@MOLECULE 119058017 76 82 1 SMALL USER_CHARGES @ATOM 1 O1 0.5144 3.1059 -1.5675 O.3 1 noname -0.1883 2 O2 3.5511 1.3619 -0.5291 O.3 1 noname -0.1974 3 O3 1.8840 -0.8640 -1.9129 O.3 1 noname -0.1333 4 O4 2.9399 5.2025 -1.8827 O.3 1 noname -0.2048 5 O5 -0.4505 -0.2148 -1.4831 O.3 1 noname -0.1179 6 O6 -1.3351 2.2673 -0.5369 O.2 1 noname -0.2394 7 O7 5.2497 0.1129 0.1905 O.2 1 noname -0.2564 8 O8 7.2096 4.7264 -2.8130 O.3 1 noname -0.2693 9 O9 4.8421 5.9329 -2.8136 O.2 1 noname -0.2571 10 O10 7.0778 2.4624 0.9541 O.3 1 noname -0.2693 11 O11 3.8826 -0.7057 -2.6343 O.2 1 noname -0.2532 12 O12 2.1348 -6.0824 -4.0032 O.3 1 noname -0.2693 13 O13 0.7277 -6.4717 -2.0921 O.3 1 noname -0.2693 14 O14 -1.8573 -0.9622 -1.4127 O.2 1 noname -0.2526 15 O15 7.9545 3.0183 -4.7909 O.3 1 noname -0.2632 16 O16 7.6539 0.2987 -4.4442 O.3 1 noname -0.2729 17 O17 6.5560 4.0603 3.0764 O.3 1 noname -0.2632 18 O18 5.0464 6.3462 2.7753 O.3 1 noname -0.2729 19 O19 4.7185 -6.4966 -3.8753 O.3 1 noname -0.2631 20 O20 6.3940 -4.4683 -3.2849 O.3 1 noname -0.2729 21 O21 -1.8273 -6.9647 -2.4351 O.3 1 noname -0.2631 22 O22 -3.6198 -5.0340 -2.0723 O.3 1 noname -0.2729 23 C1 1.9528 3.0361 -1.4793 C.3 1 noname 0.1247 24 C2 2.6616 1.6187 -1.6386 C.3 1 noname 0.1463 25 C3 1.7198 0.4717 -1.6532 C.2 1 noname 0.1065 26 C4 2.4295 4.0508 -2.5285 C.3 1 noname 0.0867 27 C5 0.3852 0.7957 -1.3845 C.2 1 noname 0.1355 28 C6 -0.2309 2.0951 -1.1053 C.2 1 noname 0.1459 29 C7 6.0792 2.9590 -1.6033 C.2 1 noname 0.0358 30 C8 5.7820 1.5653 -1.5325 C.2 1 noname 0.0142 31 C9 5.7553 3.8526 -0.5280 C.2 1 noname 0.0356 32 C10 4.8720 1.0138 -0.5920 C.2 1 noname 0.0954 33 C11 4.9519 5.0249 -0.6617 C.2 1 noname 0.0142 34 C12 2.0779 -3.9260 -2.6991 C.2 1 noname 0.0368 35 C13 0.5922 -3.9406 -2.3679 C.2 1 noname 0.0370 36 C14 3.1125 -2.8889 -2.5880 C.2 1 noname 0.0146 37 C15 4.2761 5.3711 -1.8498 C.2 1 noname 0.0931 38 C16 -0.5021 -2.9284 -2.0246 C.2 1 noname 0.0147 39 C17 2.9607 -1.5036 -2.3588 C.2 1 noname 0.1090 40 C18 6.8396 3.4295 -2.7064 C.2 1 noname 0.0619 41 C19 6.4113 0.6847 -2.4441 C.2 1 noname 0.0217 42 C20 6.2913 3.5505 0.7531 C.2 1 noname 0.0619 43 C21 -0.7564 -1.5077 -1.7064 C.2 1 noname 0.1123 44 C22 4.7281 5.8551 0.4606 C.2 1 noname 0.0215 45 C23 2.7439 -5.0916 -3.3091 C.2 1 noname 0.0622 46 C24 0.0333 -5.3097 -2.3169 C.2 1 noname 0.0622 47 C25 4.5321 -3.1486 -2.7451 C.2 1 noname 0.0228 48 C26 7.3052 2.5489 -3.6999 C.2 1 noname 0.0710 49 C27 7.1290 1.1682 -3.5455 C.2 1 noname 0.0496 50 C28 -1.8606 -3.4427 -1.9666 C.2 1 noname 0.0230 51 C29 6.0424 4.3749 1.8631 C.2 1 noname 0.0708 52 C30 5.2690 5.5338 1.7144 C.2 1 noname 0.0496 53 C31 4.1448 -5.3424 -3.4355 C.2 1 noname 0.0719 54 C32 5.0506 -4.3510 -3.1424 C.2 1 noname 0.0499 55 C33 -1.3372 -5.6914 -2.3369 C.2 1 noname 0.0721 56 C34 -2.2903 -4.7301 -2.1572 C.2 1 noname 0.0499 57 H1 2.1819 3.3977 -0.4740 H 1 noname 0.0667 58 H2 3.1882 1.5722 -2.5918 H 1 noname 0.0713 59 H3 1.5927 4.3332 -3.1673 H 1 noname 0.0602 60 H4 3.2482 3.5927 -3.0835 H 1 noname 0.0602 61 H5 6.3478 -0.3269 -2.3278 H 1 noname 0.0659 62 H6 4.1602 6.7034 0.3797 H 1 noname 0.0659 63 H7 5.2808 -2.4549 -2.5981 H 1 noname 0.0659 64 H8 -2.7071 -2.9301 -1.7582 H 1 noname 0.0659 65 H9 7.7244 4.8525 -3.6373 H 1 noname 0.2183 66 H10 7.3479 2.4239 1.8953 H 1 noname 0.2183 67 H11 1.3390 -5.7262 -4.4506 H 1 noname 0.2183 68 H12 1.5017 -6.2844 -1.5208 H 1 noname 0.2183 69 H13 8.2035 2.2685 -5.3707 H 1 noname 0.2184 70 H14 7.4397 -0.6188 -4.1745 H 1 noname 0.2183 71 H15 6.2857 4.7376 3.7311 H 1 noname 0.2184 72 H16 4.4940 7.1056 2.4950 H 1 noname 0.2183 73 H17 4.0184 -7.1453 -4.0977 H 1 noname 0.2184 74 H18 6.6137 -5.3792 -3.5720 H 1 noname 0.2183 75 H19 -1.0818 -7.5983 -2.4917 H 1 noname 0.2184 76 H20 -3.7469 -5.9921 -2.2345 H 1 noname 0.2183 @BOND 1 1 23 1 2 1 28 1 3 2 24 1 4 2 32 1 5 3 25 1 6 3 39 1 7 4 26 1 8 4 37 1 9 5 27 1 10 5 43 1 11 6 28 2 12 7 32 2 13 8 40 1 14 8 65 1 15 9 37 2 16 10 42 1 17 10 66 1 18 11 39 2 19 12 45 1 20 12 67 1 21 13 46 1 22 13 68 1 23 14 43 2 24 15 48 1 25 15 69 1 26 16 49 1 27 16 70 1 28 17 51 1 29 17 71 1 30 18 52 1 31 18 72 1 32 19 53 1 33 19 73 1 34 20 54 1 35 20 74 1 36 21 55 1 37 21 75 1 38 22 56 1 39 22 76 1 40 23 24 1 41 23 26 1 42 23 57 1 43 24 25 1 44 24 58 1 45 25 27 2 46 26 59 1 47 26 60 1 48 27 28 1 49 29 30 1 50 29 31 1 51 29 40 2 52 30 32 1 53 30 41 2 54 31 33 1 55 31 42 2 56 33 37 1 57 33 44 2 58 34 35 1 59 34 36 1 60 34 45 2 61 35 38 1 62 35 46 2 63 36 39 1 64 36 47 2 65 38 43 1 66 38 50 2 67 40 48 1 68 41 49 1 69 41 61 1 70 42 51 1 71 44 52 1 72 44 62 1 73 45 53 1 74 46 55 1 75 47 54 1 76 47 63 1 77 48 49 2 78 50 56 1 79 50 64 1 80 51 52 2 81 53 54 2 82 55 56 2 @SUBSTRUCTURE 1 noname 1