@MOLECULE 50308135 86 91 1 SMALL USER_CHARGES @ATOM 1 O1 -4.2680 5.1994 -15.8208 O.2 1 noname -0.2544 2 C1 -3.1772 5.7081 -15.4832 C.2 1 noname 0.1202 3 N1 -3.1691 6.7227 -14.5030 N.3 1 noname -0.1234 4 N2 -1.9891 5.2502 -16.0941 N.3 1 noname -0.1232 5 C2 -4.3290 7.3808 -14.2368 C.2 1 noname -0.0025 6 C3 -2.0553 4.4619 -17.1957 C.2 1 noname -0.0050 7 C4 -5.1968 7.8570 -15.2865 C.2 1 noname -0.0216 8 C5 -4.6313 7.5246 -12.8492 C.2 1 noname -0.0216 9 C6 -1.1267 3.3852 -17.1918 C.2 1 noname -0.0197 10 C7 -3.0314 4.6417 -18.2635 C.2 1 noname -0.0197 11 C8 -6.4182 8.4614 -14.9293 C.2 1 noname -0.0110 12 C9 -5.8596 8.1392 -12.4986 C.2 1 noname -0.0110 13 C10 -1.1225 2.4665 -18.2771 C.2 1 noname -0.0094 14 C11 -3.0355 3.7322 -19.3449 C.2 1 noname -0.0094 15 C12 -6.7415 8.5989 -13.5416 C.2 1 noname -0.0178 16 C13 -2.0629 2.6975 -19.3312 C.2 1 noname -0.0108 17 C14 -7.9564 9.2484 -13.2049 C.2 1 noname 0.0802 18 C15 -1.9183 1.9033 -20.5581 C.2 1 noname 0.0139 19 N3 -8.2935 9.4723 -11.9186 N.2 1 noname -0.2427 20 N4 -8.8161 9.7175 -14.1429 N.2 1 noname -0.2427 21 O2 -2.5568 0.8432 -20.7346 O.2 1 noname -0.2951 22 N5 -0.9714 2.4270 -21.5806 N.3 1 noname -0.0679 23 C16 -9.4136 10.1315 -11.5401 C.2 1 noname 0.0970 24 C17 -9.9575 10.3858 -13.8462 C.2 1 noname 0.0970 25 C18 -0.5587 1.3344 -22.4812 C.3 1 noname 0.0076 26 C19 0.1556 3.3544 -21.1864 C.3 1 noname 0.0076 27 N6 -10.2594 10.5723 -12.5232 N.2 1 noname -0.2297 28 N7 -9.5869 10.3070 -10.1946 N.3 1 noname -0.0538 29 N8 -10.7039 10.8482 -14.8992 N.3 1 noname -0.0538 30 C20 0.6067 0.4291 -21.9599 C.3 1 noname -0.0241 31 C21 1.5882 2.7509 -21.0317 C.3 1 noname -0.0241 32 C22 -10.8156 9.8607 -9.5691 C.3 1 noname 0.0296 33 C23 -8.4578 10.7588 -9.3866 C.3 1 noname 0.0296 34 C24 -12.1206 10.5399 -14.9708 C.3 1 noname 0.0296 35 C25 -10.0221 11.5216 -15.9998 C.3 1 noname 0.0296 36 C26 1.6798 1.1976 -21.1145 C.3 1 noname 0.0115 37 C27 -10.5004 8.9420 -8.3390 C.3 1 noname 0.0600 38 C28 -8.1429 9.6947 -8.2839 C.3 1 noname 0.0600 39 C29 -12.5298 10.0762 -16.4104 C.3 1 noname 0.0600 40 C30 -10.3693 10.8275 -17.3569 C.3 1 noname 0.0600 41 N9 3.0181 0.8112 -21.5585 N.3 1 noname -0.3062 42 O3 -9.0869 8.5796 -8.2899 O.3 1 noname -0.3786 43 O4 -11.3558 9.7598 -17.2160 O.3 1 noname -0.3786 44 C31 3.1948 -0.6287 -21.3774 C.3 1 noname -0.0133 45 C32 3.1787 1.1480 -22.9721 C.3 1 noname -0.0133 46 H1 -2.3352 6.9772 -13.9932 H 1 noname 0.1385 47 H2 -1.0756 5.4909 -15.7368 H 1 noname 0.1385 48 H3 -4.9323 7.7610 -16.3396 H 1 noname 0.0639 49 H4 -3.9437 7.1749 -12.0792 H 1 noname 0.0639 50 H5 -0.4257 3.2653 -16.3658 H 1 noname 0.0639 51 H6 -3.7572 5.4549 -18.2535 H 1 noname 0.0639 52 H7 -7.0958 8.8138 -15.7070 H 1 noname 0.0630 53 H8 -6.1210 8.2562 -11.4469 H 1 noname 0.0630 54 H9 -0.4306 1.6246 -18.2998 H 1 noname 0.0631 55 H10 -3.7584 3.8249 -20.1554 H 1 noname 0.0631 56 H11 -1.4405 0.6975 -22.5513 H 1 noname 0.0436 57 H12 -0.1835 1.8453 -23.3679 H 1 noname 0.0436 58 H13 0.2230 4.0597 -22.0147 H 1 noname 0.0436 59 H14 -0.1229 3.7057 -20.1928 H 1 noname 0.0436 60 H15 0.1453 -0.2845 -21.2772 H 1 noname 0.0296 61 H16 1.1271 0.0741 -22.8494 H 1 noname 0.0296 62 H17 2.1534 3.1197 -21.8877 H 1 noname 0.0296 63 H18 1.9035 3.0055 -20.0198 H 1 noname 0.0296 64 H19 -11.2922 10.7678 -9.1972 H 1 noname 0.0459 65 H20 -11.3151 9.2525 -10.3231 H 1 noname 0.0459 66 H21 -7.6079 10.7975 -10.0681 H 1 noname 0.0459 67 H22 -8.7993 11.6666 -8.8892 H 1 noname 0.0459 68 H23 -12.2595 9.6941 -14.2974 H 1 noname 0.0459 69 H24 -12.6254 11.4849 -14.7701 H 1 noname 0.0459 70 H25 -10.4379 12.5289 -16.0247 H 1 noname 0.0459 71 H26 -8.9581 11.3756 -15.8135 H 1 noname 0.0459 72 H27 1.5321 0.8589 -20.0890 H 1 noname 0.0467 73 H28 -10.6736 9.5283 -7.4365 H 1 noname 0.0580 74 H29 -11.0290 8.0002 -8.4868 H 1 noname 0.0580 75 H30 -7.1807 9.2460 -8.5309 H 1 noname 0.0580 76 H31 -8.2875 10.1764 -7.3169 H 1 noname 0.0580 77 H32 -13.0702 9.1346 -16.3138 H 1 noname 0.0580 78 H33 -12.9975 10.9241 -16.9108 H 1 noname 0.0580 79 H34 -10.8557 11.5726 -17.9865 H 1 noname 0.0580 80 H35 -9.4661 10.3260 -17.7045 H 1 noname 0.0580 81 H36 3.2232 -0.8603 -20.3127 H 1 noname 0.0394 82 H37 2.3631 -1.1582 -21.8423 H 1 noname 0.0394 83 H38 4.1298 -0.9413 -21.8423 H 1 noname 0.0394 84 H39 3.2453 0.2316 -23.5586 H 1 noname 0.0394 85 H40 2.3210 1.7317 -23.3062 H 1 noname 0.0394 86 H41 4.0895 1.7317 -23.1053 H 1 noname 0.0394 @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 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 36 1 40 32 37 1 41 33 38 1 42 34 39 1 43 35 40 1 44 36 41 1 45 37 42 1 46 38 42 1 47 39 43 1 48 40 43 1 49 41 44 1 50 41 45 1 51 3 46 1 52 4 47 1 53 7 48 1 54 8 49 1 55 9 50 1 56 10 51 1 57 11 52 1 58 12 53 1 59 13 54 1 60 14 55 1 61 25 56 1 62 25 57 1 63 26 58 1 64 26 59 1 65 30 60 1 66 30 61 1 67 31 62 1 68 31 63 1 69 32 64 1 70 32 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 35 71 1 77 36 72 1 78 37 73 1 79 37 74 1 80 38 75 1 81 38 76 1 82 39 77 1 83 39 78 1 84 40 79 1 85 40 80 1 86 44 81 1 87 44 82 1 88 44 83 1 89 45 84 1 90 45 85 1 91 45 86 1 @SUBSTRUCTURE 1 noname 1