@MOLECULE 50184766 60 64 1 SMALL USER_CHARGES @ATOM 1 N1 3.5342 2.1681 -9.6433 N.2 1 noname -0.2588 2 C1 3.1432 3.3932 -10.1186 C.2 1 noname 0.0616 3 C2 3.4566 1.8029 -8.3264 C.2 1 noname 0.0605 4 N2 3.2475 3.6918 -11.4208 N.3 1 noname -0.1091 5 C3 2.6272 4.3323 -9.1973 C.2 1 noname 0.0010 6 N3 2.9540 2.6993 -7.4186 N.2 1 noname -0.2416 7 C4 2.5427 3.9371 -7.8611 C.2 1 noname 0.1191 8 C5 2.1309 5.6418 -9.2911 C.2 1 noname 0.0512 9 N4 1.9853 4.9948 -7.2347 N.3 1 noname 0.0309 10 N5 1.7549 5.9680 -8.0469 N.2 1 noname -0.3004 11 C6 1.9933 6.5359 -10.3790 C.2 1 noname -0.0257 12 C7 1.5908 5.1143 -5.8937 C.3 1 noname -0.0077 13 C8 1.3803 7.8222 -10.2263 C.2 1 noname 0.0221 14 C9 2.4895 6.1459 -11.6461 C.2 1 noname -0.0029 15 C10 2.4777 6.1030 -5.1275 C.3 1 noname 0.0161 16 N6 1.2820 8.6652 -11.3050 N.2 1 noname -0.2474 17 C11 2.3732 7.0306 -12.7210 C.2 1 noname -0.0049 18 N7 2.3443 5.9451 -3.6634 N.3 1 noname -0.3016 19 C12 1.7727 8.2703 -12.5178 C.2 1 noname 0.0721 20 C13 2.7696 6.9111 -14.0411 C.2 1 noname -0.0325 21 C14 2.8086 7.1992 -2.9783 C.3 1 noname -0.0014 22 C15 2.8520 4.6129 -3.1508 C.3 1 noname -0.0014 23 N8 1.7918 8.9217 -13.6885 N.3 1 noname -0.0402 24 C16 2.3845 8.1218 -14.6103 C.2 1 noname -0.1143 25 C17 3.5527 7.0277 -1.6403 C.3 1 noname -0.0363 26 C18 4.2714 4.6489 -2.5667 C.3 1 noname -0.0363 27 C19 4.4649 5.7704 -1.5114 C.3 1 noname -0.0262 28 C20 5.9319 6.2044 -1.4915 C.3 1 noname 0.0005 29 N9 6.1620 7.0922 -0.3529 N.3 1 noname -0.3090 30 C21 7.5638 7.5070 -0.3339 C.3 1 noname -0.0136 31 C22 5.8459 6.3860 0.8875 C.3 1 noname -0.0136 32 H1 3.7892 0.8156 -8.0061 H 1 noname 0.1062 33 H2 2.4149 3.8043 -11.9813 H 1 noname 0.1258 34 H3 4.1587 3.8043 -11.8417 H 1 noname 0.1258 35 H4 0.5850 5.5319 -5.9384 H 1 noname 0.0504 36 H5 1.7510 4.1230 -5.4698 H 1 noname 0.0504 37 H6 0.9814 8.1657 -9.2719 H 1 noname 0.0847 38 H7 2.9572 5.1723 -11.7929 H 1 noname 0.0637 39 H8 3.5116 5.8450 -5.3568 H 1 noname 0.0447 40 H9 2.1034 7.1024 -5.3495 H 1 noname 0.0447 41 H10 3.2660 6.0661 -14.5181 H 1 noname 0.0643 42 H11 3.5338 7.6360 -3.6649 H 1 noname 0.0430 43 H12 1.8918 7.7379 -2.7386 H 1 noname 0.0430 44 H13 2.1943 4.3524 -2.3216 H 1 noname 0.0430 45 H14 2.9059 3.9673 -4.0273 H 1 noname 0.0430 46 H15 1.4251 9.8493 -13.8475 H 1 noname 0.1537 47 H16 2.5296 8.4087 -15.6518 H 1 noname 0.0789 48 H17 4.2252 7.8834 -1.5789 H 1 noname 0.0283 49 H18 2.7682 6.8965 -0.8950 H 1 noname 0.0283 50 H19 4.3980 3.7056 -2.0354 H 1 noname 0.0283 51 H20 4.9291 4.8977 -3.3996 H 1 noname 0.0283 52 H21 4.1722 5.3088 -0.5683 H 1 noname 0.0316 53 H22 6.5352 5.3158 -1.3059 H 1 noname 0.0433 54 H23 6.1086 6.8069 -2.3825 H 1 noname 0.0433 55 H24 7.8994 7.6063 0.6984 H 1 noname 0.0394 56 H25 8.1711 6.7586 -0.8430 H 1 noname 0.0394 57 H26 7.6661 8.4654 -0.8430 H 1 noname 0.0394 58 H27 5.8899 5.3106 0.7147 H 1 noname 0.0394 59 H28 6.5685 6.6603 1.6561 H 1 noname 0.0394 60 H29 4.8436 6.6603 1.2165 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 20 1 22 17 19 1 23 18 21 1 24 18 22 1 25 19 23 1 26 20 24 2 27 21 25 1 28 22 26 1 29 23 24 1 30 25 27 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 29 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 12 35 1 40 12 36 1 41 13 37 1 42 14 38 1 43 15 39 1 44 15 40 1 45 20 41 1 46 21 42 1 47 21 43 1 48 22 44 1 49 22 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 30 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 31 60 1 @SUBSTRUCTURE 1 noname 1