@MOLECULE 50334008 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 10.6612 4.9534 2.9231 O.2 1 noname -0.2559 2 C1 9.9602 3.9381 3.1235 C.2 1 noname 0.1033 3 N1 8.7401 3.9275 3.7035 N.3 1 noname -0.0914 4 N2 10.2949 2.6874 2.7993 N.3 1 noname 0.0869 5 C2 8.0399 5.0580 4.0606 C.2 1 noname -0.0101 6 C3 8.3432 2.6149 3.7533 C.2 1 noname 0.0488 7 N3 9.3405 1.9120 3.1725 N.2 1 noname -0.2338 8 C4 7.5186 5.8746 3.0057 C.2 1 noname -0.0108 9 C5 7.7579 5.3633 5.4327 C.2 1 noname -0.0197 10 C6 7.1432 1.9976 4.2603 C.2 1 noname -0.0067 11 C7 6.6415 6.9237 3.3440 C.2 1 noname -0.0314 12 C8 6.8388 6.3814 5.7941 C.2 1 noname -0.0367 13 C9 6.9762 0.5817 4.1009 C.2 1 noname -0.0020 14 C10 6.1362 2.7408 4.9484 C.2 1 noname -0.0257 15 C11 6.2511 7.1256 4.7329 C.2 1 noname -0.0330 16 C12 6.1102 7.7351 2.2986 C.2 1 noname -0.0460 17 C13 5.8366 -0.0196 4.6928 C.2 1 noname 0.0341 18 C14 4.9815 2.1315 5.4897 C.2 1 noname 0.0029 19 C15 5.2556 8.0903 5.0577 C.2 1 noname -0.0471 20 C16 5.1391 8.7089 2.6524 C.2 1 noname -0.0568 21 N4 4.9139 0.7799 5.3234 N.2 1 noname -0.2538 22 N5 5.7715 -1.3726 4.8394 N.3 1 noname -0.1061 23 C17 4.7042 8.8738 4.0019 C.2 1 noname -0.0569 24 C18 5.7734 -1.8857 6.1883 C.3 1 noname 0.0127 25 C19 5.3670 -3.4006 6.2911 C.3 1 noname -0.0373 26 C20 7.1236 -1.4701 6.9120 C.3 1 noname -0.0373 27 C21 6.1636 -4.2617 7.3300 C.3 1 noname -0.0518 28 C22 8.2088 -2.5732 6.8456 C.3 1 noname -0.0518 29 C23 7.6868 -3.9207 7.4276 C.3 1 noname -0.0532 30 H1 11.1400 2.3760 2.3421 H 1 noname 0.1605 31 H2 7.7849 5.7006 1.9632 H 1 noname 0.0646 32 H3 8.2571 4.8048 6.2245 H 1 noname 0.0639 33 H4 6.5958 6.5822 6.8375 H 1 noname 0.0629 34 H5 7.6952 -0.0204 3.5454 H 1 noname 0.0663 35 H6 6.2539 3.8181 5.0654 H 1 noname 0.0646 36 H7 6.4350 7.6152 1.2651 H 1 noname 0.0629 37 H8 4.1886 2.6729 6.0057 H 1 noname 0.0840 38 H9 4.9245 8.2255 6.0874 H 1 noname 0.0629 39 H10 4.7187 9.3431 1.8718 H 1 noname 0.0622 40 H11 5.7255 -1.9504 4.0123 H 1 noname 0.1299 41 H12 3.9359 9.6124 4.2306 H 1 noname 0.0622 42 H13 4.9362 -1.3646 6.6527 H 1 noname 0.0468 43 H14 4.3372 -3.4001 6.6484 H 1 noname 0.0282 44 H15 5.6061 -3.8308 5.3185 H 1 noname 0.0282 45 H16 7.5284 -0.6275 6.3515 H 1 noname 0.0282 46 H17 6.8856 -1.3573 7.9697 H 1 noname 0.0282 47 H18 5.7437 -4.0115 8.3043 H 1 noname 0.0267 48 H19 6.1151 -5.2867 6.9626 H 1 noname 0.0267 49 H20 8.4018 -2.7479 5.7871 H 1 noname 0.0267 50 H21 9.0167 -2.2463 7.5001 H 1 noname 0.0267 51 H22 7.8867 -3.8522 8.4969 H 1 noname 0.0266 52 H23 8.1802 -4.6863 6.8288 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 7 2 11 8 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 13 17 1 19 14 18 2 20 15 19 2 21 16 20 1 22 17 21 2 23 17 22 1 24 18 21 1 25 19 23 1 26 20 23 2 27 22 24 1 28 24 25 1 29 24 26 1 30 25 27 1 31 26 28 1 32 27 29 1 33 28 29 1 34 4 30 1 35 8 31 1 36 9 32 1 37 12 33 1 38 13 34 1 39 14 35 1 40 16 36 1 41 18 37 1 42 19 38 1 43 20 39 1 44 22 40 1 45 23 41 1 46 24 42 1 47 25 43 1 48 25 44 1 49 26 45 1 50 26 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 @SUBSTRUCTURE 1 noname 1