@MOLECULE 125414 61 65 1 SMALL USER_CHARGES @ATOM 1 S1 -2.3499 2.7534 -4.8986 S 1 noname -0.0613 2 O1 -1.3533 3.0913 -6.0906 O.2 1 noname -0.1932 3 O2 -1.5195 2.5241 -3.5623 O.2 1 noname -0.1932 4 N1 -3.2394 1.3168 -5.2793 N.3 1 noname 0.0110 5 C1 -3.4939 4.1236 -4.6664 C.3 1 noname 0.0604 6 C2 -2.3240 0.1216 -5.1944 C.3 1 noname 0.0290 7 C3 -4.5090 1.2968 -4.4983 C.3 1 noname 0.0290 8 C4 -2.5602 -0.8698 -3.9982 C.3 1 noname 0.0128 9 C5 -5.0448 -0.1439 -4.3149 C.3 1 noname 0.0128 10 N2 -4.0152 -1.0332 -3.6571 N.3 1 noname -0.2963 11 C6 -4.1958 -1.1743 -2.1951 C.3 1 noname 0.0251 12 C7 -5.5373 -1.6613 -1.8332 C.2 1 noname -0.0297 13 C8 -5.7501 -3.0623 -1.7668 C.2 1 noname 0.0173 14 C9 -6.6206 -0.7771 -1.7373 C.2 1 noname 0.0030 15 N3 -7.0225 -3.5018 -1.6183 N.2 1 noname -0.2459 16 C10 -7.9583 -1.2398 -1.6757 C.2 1 noname 0.0127 17 C11 -8.1094 -2.6712 -1.5610 C.2 1 noname 0.0632 18 C12 -8.9523 -0.2330 -1.8058 C.2 1 noname 0.0827 19 N4 -9.2568 -3.3854 -1.3642 N.3 1 noname 0.0102 20 N5 -8.9334 0.8633 -0.9725 N.2 1 noname -0.2172 21 N6 -9.8975 -0.3158 -2.7981 N.2 1 noname -0.2386 22 C13 -10.4915 -2.9094 -1.1214 C.2 1 noname -0.0104 23 C14 -9.8495 1.8590 -1.1168 C.2 1 noname 0.0964 24 C15 -10.8184 0.6788 -2.9534 C.2 1 noname 0.0686 25 C16 -10.7256 -2.1106 0.0363 C.2 1 noname -0.0016 26 C17 -11.4588 -3.1048 -2.1580 C.2 1 noname -0.0364 27 N7 -10.7824 1.7490 -2.1069 N.2 1 noname -0.2274 28 N8 -9.8361 2.9245 -0.3043 N.3 1 noname -0.0771 29 C18 -11.8255 0.5998 -4.0075 C.3 1 noname 0.0696 30 C19 -11.9071 -1.3328 -0.0136 C.2 1 noname 0.0051 31 C20 -12.6649 -2.3516 -2.1629 C.2 1 noname -0.0321 32 N9 -12.3165 -0.3683 0.8092 N.2 1 noname -0.2516 33 C21 -12.8022 -1.4284 -1.0928 C.2 1 noname -0.0724 34 C22 -13.4228 0.1605 0.2446 C.2 1 noname -0.0503 35 N10 -13.7269 -0.4750 -0.9075 N.3 1 noname -0.0446 36 H1 -3.6399 4.2984 -3.6004 H 1 noname 0.0440 37 H2 -3.0842 5.0214 -5.1291 H 1 noname 0.0440 38 H3 -4.4505 3.8806 -5.1291 H 1 noname 0.0440 39 H4 -2.5358 -0.4452 -6.1011 H 1 noname 0.0458 40 H5 -1.3341 0.5506 -5.0386 H 1 noname 0.0458 41 H6 -4.2495 1.6687 -3.5071 H 1 noname 0.0458 42 H7 -5.2369 1.8321 -5.1079 H 1 noname 0.0458 43 H8 -2.2320 -1.8538 -4.3329 H 1 noname 0.0444 44 H9 -2.1084 -0.4154 -3.1164 H 1 noname 0.0444 45 H10 -5.8789 -0.0834 -3.6157 H 1 noname 0.0444 46 H11 -5.1993 -0.5524 -5.3135 H 1 noname 0.0444 47 H12 -3.4988 -1.9492 -1.8762 H 1 noname 0.0481 48 H13 -4.1196 -0.1688 -1.7812 H 1 noname 0.0481 49 H14 -4.9442 -3.7935 -1.8292 H 1 noname 0.0843 50 H15 -6.4184 0.2936 -1.7099 H 1 noname 0.0635 51 H16 -9.1829 -4.3920 -1.4031 H 1 noname 0.1357 52 H17 -10.0528 -2.0958 0.8937 H 1 noname 0.0662 53 H18 -11.2757 -3.8321 -2.9489 H 1 noname 0.0640 54 H19 -8.9564 3.3150 0.0019 H 1 noname 0.1273 55 H20 -10.7056 3.3371 0.0019 H 1 noname 0.1273 56 H21 -12.0377 -0.4461 -4.2296 H 1 noname 0.0312 57 H22 -12.7388 1.0932 -3.6751 H 1 noname 0.0312 58 H23 -11.4519 1.0932 -4.9047 H 1 noname 0.0312 59 H24 -13.4286 -2.4731 -2.9311 H 1 noname 0.0643 60 H25 -13.9940 0.9894 0.6628 H 1 noname 0.1013 61 H26 -14.5047 -0.2737 -1.5195 H 1 noname 0.1537 @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 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 1 35 30 33 2 36 31 33 1 37 32 34 2 38 33 35 1 39 34 35 1 40 5 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 7 42 1 47 8 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 11 47 1 52 11 48 1 53 13 49 1 54 14 50 1 55 19 51 1 56 25 52 1 57 26 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 31 59 1 64 34 60 1 65 35 61 1 @SUBSTRUCTURE 1 noname 1