@MOLECULE 50389048 49 53 1 SMALL USER_CHARGES @ATOM 1 F1 -3.0598 -1.4389 0.5647 F 1 noname -0.1608 2 C1 -2.1538 -0.5161 0.4231 C.2 1 noname 0.0464 3 C2 -0.7851 -0.9284 0.2762 C.2 1 noname 0.0677 4 C3 -2.5772 0.8473 0.4228 C.2 1 noname 0.0176 5 C4 -0.3566 -2.3359 0.2972 C.2 1 noname -0.0357 6 C5 0.1344 0.1706 0.1033 C.2 1 noname 0.0636 7 C6 -1.6182 1.8830 0.2658 C.2 1 noname 0.0145 8 C7 1.0362 -2.6914 0.1380 C.2 1 noname -0.0351 9 C8 -1.2971 -3.4299 0.4766 C.2 1 noname -0.0351 10 N1 1.4525 0.1636 -0.0844 N.2 1 noname -0.1798 11 C9 -0.2675 1.5227 0.1006 C.2 1 noname 0.0677 12 C10 1.4951 -4.0446 0.1462 C.2 1 noname -0.0542 13 C11 -0.8773 -4.7973 0.4908 C.2 1 noname -0.0542 14 C12 1.8440 1.4352 -0.1913 C.2 1 noname 0.1144 15 O1 0.8163 2.3106 -0.0877 O.3 1 noname -0.3151 16 C13 0.5168 -5.0698 0.3227 C.2 1 noname -0.0491 17 C14 3.2474 1.7601 -0.3557 C.3 1 noname 0.0659 18 C15 3.6681 2.4746 0.8368 C.2 1 noname -0.0085 19 N2 4.0051 3.7607 0.6325 N.2 1 noname -0.2270 20 N3 3.7331 1.9657 2.1024 N.3 1 noname 0.0398 21 C16 4.4335 4.5405 1.6677 C.2 1 noname -0.0240 22 C17 4.1305 2.7126 3.1873 C.2 1 noname 0.0582 23 N4 4.8875 5.7478 1.2818 N.3 1 noname -0.1067 24 C18 4.5075 4.0572 3.0041 C.2 1 noname 0.0684 25 O2 4.1566 2.2014 4.3276 O.2 1 noname -0.2904 26 C19 4.0352 6.9162 1.2926 C.3 1 noname 0.0281 27 C20 6.1582 5.7438 0.6034 C.3 1 noname 0.0281 28 C21 4.2452 7.8536 0.0410 C.3 1 noname 0.0599 29 C22 5.9344 6.1726 -0.8834 C.3 1 noname 0.0599 30 O3 4.9783 7.2566 -1.0800 O.3 1 noname -0.3786 31 H1 -3.6315 1.0971 0.5423 H 1 noname 0.0654 32 H2 -1.9126 2.9325 0.2720 H 1 noname 0.0652 33 H3 1.7755 -1.9015 0.0056 H 1 noname 0.0629 34 H4 -2.3583 -3.2165 0.6054 H 1 noname 0.0629 35 H5 2.5509 -4.2857 0.0226 H 1 noname 0.0622 36 H6 -1.5963 -5.6055 0.6253 H 1 noname 0.0622 37 H7 0.8494 -6.1078 0.3294 H 1 noname 0.0622 38 H8 3.7959 0.8184 -0.3791 H 1 noname 0.0431 39 H9 3.3217 2.4549 -1.1923 H 1 noname 0.0431 40 H10 3.4772 0.9986 2.2415 H 1 noname 0.1386 41 H11 4.8335 4.6795 3.8375 H 1 noname 0.0708 42 H12 3.0244 6.5123 1.2352 H 1 noname 0.0459 43 H13 4.3510 7.4712 2.1760 H 1 noname 0.0459 44 H14 6.7542 6.5124 1.0954 H 1 noname 0.0459 45 H15 6.4913 4.7060 0.6139 H 1 noname 0.0459 46 H16 3.2569 8.0593 -0.3702 H 1 noname 0.0580 47 H17 4.8829 8.6762 0.3646 H 1 noname 0.0580 48 H18 6.8791 6.5826 -1.2404 H 1 noname 0.0580 49 H19 5.4818 5.3223 -1.3935 H 1 noname 0.0580 @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 1 10 6 11 2 11 7 11 1 12 8 12 1 13 9 13 2 14 10 14 2 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 14 15 1 20 17 18 1 21 18 19 2 22 18 20 1 23 19 21 1 24 20 22 1 25 21 23 1 26 21 24 2 27 22 25 2 28 22 24 1 29 23 26 1 30 23 27 1 31 26 28 1 32 27 29 1 33 28 30 1 34 29 30 1 35 4 31 1 36 7 32 1 37 8 33 1 38 9 34 1 39 12 35 1 40 13 36 1 41 16 37 1 42 17 38 1 43 17 39 1 44 20 40 1 45 24 41 1 46 26 42 1 47 26 43 1 48 27 44 1 49 27 45 1 50 28 46 1 51 28 47 1 52 29 48 1 53 29 49 1 @SUBSTRUCTURE 1 noname 1