@MOLECULE 76959211 83 85 1 SMALL USER_CHARGES @ATOM 1 O1 5.5364 -2.7408 -5.3739 O.3 1 noname -0.3408 2 O2 5.8609 -2.0109 -3.2707 O.3 1 noname -0.2103 3 O3 5.1394 1.1356 -6.9225 O.3 1 noname -0.3873 4 O4 5.8387 -1.4240 -8.4382 O.3 1 noname -0.3874 5 O5 3.7998 0.3418 -4.4689 O.3 1 noname -0.3849 6 O6 8.2779 -3.2400 -4.8646 O.3 1 noname -0.3934 7 O7 5.7658 -6.4015 2.2206 O.3 1 noname -0.2756 8 N1 5.4128 0.5528 -1.0417 N.3 1 noname -0.0504 9 N2 6.0816 -0.0348 -1.9847 N.2 1 noname -0.3051 10 N3 4.7512 -9.9505 5.3692 N.3 1 noname -0.3160 11 C1 5.0161 -0.2137 -6.4976 C.3 1 noname 0.1134 12 C2 6.1719 -1.0570 -7.1075 C.3 1 noname 0.1112 13 C3 4.9910 -0.2675 -4.9445 C.3 1 noname 0.1338 14 C4 6.5742 -2.3282 -6.3038 C.3 1 noname 0.1124 15 C5 5.0596 -1.7478 -4.4357 C.3 1 noname 0.1940 16 C6 7.8692 -2.0571 -5.5355 C.3 1 noname 0.0722 17 C7 5.5356 -1.2304 -2.2110 C.2 1 noname 0.0787 18 C8 4.4962 -1.4223 -1.3109 C.2 1 noname 0.0426 19 C9 4.2667 -11.7417 6.9587 C.3 1 noname -0.0257 20 C10 4.4257 -0.2411 -0.5849 C.2 1 noname -0.0740 21 C11 3.5903 -2.5747 -1.2248 C.3 1 noname 0.0596 22 C12 3.4674 0.0782 0.4693 C.3 1 noname 0.0271 23 C13 3.6712 -10.6943 6.0157 C.3 1 noname 0.0001 24 C14 4.1585 -3.5742 -0.3249 C.2 1 noname -0.0705 25 C15 3.1365 -12.5200 7.6353 C.3 1 noname -0.0590 26 C16 5.1151 -11.0449 8.0243 C.3 1 noname -0.0590 27 C17 5.1438 -12.7075 6.1596 C.3 1 noname -0.0590 28 C18 2.6608 1.3148 0.0678 C.3 1 noname -0.0574 29 C19 4.2178 0.3599 1.7725 C.3 1 noname -0.0574 30 C20 4.1822 -8.9497 4.4681 C.3 1 noname -0.0026 31 C21 4.4428 -4.8510 -0.7950 C.2 1 noname -0.0453 32 C22 5.3124 -8.1713 3.7915 C.3 1 noname -0.0165 33 C23 4.4152 -3.2489 1.0019 C.2 1 noname -0.0497 34 C24 4.7169 -7.1239 2.8485 C.3 1 noname 0.0546 35 C25 4.9838 -5.8026 0.0617 C.2 1 noname -0.0362 36 C26 5.2404 -5.4773 1.3885 C.2 1 noname -0.0042 37 C27 4.9561 -4.2005 1.8586 C.2 1 noname -0.0396 38 C28 4.1732 -5.1927 -2.1886 C.3 1 noname 0.0007 39 H1 4.0703 -0.6069 -6.8702 H 1 noname 0.0658 40 H2 7.0599 -0.4251 -7.1209 H 1 noname 0.0657 41 H3 5.8879 0.2392 -4.5883 H 1 noname 0.0682 42 H4 6.8163 -3.1431 -6.9860 H 1 noname 0.0657 43 H5 4.0342 -2.0057 -4.2191 H 1 noname 0.0956 44 H6 7.6997 -1.2655 -4.8056 H 1 noname 0.0591 45 H7 8.6475 -1.7476 -6.2330 H 1 noname 0.0591 46 H8 5.0921 1.1757 -7.9005 H 1 noname 0.2106 47 H9 5.7048 -0.6159 -8.9762 H 1 noname 0.2106 48 H10 3.7704 1.2759 -4.7640 H 1 noname 0.2108 49 H11 2.6232 -2.2489 -0.8417 H 1 noname 0.0368 50 H12 3.4607 -3.0098 -2.2157 H 1 noname 0.0368 51 H13 2.7919 -0.7649 0.6139 H 1 noname 0.0360 52 H14 3.0463 -10.0062 6.5851 H 1 noname 0.0433 53 H15 3.0667 -11.1907 5.2566 H 1 noname 0.0433 54 H16 5.5987 1.4451 -0.7098 H 1 noname 0.1751 55 H17 9.1074 -3.0664 -4.3724 H 1 noname 0.2101 56 H18 3.5607 -13.2662 8.3071 H 1 noname 0.0236 57 H19 2.5116 -11.8320 8.2047 H 1 noname 0.0236 58 H20 2.5320 -13.0164 6.8762 H 1 noname 0.0236 59 H21 5.5393 -11.7911 8.6962 H 1 noname 0.0236 60 H22 5.9203 -10.4904 7.5423 H 1 noname 0.0236 61 H23 4.4902 -10.3568 8.5937 H 1 noname 0.0236 62 H24 5.5680 -13.4537 6.8314 H 1 noname 0.0236 63 H25 5.9490 -12.1530 5.6776 H 1 noname 0.0236 64 H26 4.5393 -13.2039 5.4004 H 1 noname 0.0236 65 H27 5.3179 -9.4851 6.0810 H 1 noname 0.1222 66 H28 3.5024 0.5983 2.5595 H 1 noname 0.0237 67 H29 4.7925 -0.5211 2.0585 H 1 noname 0.0237 68 H30 4.8933 1.2031 1.6279 H 1 noname 0.0237 69 H31 1.9453 1.5532 0.8548 H 1 noname 0.0237 70 H32 2.1261 1.1141 -0.8607 H 1 noname 0.0237 71 H33 3.3362 2.1580 -0.0769 H 1 noname 0.0237 72 H34 3.5777 -9.4461 3.7090 H 1 noname 0.0428 73 H35 3.5573 -8.2616 5.0375 H 1 noname 0.0428 74 H36 5.9373 -8.8594 3.2222 H 1 noname 0.0303 75 H37 5.9168 -7.6749 4.5507 H 1 noname 0.0303 76 H38 4.2065 -2.3120 1.3468 H 1 noname 0.0626 77 H39 4.1124 -7.6203 2.0894 H 1 noname 0.0572 78 H40 4.0920 -6.4358 3.4179 H 1 noname 0.0572 79 H41 5.1924 -6.7396 -0.2833 H 1 noname 0.0653 80 H42 5.1445 -3.9618 2.8322 H 1 noname 0.0650 81 H43 3.4625 -6.0181 -2.2294 H 1 noname 0.0280 82 H44 3.7539 -4.3265 -2.7005 H 1 noname 0.0280 83 H45 5.1020 -5.4885 -2.6764 H 1 noname 0.0280 @BOND 1 1 14 1 2 1 15 1 3 15 2 1 4 2 17 1 5 11 3 1 6 3 46 1 7 12 4 1 8 4 47 1 9 13 5 1 10 5 48 1 11 6 16 1 12 6 55 1 13 7 34 1 14 7 36 1 15 8 9 1 16 8 20 1 17 8 54 1 18 9 17 2 19 10 23 1 20 10 30 1 21 10 65 1 22 11 12 1 23 11 13 1 24 11 39 1 25 12 14 1 26 12 40 1 27 13 15 1 28 13 41 1 29 14 16 1 30 14 42 1 31 15 43 1 32 16 44 1 33 16 45 1 34 17 18 1 35 18 20 2 36 18 21 1 37 19 23 1 38 19 25 1 39 19 26 1 40 19 27 1 41 20 22 1 42 21 24 1 43 21 49 1 44 21 50 1 45 22 28 1 46 22 29 1 47 22 51 1 48 23 52 1 49 23 53 1 50 24 31 2 51 24 33 1 52 25 56 1 53 25 57 1 54 25 58 1 55 26 59 1 56 26 60 1 57 26 61 1 58 27 62 1 59 27 63 1 60 27 64 1 61 28 69 1 62 28 70 1 63 28 71 1 64 29 66 1 65 29 67 1 66 29 68 1 67 30 32 1 68 30 72 1 69 30 73 1 70 31 35 1 71 31 38 1 72 32 34 1 73 32 74 1 74 32 75 1 75 33 37 2 76 33 76 1 77 34 77 1 78 34 78 1 79 35 36 2 80 35 79 1 81 36 37 1 82 37 80 1 83 38 81 1 84 38 82 1 85 38 83 1 @SUBSTRUCTURE 1 noname 1