@MOLECULE 50303299 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 2.9195 4.5146 -9.7207 O.2 1 noname -0.2544 2 C1 1.6776 4.5993 -9.8343 C.2 1 noname 0.1200 3 N1 0.8861 4.2572 -8.8086 N.3 1 noname -0.1235 4 N2 1.1378 5.0323 -10.9818 N.3 1 noname -0.1276 5 C2 1.4259 3.8243 -7.6611 C.2 1 noname -0.0033 6 C3 1.9293 5.3744 -12.0075 C.2 1 noname -0.0268 7 C4 2.6794 4.2784 -7.2679 C.2 1 noname -0.0218 8 C5 0.7325 2.9210 -6.8641 C.2 1 noname -0.0218 9 C6 1.3693 5.8235 -13.1978 C.2 1 noname -0.0346 10 C7 3.3103 5.2802 -11.8812 C.2 1 noname -0.0346 11 C8 3.2394 3.8293 -6.0776 C.2 1 noname -0.0118 12 C9 1.2925 2.4719 -5.6738 C.2 1 noname -0.0118 13 C10 2.1903 6.1784 -14.2618 C.2 1 noname -0.0539 14 C11 4.1313 5.6350 -12.9452 C.2 1 noname -0.0539 15 C12 2.5459 2.9260 -5.2805 C.2 1 noname -0.0180 16 C13 3.5714 6.0842 -14.1355 C.2 1 noname -0.0542 17 C14 3.1059 2.4769 -4.0903 C.2 1 noname 0.0745 18 C15 4.4337 6.4569 -15.2530 C.3 1 noname 0.0191 19 N3 2.4386 1.5796 -3.2795 N.2 1 noname -0.2585 20 N4 4.3348 2.9068 -3.6808 N.2 1 noname -0.2430 21 C16 4.6872 5.2309 -16.1326 C.3 1 noname 0.0472 22 C17 2.8893 1.1323 -2.0535 C.2 1 noname 0.0576 23 C18 4.8719 2.4222 -2.5272 C.2 1 noname 0.1130 24 O2 5.5259 5.5935 -17.2196 O.3 1 noname -0.3959 25 N5 2.0127 0.4583 -1.1989 N.3 1 noname -0.0865 26 C19 4.2138 1.5212 -1.6983 C.2 1 noname -0.0170 27 N6 6.0420 2.7216 -1.9505 N.3 1 noname 0.0463 28 C20 0.5961 0.8758 -1.1645 C.3 1 noname 0.0310 29 C21 2.5644 -0.5623 -0.3038 C.3 1 noname 0.0310 30 C22 5.0576 1.3083 -0.6033 C.2 1 noname 0.0332 31 N7 6.1417 2.0672 -0.8314 N.2 1 noname -0.2893 32 C23 7.0102 3.6039 -2.4723 C.3 1 noname -0.0146 33 C24 -0.1479 0.3710 0.1255 C.3 1 noname 0.0713 34 C25 1.6636 -0.7956 0.9598 C.3 1 noname 0.0713 35 C26 6.7358 5.0206 -1.9637 C.3 1 noname -0.0473 36 O3 0.8188 0.3578 1.2041 O.3 1 noname -0.3721 37 C27 -0.5504 -1.1180 0.0243 C.3 1 noname -0.0229 38 C28 0.6278 -1.8836 0.6670 C.3 1 noname -0.0229 39 H1 -0.1174 4.3257 -8.9004 H 1 noname 0.1385 40 H2 0.1343 5.1008 -11.0736 H 1 noname 0.1385 41 H3 3.2232 4.9867 -7.8929 H 1 noname 0.0639 42 H4 -0.2505 2.5648 -7.1725 H 1 noname 0.0639 43 H5 0.2863 5.8974 -13.2968 H 1 noname 0.0639 44 H6 3.7494 4.9280 -10.9478 H 1 noname 0.0639 45 H7 4.2224 4.1854 -5.7692 H 1 noname 0.0630 46 H8 0.7487 1.7635 -5.0488 H 1 noname 0.0630 47 H9 1.7512 6.5306 -15.1952 H 1 noname 0.0626 48 H10 5.2143 5.5611 -12.8461 H 1 noname 0.0626 49 H11 3.8648 7.1744 -15.8443 H 1 noname 0.0339 50 H12 5.3869 6.7483 -14.8119 H 1 noname 0.0339 51 H13 5.2612 4.5103 -15.5501 H 1 noname 0.0566 52 H14 3.7391 4.9364 -16.5826 H 1 noname 0.0566 53 H15 5.8561 4.8001 -17.6474 H 1 noname 0.2100 54 H16 0.6246 1.9644 -1.1166 H 1 noname 0.0462 55 H17 0.1356 0.3798 -2.0188 H 1 noname 0.0462 56 H18 2.5526 -1.4828 -0.8875 H 1 noname 0.0462 57 H19 3.5115 -0.1487 0.0425 H 1 noname 0.0462 58 H20 4.8998 0.6699 0.2660 H 1 noname 0.0865 59 H21 7.9598 3.2706 -2.0537 H 1 noname 0.0487 60 H22 6.8571 3.5948 -3.5514 H 1 noname 0.0487 61 H23 -0.9995 1.0202 0.3291 H 1 noname 0.0616 62 H24 2.3053 -0.9913 1.8189 H 1 noname 0.0616 63 H25 6.7356 5.0216 -0.8737 H 1 noname 0.0247 64 H26 7.5120 5.6939 -2.3275 H 1 noname 0.0247 65 H27 5.7645 5.3555 -2.3275 H 1 noname 0.0247 66 H28 -1.4284 -1.2695 0.6520 H 1 noname 0.0294 67 H29 -0.5835 -1.3834 -1.0324 H 1 noname 0.0294 68 H30 1.0488 -2.5497 -0.0862 H 1 noname 0.0294 69 H31 0.2887 -2.2856 1.6217 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 1 26 22 25 1 27 22 26 2 28 23 27 1 29 23 26 1 30 25 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 30 31 2 38 32 35 1 39 33 36 1 40 33 37 1 41 34 38 1 42 34 36 1 43 37 38 1 44 3 39 1 45 4 40 1 46 7 41 1 47 8 42 1 48 9 43 1 49 10 44 1 50 11 45 1 51 12 46 1 52 13 47 1 53 14 48 1 54 18 49 1 55 18 50 1 56 21 51 1 57 21 52 1 58 24 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 32 59 1 65 32 60 1 66 33 61 1 67 34 62 1 68 35 63 1 69 35 64 1 70 35 65 1 71 37 66 1 72 37 67 1 73 38 68 1 74 38 69 1 @SUBSTRUCTURE 1 noname 1