@MOLECULE 222657 74 79 1 SMALL USER_CHARGES @ATOM 1 S1 0.2606 1.3584 -1.2971 S.3 1 noname -0.0963 2 C1 1.4008 0.4862 -0.3316 C.2 1 noname 0.0202 3 C2 -1.3490 1.3355 -0.4919 C.3 1 noname -0.0134 4 C3 2.1643 1.1440 0.6692 C.2 1 noname 0.0607 5 C4 1.6003 -0.9124 -0.5183 C.2 1 noname 0.0471 6 N1 3.0709 0.4338 1.3958 N.2 1 noname -0.2342 7 N2 1.9950 2.4514 0.9982 N.3 1 noname -0.0864 8 N3 2.5347 -1.5000 0.2869 N.2 1 noname -0.2461 9 C5 0.8799 -1.7454 -1.4597 C.2 1 noname 0.0055 10 C6 3.2941 -0.9011 1.2455 C.2 1 noname 0.0668 11 C7 2.6903 3.4803 0.2390 C.3 1 noname 0.0282 12 C8 1.2781 2.7159 2.2370 C.3 1 noname 0.0282 13 C9 1.1088 -3.1653 -1.5087 C.2 1 noname 0.0246 14 C10 -0.1018 -1.2326 -2.3778 C.2 1 noname -0.0133 15 C11 4.2513 -1.6370 2.0057 C.2 1 noname -0.0182 16 C12 3.3161 4.5562 1.1837 C.3 1 noname 0.0599 17 C13 2.0564 3.7361 3.1249 C.3 1 noname 0.0599 18 N4 0.3976 -3.9369 -2.3985 N.2 1 noname -0.2460 19 C14 -0.8367 -2.0298 -3.2977 C.2 1 noname -0.0180 20 C15 4.3756 -3.0593 1.7965 C.2 1 noname -0.0126 21 C16 5.1046 -0.9432 2.9254 C.2 1 noname -0.0126 22 O1 3.3513 4.0881 2.5637 O.3 1 noname -0.3786 23 C17 -0.5399 -3.4198 -3.2647 C.2 1 noname 0.0062 24 C18 5.3750 -3.7845 2.5023 C.2 1 noname -0.0220 25 C19 6.1001 -1.6647 3.6348 C.2 1 noname -0.0220 26 C20 6.2224 -3.0804 3.4258 C.2 1 noname -0.0040 27 N5 7.1519 -3.7953 4.1480 N.3 1 noname -0.1236 28 C21 7.1503 -3.8088 5.5671 C.2 1 noname 0.1200 29 O2 6.0639 -3.6450 6.1632 O.2 1 noname -0.2544 30 N6 8.3424 -4.0024 6.3532 N.3 1 noname -0.1270 31 C22 8.5511 -3.5451 7.6460 C.2 1 noname -0.0201 32 C23 9.6117 -4.1447 8.4005 C.2 1 noname -0.0259 33 C24 7.7513 -2.4820 8.1928 C.2 1 noname -0.0259 34 C25 9.9011 -3.6238 9.7058 C.2 1 noname -0.0258 35 C26 8.0335 -2.0010 9.4928 C.2 1 noname -0.0258 36 C27 9.1216 -2.5391 10.2509 C.2 1 noname -0.0191 37 N7 9.3685 -2.0034 11.5155 N.3 1 noname -0.1263 38 C28 9.2174 -2.8644 12.7009 C.2 1 noname 0.1469 39 C29 9.6857 -0.5724 11.6691 C.3 1 noname 0.0345 40 O3 8.4502 -3.8508 12.7281 O.2 1 noname -0.2649 41 C30 10.0940 -2.4427 13.9182 C.3 1 noname 0.1208 42 C31 10.6972 -0.3369 12.8313 C.3 1 noname 0.0610 43 O4 10.1575 -0.9904 14.0123 O.3 1 noname -0.3707 44 H1 -1.2143 1.3374 0.5897 H 1 noname 0.0347 45 H2 -1.9164 2.2176 -0.7889 H 1 noname 0.0347 46 H3 -1.8912 0.4378 -0.7889 H 1 noname 0.0347 47 H4 3.5092 2.9611 -0.2590 H 1 noname 0.0459 48 H5 1.9158 3.9694 -0.3518 H 1 noname 0.0459 49 H6 0.3441 3.1875 1.9316 H 1 noname 0.0459 50 H7 1.2600 1.7629 2.7657 H 1 noname 0.0459 51 H8 1.8315 -3.6635 -0.8624 H 1 noname 0.0846 52 H9 -0.3036 -0.1614 -2.3763 H 1 noname 0.0630 53 H10 4.3607 4.6795 0.8980 H 1 noname 0.0580 54 H11 2.6481 5.4175 1.1920 H 1 noname 0.0580 55 H12 1.4901 4.6675 3.1243 H 1 noname 0.0580 56 H13 2.2870 3.2390 4.0672 H 1 noname 0.0580 57 H14 -1.5745 -1.6060 -3.9789 H 1 noname 0.0638 58 H15 3.7156 -3.5850 1.1065 H 1 noname 0.0630 59 H16 4.9968 0.1296 3.0848 H 1 noname 0.0630 60 H17 -1.0510 -4.1162 -3.9296 H 1 noname 0.0839 61 H18 5.4890 -4.8561 2.3391 H 1 noname 0.0639 62 H19 6.7588 -1.1409 4.3275 H 1 noname 0.0639 63 H20 7.8444 -4.3168 3.6297 H 1 noname 0.1385 64 H21 9.1162 -4.5147 5.9545 H 1 noname 0.1385 65 H22 10.1845 -4.9770 7.9914 H 1 noname 0.0639 66 H23 6.9330 -2.0417 7.6231 H 1 noname 0.0639 67 H24 10.7172 -4.0543 10.2862 H 1 noname 0.0640 68 H25 7.4095 -1.2120 9.9124 H 1 noname 0.0640 69 H26 10.1825 -0.2858 10.7421 H 1 noname 0.0463 70 H27 8.7467 -0.0975 11.9535 H 1 noname 0.0463 71 H28 9.5848 -2.7702 14.8246 H 1 noname 0.0664 72 H29 11.1161 -2.7656 13.7203 H 1 noname 0.0664 73 H30 11.6227 -0.8609 12.5927 H 1 noname 0.0580 74 H31 10.7173 0.7289 13.0586 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 12 1 12 8 10 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 1 18 13 18 1 19 14 19 2 20 15 20 2 21 15 21 1 22 16 22 1 23 17 22 1 24 18 23 2 25 19 23 1 26 20 24 1 27 21 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 37 38 1 43 37 39 1 44 38 40 2 45 38 41 1 46 39 42 1 47 41 43 1 48 42 43 1 49 3 44 1 50 3 45 1 51 3 46 1 52 11 47 1 53 11 48 1 54 12 49 1 55 12 50 1 56 13 51 1 57 14 52 1 58 16 53 1 59 16 54 1 60 17 55 1 61 17 56 1 62 19 57 1 63 20 58 1 64 21 59 1 65 23 60 1 66 24 61 1 67 25 62 1 68 27 63 1 69 30 64 1 70 32 65 1 71 33 66 1 72 34 67 1 73 35 68 1 74 39 69 1 75 39 70 1 76 41 71 1 77 41 72 1 78 42 73 1 79 42 74 1 @SUBSTRUCTURE 1 noname 1