@MOLECULE 178420 91 97 1 SMALL USER_CHARGES @ATOM 1 O1 5.5942 1.6845 -3.5208 O.2 1 noname -0.2883 2 C1 5.7620 2.4530 -4.4923 C.2 1 noname 0.0383 3 N1 7.0722 2.7651 -5.1023 N.3 1 noname -0.0608 4 C2 4.6714 3.1803 -5.1948 C.2 1 noname 0.0420 5 C3 7.4387 1.8305 -6.1814 C.3 1 noname 0.0353 6 C4 7.8850 3.8427 -4.6948 C.3 1 noname 0.0034 7 C5 4.4543 2.7985 -6.5508 C.2 1 noname 0.1075 8 C6 3.8348 4.1902 -4.5916 C.2 1 noname 0.0738 9 C7 6.5789 1.9927 -7.4598 C.3 1 noname 0.0843 10 C8 7.5275 5.0876 -5.5093 C.3 1 noname -0.0519 11 O2 5.1594 1.8082 -7.2284 O.3 1 noname -0.2253 12 N2 3.4160 3.3664 -7.2237 N.2 1 noname -0.2069 13 N3 2.8438 4.6637 -5.4047 N.2 1 noname -0.2357 14 C9 3.8510 4.7484 -3.2387 C.2 1 noname -0.0274 15 C10 7.0552 1.0018 -8.5238 C.3 1 noname -0.0342 16 C11 6.7566 3.4416 -7.9181 C.3 1 noname -0.0342 17 C12 2.5715 4.2875 -6.6754 C.2 1 noname 0.1040 18 C13 2.8182 5.6701 -2.7936 C.2 1 noname -0.0200 19 C14 4.8604 4.3483 -2.3045 C.2 1 noname -0.0200 20 N4 1.4851 4.8326 -7.3348 N.3 1 noname -0.0527 21 C15 2.7825 6.1324 -1.4390 C.2 1 noname -0.0248 22 C16 4.8474 4.7851 -0.9666 C.2 1 noname -0.0248 23 C17 1.6168 5.1142 -8.7627 C.3 1 noname 0.0325 24 C18 0.2617 5.1503 -6.5729 C.3 1 noname 0.0325 25 C19 3.8061 5.6747 -0.5435 C.2 1 noname -0.0064 26 C20 0.5915 6.2060 -9.2536 C.3 1 noname 0.0713 27 C21 -0.6343 6.2290 -7.2947 C.3 1 noname 0.0713 28 N5 3.7920 6.1420 0.7598 N.3 1 noname -0.1242 29 O3 0.2170 7.0473 -8.1328 O.3 1 noname -0.3721 30 C22 -0.7647 5.5902 -9.6440 C.3 1 noname -0.0229 31 C23 -1.5887 5.6191 -8.3385 C.3 1 noname -0.0229 32 C24 4.9614 6.7614 1.3261 C.2 1 noname 0.1196 33 O4 5.6713 7.4485 0.5604 O.2 1 noname -0.2544 34 N6 5.3828 6.6579 2.6947 N.3 1 noname -0.1327 35 C25 6.7072 6.7451 3.0967 C.2 1 noname -0.0525 36 C26 6.9667 7.1040 4.4679 C.2 1 noname -0.0357 37 C27 7.7997 6.4840 2.1889 C.2 1 noname -0.0357 38 C28 8.3264 7.2056 4.9251 C.2 1 noname -0.0584 39 C29 9.1492 6.5768 2.6520 C.2 1 noname -0.0584 40 C30 9.4347 6.9433 4.0222 C.2 1 noname -0.0308 41 N7 10.7701 7.0337 4.4562 N.3 1 noname -0.1341 42 C31 11.3433 8.2230 5.0611 C.3 1 noname 0.0159 43 C32 11.6874 5.9136 4.3191 C.3 1 noname 0.0159 44 C33 12.6215 8.7189 4.2991 C.3 1 noname 0.0112 45 C34 12.9095 6.2848 3.4255 C.3 1 noname 0.0112 46 N8 13.1482 7.7555 3.3059 N.3 1 noname -0.3037 47 C35 14.5739 8.0023 3.0961 C.3 1 noname -0.0132 48 H1 8.4598 2.0996 -6.4515 H 1 noname 0.0465 49 H2 7.2241 0.8400 -5.7802 H 1 noname 0.0465 50 H3 7.6173 4.0288 -3.6547 H 1 noname 0.0433 51 H4 8.9029 3.5495 -4.9516 H 1 noname 0.0433 52 H5 7.2916 5.9090 -4.8328 H 1 noname 0.0243 53 H6 8.3735 5.3660 -6.1377 H 1 noname 0.0243 54 H7 6.6627 4.8747 -6.1377 H 1 noname 0.0243 55 H8 7.4780 0.1224 -8.0381 H 1 noname 0.0260 56 H9 6.2114 0.7030 -9.1458 H 1 noname 0.0260 57 H10 7.8156 1.4742 -9.1458 H 1 noname 0.0260 58 H11 6.8362 4.0912 -7.0465 H 1 noname 0.0260 59 H12 7.6634 3.5245 -8.5172 H 1 noname 0.0260 60 H13 5.8967 3.7412 -8.5172 H 1 noname 0.0260 61 H14 2.0559 6.0214 -3.4890 H 1 noname 0.0630 62 H15 5.6670 3.6880 -2.6231 H 1 noname 0.0630 63 H16 2.0003 6.8116 -1.0999 H 1 noname 0.0639 64 H17 5.6210 4.4446 -0.2784 H 1 noname 0.0639 65 H18 2.6181 5.5308 -8.8725 H 1 noname 0.0462 66 H19 1.3596 4.1766 -9.2556 H 1 noname 0.0462 67 H20 -0.3045 4.2192 -6.5512 H 1 noname 0.0462 68 H21 0.6180 5.5933 -5.6429 H 1 noname 0.0462 69 H22 1.0561 6.7764 -10.0579 H 1 noname 0.0616 70 H23 -1.1571 6.8029 -6.5296 H 1 noname 0.0616 71 H24 2.9396 6.0326 1.2906 H 1 noname 0.1385 72 H25 -1.2430 6.2619 -10.3568 H 1 noname 0.0294 73 H26 -0.5933 4.5469 -9.9088 H 1 noname 0.0294 74 H27 -1.7878 4.5882 -8.0457 H 1 noname 0.0294 75 H28 -2.4158 6.3148 -8.4802 H 1 noname 0.0294 76 H29 4.7005 6.5137 3.4253 H 1 noname 0.1385 77 H30 6.1415 7.2971 5.1534 H 1 noname 0.0639 78 H31 7.6052 6.2160 1.1504 H 1 noname 0.0639 79 H32 8.5180 7.4830 5.9617 H 1 noname 0.0639 80 H33 9.9631 6.3673 1.9579 H 1 noname 0.0639 81 H34 10.5755 8.9886 4.9494 H 1 noname 0.0448 82 H35 11.6554 7.9052 6.0560 H 1 noname 0.0448 83 H36 12.0602 5.7271 5.3262 H 1 noname 0.0448 84 H37 11.1192 5.1437 3.7970 H 1 noname 0.0448 85 H38 12.3220 9.5856 3.7100 H 1 noname 0.0443 86 H39 13.4153 8.8117 5.0404 H 1 noname 0.0443 87 H40 13.7940 5.8952 3.9296 H 1 noname 0.0443 88 H41 12.6684 5.9548 2.4150 H 1 noname 0.0443 89 H42 15.0735 8.0888 4.0609 H 1 noname 0.0394 90 H43 15.0074 7.1742 2.5354 H 1 noname 0.0394 91 H44 14.7037 8.9280 2.5354 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 39 40 1 46 40 41 1 47 41 42 1 48 41 43 1 49 42 44 1 50 43 45 1 51 44 46 1 52 45 46 1 53 46 47 1 54 5 48 1 55 5 49 1 56 6 50 1 57 6 51 1 58 10 52 1 59 10 53 1 60 10 54 1 61 15 55 1 62 15 56 1 63 15 57 1 64 16 58 1 65 16 59 1 66 16 60 1 67 18 61 1 68 19 62 1 69 21 63 1 70 22 64 1 71 23 65 1 72 23 66 1 73 24 67 1 74 24 68 1 75 26 69 1 76 27 70 1 77 28 71 1 78 30 72 1 79 30 73 1 80 31 74 1 81 31 75 1 82 34 76 1 83 36 77 1 84 37 78 1 85 38 79 1 86 39 80 1 87 42 81 1 88 42 82 1 89 43 83 1 90 43 84 1 91 44 85 1 92 44 86 1 93 45 87 1 94 45 88 1 95 47 89 1 96 47 90 1 97 47 91 1 @SUBSTRUCTURE 1 noname 1