 -2.9445 C.3 1 noname -0.0133 34 C24 6.8032 0.2083 -5.4308 C.3 1 noname 0.0007 35 C25 6.4821 -2.0158 -4.2273 C.3 1 noname 0.0007 36 N7 7.0846 -1.2716 -5.3653 N.3 1 noname -0.3030 37 C26 6.6860 -1.8996 -6.6239 C.3 1 noname -0.0020 38 C27 7.4789 -1.2802 -7.7765 C.3 1 noname -0.0433 39 C28 7.0618 -1.9374 -9.0937 C.3 1 noname -0.0642 40 H1 -0.7813 -2.3834 -4.4742 H 1 noname 0.0653 41 H2 1.3858 -1.6504 -3.4280 H 1 noname 0.0624 42 H3 2.4048 -7.0559 -3.0442 H 1 noname 0.1357 43 H4 3.0197 -3.3945 -2.6845 H 1 noname 0.0639 44 H5 0.1271 -8.5109 -2.8489 H 1 noname 0.1274 45 H6 1.6708 -7.6879 -2.8489 H 1 noname 0.1274 46 H7 4.8771 -7.2785 -4.5482 H 1 noname 0.0644 47 H8 4.5814 -3.8163 1.4761 H 1 noname 0.1374 48 H9 8.1623 -5.3467 -2.6423 H 1 noname 0.1537 49 H10 7.5600 -6.8782 -4.5827 H 1 noname 0.0789 50 H11 4.0226 -2.5740 -1.9337 H 1 noname 0.0667 51 H12 3.8681 0.9307 1.6808 H 1 noname 0.0651 52 H13 3.0184 -1.8643 4.1018 H 1 noname 0.0535 53 H14 2.2720 -1.1271 2.6639 H 1 noname 0.0535 54 H15 2.6840 -2.8587 2.6639 H 1 noname 0.0535 55 H16 3.7947 1.5870 -0.7603 H 1 noname 0.0651 56 H17 5.9100 0.8332 -2.5092 H 1 noname 0.0609 57 H18 4.6841 0.4158 -5.1643 H 1 noname 0.0306 58 H19 5.7482 1.8181 -4.4820 H 1 noname 0.0306 59 H20 7.4871 -0.8011 -2.8018 H 1 noname 0.0306 60 H21 5.9955 -1.7724 -2.1726 H 1 noname 0.0306 61 H22 6.5783 0.3919 -6.4814 H 1 noname 0.0431 62 H23 7.6789 0.6679 -4.9724 H 1 noname 0.0431 63 H24 7.1445 -2.8615 -4.0429 H 1 noname 0.0431 64 H25 5.4420 -2.1884 -4.5041 H 1 noname 0.0431 65 H26 6.9832 -2.9453 -6.5449 H 1 noname 0.0430 66 H27 5.6373 -1.6406 -6.7697 H 1 noname 0.0430 67 H28 7.1793 -0.2340 -7.8381 H 1 noname 0.0277 68 H29 8.5252 -1.5387 -7.6133 H 1 noname 0.0277 69 H30 7.0960 -3.0215 -8.9856 H 1 noname 0.0231 70 H31 6.0477 -1.6295 -9.3482 H 1 noname 0.0231 71 H32 7.7446 -1.6295 -9.8856 H 1 noname 0.0231 @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 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 16 18 1 22 17 21 2 23 19 22 1 24 20 21 1 25 22 23 2 26 22 24 1 27 23 25 1 28 23 26 1 29 24 27 2 30 25 28 1 31 26 29 2 32 27 30 1 33 27 29 1 34 30 31 1 35 31 32 1 36 31 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 36 1 41 36 37 1 42 37 38 1 43 38 39 1 44 4 40 1 45 7 41 1 46 8 42 1 47 9 43 1 48 11 44 1 49 11 45 1 50 17 46 1 51 19 47 1 52 20 48 1 53 21 49 1 54 24 50 1 55 26 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 37 65 1 70 37 66 1 71 38 67 1 72 38 68 1 73 39 69 1 74 39 70 1 75 39 71 1 @SUBSTRUCTURE 1 noname 1