@MOLECULE FDBD00610 88 87 0 0 0 SMALL USER_CHARGES @ATOM 1 O 15.0349 -2.6814 -0.8550 O.3 1 UNK -0.2925 2 O1 2.0202 2.5551 -0.0097 O.3 1 UNK -0.2925 3 O2 16.4635 0.2789 0.4135 O.2 1 UNK -0.2735 4 O3 6.8424 1.8707 -0.8103 O.2 1 UNK -0.2758 5 O4 19.2319 -0.6821 -1.0459 O.2 1 UNK -0.2758 6 O5 28.5101 2.1329 0.1341 O.3 1 UNK -0.2925 7 O6 3.1365 -0.5467 1.2278 O.2 1 UNK -0.2735 8 O7 28.0233 -1.3544 -0.1166 O.2 1 UNK -0.2738 9 N 15.1944 -1.3350 -0.5317 N.am 1 UNK -0.1838 10 N1 8.0122 0.1624 0.1048 N.am 1 UNK -0.3153 11 N2 20.7107 -0.3065 0.6264 N.am 1 UNK -0.3153 12 N3 2.0015 1.3019 0.5941 N.am 1 UNK -0.1838 13 N4 27.9202 0.9059 -0.1857 N.am 1 UNK -0.1841 14 N5 -4.6545 -1.3785 -1.2485 N.4 1 UNK 0.2185 15 C 11.7312 0.1958 -0.6092 C.3 1 UNK -0.0501 16 C1 12.8848 -0.6806 -0.0883 C.3 1 UNK -0.0348 17 C2 10.4261 -0.2019 0.1044 C.3 1 UNK -0.0373 18 C3 24.1593 0.6286 -0.5804 C.3 1 UNK -0.0501 19 C4 14.1621 -0.3811 -0.8945 C.3 1 UNK 0.0417 20 C5 23.0341 0.4159 0.4485 C.3 1 UNK -0.0373 21 C6 9.2673 0.6620 -0.4258 C.3 1 UNK 0.0116 22 C7 25.5050 0.7585 0.1558 C.3 1 UNK -0.0348 23 C8 -0.1352 0.3117 -0.0560 C.3 1 UNK -0.0346 24 C9 -1.4872 -0.1786 0.4932 C.3 1 UNK -0.0468 25 C10 21.6940 0.2424 -0.2889 C.3 1 UNK 0.0116 26 C11 0.7532 0.7737 1.1135 C.3 1 UNK 0.0417 27 C12 -2.4012 -0.5804 -0.6788 C.3 1 UNK -0.0126 28 C13 26.6427 0.8804 -0.8747 C.3 1 UNK 0.0417 29 C14 17.3279 -1.9238 0.4778 C.3 1 UNK 0.0344 30 C15 18.5705 -1.2998 1.1467 C.3 1 UNK 0.0323 31 C16 5.6199 0.2603 0.4305 C.3 1 UNK 0.0323 32 C17 4.3894 1.1483 0.1515 C.3 1 UNK 0.0344 33 C18 16.2910 -0.8934 0.1182 C.2 1 UNK 0.2385 34 C19 6.8781 0.8430 -0.1516 C.2 1 UNK 0.2135 35 C20 19.5309 -0.7343 0.1370 C.2 1 UNK 0.2135 36 C21 -3.7582 -1.0566 -0.1287 C.3 1 UNK -0.0354 37 C22 3.1209 0.5571 0.7059 C.2 1 UNK 0.2385 38 C23 28.5080 -0.2641 0.1407 C.2 1 UNK 0.2349 39 C24 29.8265 -0.2034 0.8580 C.3 1 UNK 0.0143 40 H 14.1909 -2.8053 -1.3167 H 1 UNK 0.2417 41 H1 1.1274 2.9340 0.0041 H 1 UNK 0.2417 42 H2 27.9437 2.8554 -0.1791 H 1 UNK 0.2417 43 H3 7.9899 -0.6612 0.6438 H 1 UNK 0.1487 44 H4 20.9029 -0.3653 1.5902 H 1 UNK 0.1487 45 H5 -5.5536 -1.6940 -0.8845 H 1 UNK 0.1994 46 H6 -4.2387 -2.1178 -1.8151 H 1 UNK 0.1994 47 H7 -4.7931 -0.5471 -1.8229 H 1 UNK 0.1994 48 H8 11.6204 0.0508 -1.6635 H 1 UNK 0.0266 49 H9 11.9470 1.2253 -0.4130 H 1 UNK 0.0266 50 H10 12.6267 -1.7130 -0.1997 H 1 UNK 0.0281 51 H11 13.0572 -0.4654 0.9456 H 1 UNK 0.0281 52 H12 10.5339 -0.0466 1.1576 H 1 UNK 0.0280 53 H13 10.2167 -1.2341 -0.0844 H 1 UNK 0.0280 54 H14 23.9694 1.5219 -1.1380 H 1 UNK 0.0266 55 H15 24.1959 -0.2061 -1.2488 H 1 UNK 0.0266 56 H16 13.9518 -0.4629 -1.9404 H 1 UNK 0.0489 57 H17 14.4987 0.6109 -0.6764 H 1 UNK 0.0489 58 H18 22.9777 1.2653 1.0967 H 1 UNK 0.0280 59 H19 23.2398 -0.4601 1.0275 H 1 UNK 0.0280 60 H20 9.4074 1.6765 -0.1158 H 1 UNK 0.0462 61 H21 9.2472 0.6163 -1.4946 H 1 UNK 0.0462 62 H22 25.6647 -0.1080 0.7630 H 1 UNK 0.0281 63 H23 25.4901 1.6302 0.7762 H 1 UNK 0.0281 64 H24 -0.2974 1.1299 -0.7262 H 1 UNK 0.0281 65 H25 0.3488 -0.4860 -0.5798 H 1 UNK 0.0281 66 H26 -1.9503 0.6063 1.0540 H 1 UNK 0.0268 67 H27 -1.3286 -1.0248 1.1285 H 1 UNK 0.0268 68 H28 21.3575 1.1928 -0.6472 H 1 UNK 0.0462 69 H29 21.8239 -0.4229 -1.1168 H 1 UNK 0.0462 70 H30 0.2461 1.5363 1.6669 H 1 UNK 0.0489 71 H31 0.9576 -0.0573 1.7558 H 1 UNK 0.0489 72 H32 -1.9431 -1.3724 -1.2336 H 1 UNK 0.0317 73 H33 -2.5514 0.2627 -1.3203 H 1 UNK 0.0317 74 H34 26.6129 0.0425 -1.5395 H 1 UNK 0.0489 75 H35 26.5214 1.7845 -1.4340 H 1 UNK 0.0489 76 H36 16.8914 -2.6290 1.1539 H 1 UNK 0.0364 77 H37 17.6473 -2.3950 -0.4282 H 1 UNK 0.0364 78 H38 19.0722 -2.0547 1.7154 H 1 UNK 0.0363 79 H39 18.2403 -0.4978 1.7734 H 1 UNK 0.0363 80 H40 5.4544 -0.7049 -0.0007 H 1 UNK 0.0363 81 H41 5.7461 0.1937 1.4909 H 1 UNK 0.0363 82 H42 4.2813 1.2640 -0.9067 H 1 UNK 0.0364 83 H43 4.5494 2.0902 0.6332 H 1 UNK 0.0364 84 H44 -3.6127 -1.9287 0.4739 H 1 UNK 0.0813 85 H45 -4.1942 -0.2812 0.4659 H 1 UNK 0.0813 86 H46 30.1730 -1.1970 1.0521 H 1 UNK 0.0323 87 H47 29.7052 0.3192 1.7838 H 1 UNK 0.0323 88 H48 30.5405 0.3108 0.2491 H 1 UNK 0.0323 @BOND 1 9 1 1 2 12 2 1 3 33 3 2 4 34 4 2 5 35 5 2 6 13 6 1 7 37 7 2 8 38 8 2 9 19 9 1 10 9 33 am 11 10 21 1 12 34 10 am 13 11 25 1 14 35 11 am 15 12 26 1 16 37 12 am 17 28 13 1 18 13 38 am 19 36 14 1 20 15 16 1 21 17 15 1 22 16 19 1 23 21 17 1 24 20 18 1 25 18 22 1 26 25 20 1 27 22 28 1 28 23 24 1 29 26 23 1 30 24 27 1 31 27 36 1 32 29 30 1 33 33 29 1 34 30 35 1 35 32 31 1 36 31 34 1 37 32 37 1 38 38 39 1 39 1 40 1 40 2 41 1 41 6 42 1 42 10 43 1 43 11 44 1 44 14 45 1 45 14 46 1 46 14 47 1 47 15 48 1 48 15 49 1 49 16 50 1 50 16 51 1 51 17 52 1 52 17 53 1 53 18 54 1 54 18 55 1 55 19 56 1 56 19 57 1 57 20 58 1 58 20 59 1 59 21 60 1 60 21 61 1 61 22 62 1 62 22 63 1 63 23 64 1 64 23 65 1 65 24 66 1 66 24 67 1 67 25 68 1 68 25 69 1 69 26 70 1 70 26 71 1 71 27 72 1 72 27 73 1 73 28 74 1 74 28 75 1 75 29 76 1 76 29 77 1 77 30 78 1 78 30 79 1 79 31 80 1 80 31 81 1 81 32 82 1 82 32 83 1 83 36 84 1 84 36 85 1 85 39 86 1 86 39 87 1 87 39 88 1