@MOLECULE 251649 59 64 1 SMALL USER_CHARGES @ATOM 1 S1 -0.1991 -5.1107 -1.2542 S 1 noname 0.0494 2 O1 0.7948 -4.5769 -2.4027 O.2 1 noname -0.1896 3 O2 0.3228 -6.5516 -0.7892 O.2 1 noname -0.1896 4 C1 0.0602 -3.9581 0.1722 C.3 1 noname 0.1235 5 C2 -1.9145 -5.1466 -1.7985 C.3 1 noname 0.0469 6 C3 1.4139 -3.4346 0.6369 C.2 1 noname 0.0549 7 C4 -0.8567 -4.2709 1.3750 C.3 1 noname -0.0252 8 C5 -0.9075 -2.8453 -0.2535 C.3 1 noname -0.0252 9 N1 1.5655 -2.1551 1.1107 N.2 1 noname -0.2362 10 C6 2.5537 -4.2745 0.7337 C.2 1 noname 0.0309 11 C7 -1.8163 -3.1613 0.9333 C.3 1 noname -0.0490 12 C8 2.7165 -1.6296 1.6201 C.2 1 noname 0.0814 13 O3 2.4728 -5.6394 0.4620 O.3 1 noname -0.2578 14 C9 3.8052 -3.7372 1.1817 C.2 1 noname 0.0710 15 N2 3.8188 -2.4364 1.6171 N.2 1 noname -0.2219 16 N3 2.7536 -0.3365 2.1185 N.3 1 noname -0.0099 17 C10 3.1544 -6.4684 1.4712 C.3 1 noname 0.0719 18 N4 4.8936 -4.6277 1.2720 N.3 1 noname -0.0760 19 C11 1.7502 0.3110 2.7756 C.2 1 noname 0.0056 20 C12 3.7512 0.5833 2.0470 C.2 1 noname -0.0767 21 C13 4.6607 -6.0645 1.5043 C.3 1 noname 0.0633 22 C14 6.2699 -4.1898 1.1342 C.3 1 noname 0.0286 23 N5 2.0556 1.5820 3.0981 N.2 1 noname -0.2494 24 N6 0.5488 -0.1878 3.1236 N.3 1 noname -0.0923 25 C15 3.2948 1.7823 2.6505 C.2 1 noname 0.0184 26 C16 5.0498 0.4886 1.4655 C.2 1 noname -0.0192 27 C17 5.3744 -6.4279 2.8313 C.3 1 noname 0.0650 28 C18 7.1212 -4.7476 2.3426 C.3 1 noname 0.0600 29 C19 0.6328 -0.7626 4.4084 C.3 1 noname -0.0089 30 C20 4.0845 2.9541 2.7157 C.2 1 noname 0.0442 31 C21 5.8588 1.6542 1.5212 C.2 1 noname 0.0085 32 O4 6.7937 -6.1560 2.6412 O.3 1 noname -0.3782 33 C22 5.3769 2.8558 2.1290 C.2 1 noname 0.0419 34 F1 6.1501 3.9073 2.1367 F 1 noname -0.1634 35 H1 -2.5714 -5.1603 -0.9288 H 1 noname 0.0426 36 H2 -2.1240 -4.2608 -2.3981 H 1 noname 0.0426 37 H3 -2.0867 -6.0404 -2.3981 H 1 noname 0.0426 38 H4 -1.3234 -5.2494 1.2615 H 1 noname 0.0289 39 H5 -0.3687 -4.0053 2.3128 H 1 noname 0.0289 40 H6 -0.4449 -1.8659 -0.1310 H 1 noname 0.0289 41 H7 -1.3999 -3.1020 -1.1914 H 1 noname 0.0289 42 H8 -2.7620 -3.5824 0.5921 H 1 noname 0.0268 43 H9 -1.8124 -2.3401 1.6500 H 1 noname 0.0268 44 H10 2.7128 -6.1985 2.4305 H 1 noname 0.0589 45 H11 3.0896 -7.4952 1.1110 H 1 noname 0.0589 46 H12 5.1047 -6.5956 0.6624 H 1 noname 0.0520 47 H13 6.6305 -4.6578 0.2182 H 1 noname 0.0459 48 H14 6.2355 -3.1032 1.2140 H 1 noname 0.0459 49 H15 -0.2665 -0.1396 2.5294 H 1 noname 0.1306 50 H16 5.4068 -0.4305 1.0009 H 1 noname 0.0644 51 H17 5.0321 -5.7389 3.6035 H 1 noname 0.0583 52 H18 5.2870 -7.5037 2.9832 H 1 noname 0.0583 53 H19 8.1652 -4.7606 2.0294 H 1 noname 0.0580 54 H20 6.8266 -4.1939 3.2341 H 1 noname 0.0580 55 H21 0.6271 -1.8491 4.3214 H 1 noname 0.0396 56 H22 1.5562 -0.4415 4.8904 H 1 noname 0.0396 57 H23 -0.2200 -0.4415 5.0065 H 1 noname 0.0396 58 H24 3.7225 3.8688 3.1852 H 1 noname 0.0676 59 H25 6.8607 1.6263 1.0928 H 1 noname 0.0653 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 11 1 12 9 12 1 13 10 13 1 14 10 14 2 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 14 15 1 20 16 19 1 21 16 20 1 22 21 17 1 23 18 22 1 24 21 18 1 25 19 23 2 26 19 24 1 27 20 25 2 28 20 26 1 29 21 27 1 30 22 28 1 31 23 25 1 32 24 29 1 33 25 30 1 34 26 31 2 35 27 32 1 36 28 32 1 37 30 33 2 38 31 33 1 39 33 34 1 40 5 35 1 41 5 36 1 42 5 37 1 43 7 38 1 44 7 39 1 45 8 40 1 46 8 41 1 47 11 42 1 48 11 43 1 49 17 44 1 50 17 45 1 51 21 46 1 52 22 47 1 53 22 48 1 54 24 49 1 55 26 50 1 56 27 51 1 57 27 52 1 58 28 53 1 59 28 54 1 60 29 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 31 59 1 @SUBSTRUCTURE 1 noname 1