@MOLECULE 76960234 85 89 1 SMALL USER_CHARGES @ATOM 1 O1 4.0834 6.7820 3.6118 O.3 1 noname -0.2052 2 O2 -1.0571 8.7518 5.0007 O.2 1 noname -0.2998 3 O3 -8.7168 5.5873 4.2287 O.3 1 noname -0.2172 4 O4 -6.8431 6.6682 4.8561 O.2 1 noname -0.2537 5 O5 5.8402 7.5723 4.7786 O.2 1 noname -0.2551 6 C1 -1.4185 8.1103 1.5010 C.3 1 noname -0.0128 7 C2 0.7444 7.2662 3.0356 C.3 1 noname -0.0184 8 C3 -0.8213 7.4696 2.8512 C.3 1 noname 0.0335 9 C4 -3.0446 7.7560 1.4681 C.3 1 noname -0.0047 10 C5 1.2319 6.4549 1.7530 C.3 1 noname -0.0276 11 C6 -0.5450 7.6293 0.2565 C.3 1 noname -0.0460 12 C7 2.7035 5.9329 1.8028 C.3 1 noname -0.0050 13 C8 0.9473 7.2125 0.4272 C.3 1 noname -0.0487 14 C9 -3.6536 7.5194 2.8344 C.2 1 noname -0.0311 15 C10 -5.0651 7.1285 3.0677 C.3 1 noname -0.0128 16 C11 -6.1157 7.7852 2.0325 C.3 1 noname -0.0258 17 C12 -4.0160 8.7819 0.7391 C.3 1 noname -0.0430 18 C13 1.0595 6.4652 4.3607 C.3 1 noname -0.0443 19 C14 -5.4982 8.9339 1.1995 C.3 1 noname -0.0464 20 C15 -1.5717 8.0777 4.0825 C.2 1 noname 0.0957 21 C16 -1.1153 9.6516 1.4000 C.3 1 noname -0.0581 22 C17 3.2737 5.6746 3.2329 C.3 1 noname 0.0727 23 C18 2.1977 5.4103 4.3168 C.3 1 noname -0.0250 24 C19 1.4947 8.6217 3.2700 C.3 1 noname -0.0586 25 C20 -3.3006 6.4680 0.6116 C.3 1 noname -0.0553 26 C21 -2.9502 7.7237 3.9679 C.2 1 noname 0.0252 27 C22 -5.1472 5.5777 3.2964 C.3 1 noname -0.0313 28 C23 -6.8171 6.7353 1.1047 C.3 1 noname -0.0462 29 C24 -6.5963 5.0717 3.1504 C.3 1 noname 0.0539 30 C25 2.8200 4.6554 0.9689 C.3 1 noname -0.0571 31 C26 3.6228 6.9801 1.1710 C.3 1 noname -0.0571 32 C27 -7.2210 5.3644 1.7610 C.3 1 noname -0.0379 33 C28 -7.2823 8.5431 2.7070 C.3 1 noname -0.0591 34 C29 -6.6409 3.5668 3.4228 C.3 1 noname -0.0502 35 C30 -7.3908 5.8171 4.1224 C.2 1 noname 0.1379 36 C31 5.1291 6.5996 4.4459 C.2 1 noname 0.1394 37 C32 5.4294 5.2663 4.9593 C.3 1 noname 0.0220 38 H1 -1.1732 6.4258 2.8075 H 1 noname 0.0398 39 H2 0.6479 5.5276 1.6938 H 1 noname 0.0315 40 H3 -1.0809 6.8486 -0.2834 H 1 noname 0.0273 41 H4 -0.5591 8.4448 -0.4665 H 1 noname 0.0273 42 H5 1.5805 8.0979 0.3716 H 1 noname 0.0270 43 H6 1.2558 6.6009 -0.4207 H 1 noname 0.0270 44 H7 -5.3537 7.4483 4.0548 H 1 noname 0.0355 45 H8 -3.5448 9.7640 0.7010 H 1 noname 0.0276 46 H9 -4.0440 8.4263 -0.2909 H 1 noname 0.0276 47 H10 0.1459 5.9989 4.7294 H 1 noname 0.0273 48 H11 1.3380 7.2272 5.0887 H 1 noname 0.0273 49 H12 -5.6175 9.8758 1.7349 H 1 noname 0.0272 50 H13 -6.1154 9.0795 0.3129 H 1 noname 0.0272 51 H14 -1.5356 10.0446 0.4742 H 1 noname 0.0236 52 H15 -1.5634 10.1665 2.2498 H 1 noname 0.0236 53 H16 -0.0370 9.8109 1.4059 H 1 noname 0.0236 54 H17 3.9332 4.8052 3.2094 H 1 noname 0.0615 55 H18 1.7689 4.4191 4.1689 H 1 noname 0.0293 56 H19 2.6746 5.3492 5.2950 H 1 noname 0.0293 57 H20 2.5610 8.4306 3.3903 H 1 noname 0.0236 58 H21 1.1076 9.1004 4.1695 H 1 noname 0.0236 59 H22 1.3373 9.2770 2.4133 H 1 noname 0.0236 60 H23 -4.3679 6.2470 0.5979 H 1 noname 0.0239 61 H24 -2.7611 5.6278 1.0487 H 1 noname 0.0239 62 H25 -2.9508 6.6339 -0.4074 H 1 noname 0.0239 63 H26 -3.4470 7.6157 4.8174 H 1 noname 0.0659 64 H27 -4.7771 5.3373 4.2930 H 1 noname 0.0284 65 H28 -4.5473 5.0562 2.5506 H 1 noname 0.0284 66 H29 -7.6934 7.1883 0.6410 H 1 noname 0.0272 67 H30 -6.0727 6.4807 0.3503 H 1 noname 0.0272 68 H31 4.6528 6.6249 1.2010 H 1 noname 0.0237 69 H32 3.5445 7.9147 1.7264 H 1 noname 0.0237 70 H33 3.3259 7.1469 0.1356 H 1 noname 0.0237 71 H34 3.8467 4.2911 1.0036 H 1 noname 0.0237 72 H35 2.1511 3.8955 1.3730 H 1 noname 0.0237 73 H36 2.5451 4.8693 -0.0639 H 1 noname 0.0237 74 H37 -8.3070 5.3007 1.8302 H 1 noname 0.0277 75 H38 -6.8940 4.5956 1.0609 H 1 noname 0.0277 76 H39 -7.9407 8.9527 1.9409 H 1 noname 0.0236 77 H40 -7.8444 7.8560 3.3396 H 1 noname 0.0236 78 H41 -6.8844 9.3548 3.3161 H 1 noname 0.0236 79 H42 -7.6653 3.2090 3.3196 H 1 noname 0.0241 80 H43 -6.2876 3.3701 4.4350 H 1 noname 0.0241 81 H44 -6.0015 3.0491 2.7078 H 1 noname 0.0241 82 H45 5.3716 5.2746 6.0478 H 1 noname 0.0336 83 H46 4.7070 4.5530 4.5626 H 1 noname 0.0336 84 H47 6.4337 4.9759 4.6509 H 1 noname 0.0336 85 H48 -9.3183 6.3089 4.5078 H 1 noname 0.2213 @BOND 1 22 1 1 2 1 36 1 3 2 20 2 4 3 35 1 5 3 85 1 6 4 35 2 7 5 36 2 8 6 8 1 9 6 9 1 10 6 11 1 11 6 21 1 12 7 8 1 13 7 10 1 14 7 18 1 15 7 24 1 16 8 20 1 17 8 38 1 18 9 14 1 19 9 17 1 20 9 25 1 21 10 12 1 22 10 13 1 23 10 39 1 24 11 13 1 25 11 40 1 26 11 41 1 27 12 22 1 28 12 30 1 29 12 31 1 30 13 42 1 31 13 43 1 32 14 15 1 33 14 26 2 34 15 16 1 35 15 27 1 36 15 44 1 37 16 19 1 38 16 28 1 39 16 33 1 40 17 19 1 41 17 45 1 42 17 46 1 43 18 23 1 44 18 47 1 45 18 48 1 46 19 49 1 47 19 50 1 48 20 26 1 49 21 51 1 50 21 52 1 51 21 53 1 52 22 23 1 53 22 54 1 54 23 55 1 55 23 56 1 56 24 57 1 57 24 58 1 58 24 59 1 59 25 60 1 60 25 61 1 61 25 62 1 62 26 63 1 63 27 29 1 64 27 64 1 65 27 65 1 66 28 32 1 67 28 66 1 68 28 67 1 69 29 32 1 70 29 34 1 71 29 35 1 72 30 71 1 73 30 72 1 74 30 73 1 75 31 68 1 76 31 69 1 77 31 70 1 78 32 74 1 79 32 75 1 80 33 76 1 81 33 77 1 82 33 78 1 83 34 79 1 84 34 80 1 85 34 81 1 86 36 37 1 87 37 82 1 88 37 83 1 89 37 84 1 @SUBSTRUCTURE 1 noname 1