@MOLECULE DB00834 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 2.5301 6.0134 0.2243 O.2 1 noname -0.3007 2 C1 2.9148 4.8266 0.1477 C.2 1 noname 0.0958 3 C2 2.9039 3.9108 1.3086 C.2 1 noname 0.0296 4 C3 3.4452 4.1968 -1.1866 C.3 1 noname 0.0142 5 C4 3.4194 2.6673 1.2581 C.2 1 noname -0.0244 6 C5 3.4298 2.6329 -1.1300 C.3 1 noname -0.0204 7 C6 4.0950 2.1976 0.1238 C.2 1 noname -0.0443 8 C7 3.3479 1.8484 2.4534 C.3 1 noname -0.0269 9 C8 5.3228 1.5805 0.2410 C.2 1 noname -0.0512 10 C9 4.7235 1.1901 2.7780 C.3 1 noname -0.0423 11 C10 6.1798 1.1644 -0.9445 C.3 1 noname 0.0064 12 C11 5.8302 1.3139 1.6709 C.3 1 noname -0.0153 13 C12 6.3631 2.0726 -2.1901 C.2 1 noname -0.0826 14 C13 7.6852 0.9791 -0.6292 C.3 1 noname -0.0331 15 C14 6.8502 0.1203 1.7085 C.3 1 noname -0.0255 16 C15 5.9693 1.6202 -3.4441 C.2 1 noname -0.0583 17 C16 6.9209 3.3382 -2.0515 C.2 1 noname -0.0583 18 C17 8.0190 0.4398 0.7796 C.3 1 noname 0.0120 19 C18 7.6830 -0.2896 2.9344 C.3 1 noname -0.0455 20 C19 6.1334 2.4334 -4.5594 C.2 1 noname -0.0664 21 C20 7.0850 4.1514 -3.1668 C.2 1 noname -0.0664 22 C21 8.7701 -0.8747 0.8300 C.3 1 noname 0.1308 23 C22 8.8029 1.5114 1.5401 C.3 1 noname -0.0556 24 C23 8.7622 -1.2019 2.3273 C.3 1 noname -0.0118 25 C24 6.6912 3.6990 -4.4207 C.2 1 noname -0.0341 26 O2 10.1072 -0.6728 0.3967 O.3 1 noname -0.3769 27 C25 8.0902 -1.8211 0.1249 C.1 1 noname -0.0803 28 N1 6.8494 4.4829 -5.4959 N.3 1 noname -0.1398 29 C26 7.4942 -2.6508 -0.4932 C.1 1 noname -0.0912 30 C27 5.6939 5.2702 -5.6776 C.3 1 noname -0.0087 31 C28 7.9655 5.3232 -5.3048 C.3 1 noname -0.0087 32 C29 6.8143 -3.5972 -1.1982 C.3 1 noname -0.0026 33 H1 2.4823 4.1733 2.2789 H 1 noname 0.0662 34 H2 2.7362 4.4818 -1.9639 H 1 noname 0.0353 35 H3 4.4919 4.4896 -1.2697 H 1 noname 0.0353 36 H4 2.3914 2.3119 -1.0475 H 1 noname 0.0320 37 H5 4.0515 2.2630 -1.9453 H 1 noname 0.0320 38 H6 3.1168 2.5447 3.2595 H 1 noname 0.0316 39 H7 2.6493 1.0489 2.2068 H 1 noname 0.0316 40 H8 5.1080 1.7411 3.6362 H 1 noname 0.0276 41 H9 4.5161 0.1234 2.8636 H 1 noname 0.0276 42 H10 5.5473 0.2982 -1.1386 H 1 noname 0.0399 43 H11 6.3522 2.2374 1.9217 H 1 noname 0.0352 44 H12 8.0343 0.2127 -1.3212 H 1 noname 0.0283 45 H13 8.1141 1.9805 -0.6634 H 1 noname 0.0283 46 H14 6.1366 -0.6818 1.5198 H 1 noname 0.0316 47 H15 5.5319 0.6278 -3.5528 H 1 noname 0.0626 48 H16 7.2297 3.6929 -1.0681 H 1 noname 0.0626 49 H17 8.1728 0.6021 3.3256 H 1 noname 0.0271 50 H18 7.0530 -0.8955 3.5856 H 1 noname 0.0271 51 H19 5.8246 2.0786 -5.5427 H 1 noname 0.0639 52 H20 7.5224 5.1438 -3.0580 H 1 noname 0.0639 53 H21 8.6874 1.3536 2.6124 H 1 noname 0.0237 54 H22 9.8581 1.4465 1.2748 H 1 noname 0.0237 55 H23 8.4215 2.4974 1.2748 H 1 noname 0.0237 56 H24 9.7246 -0.8955 2.7371 H 1 noname 0.0306 57 H25 8.4259 -2.2328 2.4380 H 1 noname 0.0306 58 H26 10.6816 -0.5860 1.1609 H 1 noname 0.2121 59 H27 5.2867 5.5477 -4.7053 H 1 noname 0.0398 60 H28 5.9520 6.1713 -6.2340 H 1 noname 0.0398 61 H29 4.9498 4.7003 -6.2340 H 1 noname 0.0398 62 H30 8.1418 5.4559 -4.2374 H 1 noname 0.0398 63 H31 8.8440 4.8706 -5.7646 H 1 noname 0.0398 64 H32 7.7734 6.2926 -5.7646 H 1 noname 0.0398 65 H33 6.3225 -4.2817 -0.5070 H 1 noname 0.0365 66 H34 6.0653 -3.1144 -1.8259 H 1 noname 0.0365 67 H35 7.5109 -4.1529 -1.8259 H 1 noname 0.0365 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 2 10 8 10 1 11 9 11 1 12 9 12 1 13 12 10 1 14 11 13 1 15 11 14 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 15 19 1 21 15 18 1 22 16 20 1 23 17 21 2 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 21 25 1 29 22 26 1 30 22 27 1 31 22 24 1 32 25 28 1 33 27 29 3 34 28 30 1 35 28 31 1 36 29 32 1 37 3 33 1 38 4 34 1 39 4 35 1 40 6 36 1 41 6 37 1 42 8 38 1 43 8 39 1 44 10 40 1 45 10 41 1 46 11 42 1 47 12 43 1 48 14 44 1 49 14 45 1 50 15 46 1 51 16 47 1 52 17 48 1 53 19 49 1 54 19 50 1 55 20 51 1 56 21 52 1 57 23 53 1 58 23 54 1 59 23 55 1 60 24 56 1 61 24 57 1 62 26 58 1 63 30 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 31 64 1 69 32 65 1 70 32 66 1 71 32 67 1 @SUBSTRUCTURE 1 noname 1