@MOLECULE 50184770 60 63 1 SMALL USER_CHARGES @ATOM 1 N1 1.4108 -1.5419 2.3594 N.2 1 noname -0.2590 2 C1 0.2521 -1.3409 1.6611 C.2 1 noname 0.0614 3 C2 2.3082 -0.5538 2.6555 C.2 1 noname 0.0604 4 N2 -0.5822 -2.3569 1.4016 N.3 1 noname -0.1091 5 C3 -0.0406 -0.0229 1.2190 C.2 1 noname 0.0008 6 N3 2.0391 0.7257 2.2404 N.2 1 noname -0.2417 7 C4 0.8809 0.9765 1.5434 C.2 1 noname 0.1189 8 C5 -1.0965 0.5566 0.5123 C.2 1 noname 0.0501 9 N4 0.3310 2.1072 1.0463 N.3 1 noname 0.0289 10 N5 -0.7926 1.8651 0.4513 N.2 1 noname -0.3042 11 C6 -2.2789 0.0295 -0.0500 C.2 1 noname -0.0369 12 C7 0.7745 3.4296 1.1554 C.3 1 noname -0.0080 13 C8 -3.2142 0.8772 -0.7612 C.2 1 noname -0.0302 14 C9 -2.5483 -1.3809 0.0958 C.2 1 noname -0.0302 15 C10 1.2447 3.9682 -0.2004 C.3 1 noname 0.0161 16 C11 -4.4077 0.3116 -1.3205 C.2 1 noname -0.0568 17 C12 -3.7305 -1.9430 -0.4577 C.2 1 noname -0.0568 18 N6 2.0799 5.1965 -0.0215 N.3 1 noname -0.3016 19 C13 -4.6366 -1.0875 -1.1545 C.2 1 noname -0.0438 20 C14 2.1130 5.9411 -1.3304 C.3 1 noname -0.0014 21 C15 3.3907 4.9177 0.6867 C.3 1 noname -0.0014 22 C16 -5.8498 -1.6688 -1.7217 C.3 1 noname -0.0004 23 C17 3.4467 6.6584 -1.6854 C.3 1 noname -0.0363 24 C18 4.6155 4.7434 -0.2445 C.3 1 noname -0.0363 25 C19 4.7282 5.8998 -1.2670 C.3 1 noname -0.0262 26 C20 5.4595 5.4060 -2.5169 C.3 1 noname 0.0005 27 N7 5.8211 6.5492 -3.3535 N.3 1 noname -0.3090 28 C21 6.5200 6.0773 -4.5478 C.3 1 noname -0.0136 29 C22 6.6951 7.4472 -2.6004 C.3 1 noname -0.0136 30 H1 3.2183 -0.7812 3.2104 H 1 noname 0.1062 31 H2 -1.5726 -2.1847 1.3039 H 1 noname 0.1258 32 H3 -0.2206 -3.2948 1.3039 H 1 noname 0.1258 33 H4 -0.1081 3.9946 1.4552 H 1 noname 0.0504 34 H5 1.6396 3.3786 1.8166 H 1 noname 0.0504 35 H6 -3.0195 1.9436 -0.8759 H 1 noname 0.0629 36 H7 -1.8519 -2.0280 0.6291 H 1 noname 0.0629 37 H8 1.9045 3.2145 -0.6301 H 1 noname 0.0447 38 H9 0.3538 4.2854 -0.7424 H 1 noname 0.0447 39 H10 -5.1245 0.9310 -1.8596 H 1 noname 0.0625 40 H11 -3.9378 -3.0077 -0.3500 H 1 noname 0.0625 41 H12 1.9771 5.1701 -2.0888 H 1 noname 0.0430 42 H13 1.3700 6.7304 -1.2164 H 1 noname 0.0430 43 H14 3.5893 5.8103 1.2800 H 1 noname 0.0430 44 H15 3.2492 3.9559 1.1797 H 1 noname 0.0430 45 H16 -6.5118 -1.9860 -0.9159 H 1 noname 0.0279 46 H17 -6.3562 -0.9246 -2.3363 H 1 noname 0.0279 47 H18 -5.5871 -2.5298 -2.3363 H 1 noname 0.0279 48 H19 3.4771 6.7025 -2.7741 H 1 noname 0.0283 49 H20 3.4505 7.5794 -1.1024 H 1 noname 0.0283 50 H21 5.4968 4.8124 0.3932 H 1 noname 0.0283 51 H22 4.4322 3.8391 -0.8249 H 1 noname 0.0283 52 H23 5.2904 6.6562 -0.7193 H 1 noname 0.0316 53 H24 6.4006 4.9614 -2.1931 H 1 noname 0.0433 54 H25 4.7517 4.8183 -3.1014 H 1 noname 0.0433 55 H26 6.5261 4.9874 -4.5584 H 1 noname 0.0394 56 H27 6.0092 6.4464 -5.4373 H 1 noname 0.0394 57 H28 7.5455 6.4464 -4.5383 H 1 noname 0.0394 58 H29 6.5430 7.2910 -1.5324 H 1 noname 0.0394 59 H30 7.7347 7.2394 -2.8536 H 1 noname 0.0394 60 H31 6.4591 8.4808 -2.8536 H 1 noname 0.0394 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 9 10 1 14 11 13 2 15 11 14 1 16 12 15 1 17 13 16 1 18 14 17 2 19 15 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 18 21 1 24 19 22 1 25 20 23 1 26 21 24 1 27 23 25 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 27 29 1 33 3 30 1 34 4 31 1 35 4 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 14 36 1 40 15 37 1 41 15 38 1 42 16 39 1 43 17 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 29 60 1 @SUBSTRUCTURE 1 noname 1