@MOLECULE 76966247 54 53 1 SMALL USER_CHARGES @ATOM 1 N1 9.7928 -1.3409 -4.2449 N.3 1 noname -0.3304 2 C1 3.9903 -0.9986 -1.9000 C.3 1 noname -0.0533 3 C2 5.4220 -0.4744 -2.0480 C.3 1 noname -0.0532 4 C3 3.2247 -0.0762 -0.9551 C.3 1 noname -0.0530 5 C4 6.1980 -1.4055 -2.9903 C.3 1 noname -0.0521 6 C5 1.7936 -0.6278 -0.7892 C.3 1 noname -0.0498 7 C6 7.6423 -0.8946 -3.1497 C.3 1 noname -0.0409 8 C7 1.0637 0.2653 0.2277 C.3 1 noname -0.0350 9 C8 8.4212 -1.8261 -4.0934 C.3 1 noname -0.0076 10 C9 -0.3481 -0.1187 0.3159 C.2 1 noname -0.0870 11 C10 0.9275 3.9554 -3.2608 C.3 1 noname -0.0498 12 C11 2.4394 4.1728 -2.9913 C.3 1 noname -0.0532 13 C12 0.5741 2.5092 -2.8690 C.3 1 noname -0.0350 14 C13 -1.4122 0.6395 -0.0211 C.2 1 noname -0.0859 15 C14 2.8340 5.5886 -3.4486 C.3 1 noname -0.0561 16 C15 -1.3320 2.0255 -0.5128 C.3 1 noname -0.0169 17 C16 -0.8744 2.2958 -2.9587 C.2 1 noname -0.0870 18 C17 -1.7213 2.0604 -1.9340 C.2 1 noname -0.0859 19 C18 4.3317 5.8538 -3.2340 C.3 1 noname -0.0654 20 H1 3.4902 -1.0153 -2.8756 H 1 noname 0.0266 21 H2 3.9981 -2.0102 -1.4808 H 1 noname 0.0266 22 H3 5.4024 0.5420 -2.4599 H 1 noname 0.0266 23 H4 5.9078 -0.4498 -1.0650 H 1 noname 0.0266 24 H5 3.2026 0.9420 -1.3704 H 1 noname 0.0267 25 H6 3.7105 -0.0393 0.0275 H 1 noname 0.0267 26 H7 5.6994 -1.4305 -3.9670 H 1 noname 0.0267 27 H8 6.2034 -2.4205 -2.5740 H 1 noname 0.0267 28 H9 1.2758 -0.6066 -1.7670 H 1 noname 0.0270 29 H10 1.8060 -1.6567 -0.3966 H 1 noname 0.0270 30 H11 7.6248 0.1219 -3.5602 H 1 noname 0.0279 31 H12 8.1287 -0.8681 -2.1673 H 1 noname 0.0279 32 H13 1.2720 1.2647 -0.1367 H 1 noname 0.0309 33 H14 1.5135 0.2560 1.2313 H 1 noname 0.0309 34 H15 7.9356 -1.8482 -5.0730 H 1 noname 0.0425 35 H16 8.4397 -2.8383 -3.6800 H 1 noname 0.0425 36 H17 -0.5402 -1.0451 0.6682 H 1 noname 0.0572 37 H18 0.3341 4.6657 -2.6535 H 1 noname 0.0270 38 H19 0.6819 4.0850 -4.3261 H 1 noname 0.0270 39 H20 2.6387 4.0434 -1.9145 H 1 noname 0.0266 40 H21 2.9907 3.3990 -3.5442 H 1 noname 0.0266 41 H22 1.0045 2.4402 -1.8773 H 1 noname 0.0309 42 H23 1.1039 1.7429 -3.4578 H 1 noname 0.0309 43 H24 -2.3376 0.2285 0.0730 H 1 noname 0.0575 44 H25 2.2487 6.3198 -2.8820 H 1 noname 0.0264 45 H26 2.5931 5.6896 -4.5098 H 1 noname 0.0264 46 H27 -1.9184 2.7202 0.1037 H 1 noname 0.0353 47 H28 -0.3626 2.4643 -0.3473 H 1 noname 0.0353 48 H29 10.3067 -1.9625 -4.8726 H 1 noname 0.1184 49 H30 9.7790 -0.3969 -4.6364 H 1 noname 0.1184 50 H31 -1.2786 2.3464 -3.8823 H 1 noname 0.0572 51 H32 -2.7020 1.9062 -2.1537 H 1 noname 0.0575 52 H33 4.5735 6.8627 -3.5681 H 1 noname 0.0230 53 H34 4.5701 5.7549 -2.1750 H 1 noname 0.0230 54 H35 4.9141 5.1320 -3.8065 H 1 noname 0.0230 @BOND 1 1 9 1 2 1 48 1 3 1 49 1 4 2 3 1 5 2 4 1 6 2 20 1 7 2 21 1 8 3 5 1 9 3 22 1 10 3 23 1 11 4 6 1 12 4 24 1 13 4 25 1 14 5 7 1 15 5 26 1 16 5 27 1 17 6 8 1 18 6 28 1 19 6 29 1 20 7 9 1 21 7 30 1 22 7 31 1 23 8 10 1 24 8 32 1 25 8 33 1 26 9 34 1 27 9 35 1 28 10 14 2 29 10 36 1 30 11 12 1 31 11 13 1 32 11 37 1 33 11 38 1 34 12 15 1 35 12 39 1 36 12 40 1 37 13 17 1 38 13 41 1 39 13 42 1 40 14 16 1 41 14 43 1 42 15 19 1 43 15 44 1 44 15 45 1 45 16 18 1 46 16 46 1 47 16 47 1 48 17 18 2 49 17 50 1 50 18 51 1 51 19 52 1 52 19 53 1 53 19 54 1 @SUBSTRUCTURE 1 noname 1