@MOLECULE 178333 77 83 1 SMALL USER_CHARGES @ATOM 1 O1 5.5953 1.6809 -3.4802 O.2 1 noname -0.2883 2 C1 5.8440 2.4768 -4.4115 C.2 1 noname 0.0383 3 N1 7.1988 2.8626 -4.8305 N.3 1 noname -0.0608 4 C2 4.8021 3.1548 -5.2380 C.2 1 noname 0.0420 5 C3 7.6971 1.8496 -5.7723 C.3 1 noname 0.0353 6 C4 7.9007 4.0082 -4.4025 C.3 1 noname 0.0034 7 C5 4.7628 2.7626 -6.6052 C.2 1 noname 0.1075 8 C6 3.8331 4.1170 -4.7495 C.2 1 noname 0.0738 9 C7 7.0224 1.9418 -7.1664 C.3 1 noname 0.0843 10 C8 7.6005 5.1730 -5.3479 C.3 1 noname -0.0519 11 O2 5.5762 1.7807 -7.1735 O.3 1 noname -0.2253 12 N2 3.7867 3.2815 -7.4015 N.2 1 noname -0.2069 13 N3 2.9275 4.5532 -5.6693 N.2 1 noname -0.2357 14 C9 3.6636 4.6461 -3.4027 C.2 1 noname -0.0273 15 C10 7.6545 0.9147 -8.1078 C.3 1 noname -0.0342 16 C11 7.2810 3.3679 -7.6563 C.3 1 noname -0.0342 17 C12 2.8441 4.1689 -6.9689 C.2 1 noname 0.1040 18 C13 2.5901 5.5336 -2.9861 C.2 1 noname -0.0200 19 C14 4.6052 4.2109 -2.4272 C.2 1 noname -0.0200 20 N4 1.8347 4.6788 -7.7661 N.3 1 noname -0.0527 21 C15 2.5107 5.9827 -1.6242 C.2 1 noname -0.0247 22 C16 4.5515 4.6078 -1.0971 C.2 1 noname -0.0247 23 C17 2.1403 4.9935 -9.1658 C.3 1 noname 0.0325 24 C18 0.5159 4.9444 -7.1655 C.3 1 noname 0.0325 25 C19 3.5249 5.5342 -0.7103 C.2 1 noname -0.0064 26 C20 1.1448 6.0559 -9.7676 C.3 1 noname 0.0713 27 C21 -0.3066 6.0179 -7.9705 C.3 1 noname 0.0713 28 N5 3.5393 6.0827 0.5435 N.3 1 noname -0.1230 29 O3 0.6146 6.8727 -8.6929 O.3 1 noname -0.3721 30 C22 -0.1397 5.4096 -10.3216 C.3 1 noname -0.0229 31 C23 -1.1122 5.3902 -9.1223 C.3 1 noname -0.0229 32 C24 4.7597 6.2987 1.2560 C.2 1 noname 0.1294 33 O4 5.8563 6.0755 0.6991 O.2 1 noname -0.2522 34 N6 4.7272 6.7582 2.5720 N.3 1 noname -0.0940 35 C25 5.7453 6.4275 3.3915 C.2 1 noname -0.0001 36 N7 5.8024 6.9532 4.6291 N.2 1 noname -0.2076 37 N8 6.7974 5.5951 3.1311 N.3 1 noname -0.0148 38 C26 6.9358 6.4707 5.1763 C.2 1 noname 0.0128 39 C27 7.5296 5.5749 4.2588 C.2 1 noname -0.0559 40 C28 7.5044 6.7532 6.4515 C.2 1 noname -0.0099 41 C29 8.7223 4.8475 4.5735 C.2 1 noname -0.0351 42 C30 8.7007 6.0552 6.7641 C.2 1 noname -0.0438 43 C31 9.2873 5.1075 5.8530 C.2 1 noname -0.0476 44 H1 8.7518 2.0867 -5.9112 H 1 noname 0.0465 45 H2 7.4061 0.8927 -5.3389 H 1 noname 0.0465 46 H3 7.4878 4.2503 -3.4232 H 1 noname 0.0433 47 H4 8.9559 3.7537 -4.5012 H 1 noname 0.0433 48 H5 7.3708 6.0646 -4.7645 H 1 noname 0.0243 49 H6 8.4703 5.3643 -5.9764 H 1 noname 0.0243 50 H7 6.7466 4.9201 -5.9764 H 1 noname 0.0243 51 H8 8.1361 0.1322 -7.5213 H 1 noname 0.0260 52 H9 6.8810 0.4735 -8.7365 H 1 noname 0.0260 53 H10 8.3969 1.4065 -8.7365 H 1 noname 0.0260 54 H11 7.4012 4.0304 -6.7992 H 1 noname 0.0260 55 H12 8.1888 3.3859 -8.2595 H 1 noname 0.0260 56 H13 6.4374 3.7035 -8.2595 H 1 noname 0.0260 57 H14 1.8376 5.8655 -3.7015 H 1 noname 0.0630 58 H15 5.4119 3.5365 -2.7146 H 1 noname 0.0630 59 H16 1.7074 6.6419 -1.2952 H 1 noname 0.0639 60 H17 5.2803 4.2110 -0.3903 H 1 noname 0.0639 61 H18 3.1299 5.4495 -9.1402 H 1 noname 0.0462 62 H19 1.9850 4.0579 -9.7030 H 1 noname 0.0462 63 H20 -0.0219 3.9993 -7.2413 H 1 noname 0.0462 64 H21 0.7346 5.3700 -6.1862 H 1 noname 0.0462 65 H22 1.6855 6.6447 -10.5086 H 1 noname 0.0616 66 H23 -0.9243 6.5754 -7.2664 H 1 noname 0.0616 67 H24 2.6457 6.3291 0.9446 H 1 noname 0.1385 68 H25 -0.5519 6.0808 -11.0750 H 1 noname 0.0294 69 H26 0.0923 4.3765 -10.5803 H 1 noname 0.0294 70 H27 -1.3065 4.3490 -8.8649 H 1 noname 0.0294 71 H28 -1.9418 6.0587 -9.3524 H 1 noname 0.0294 72 H29 3.9721 7.3261 2.9288 H 1 noname 0.1414 73 H30 6.9943 5.0948 2.2762 H 1 noname 0.1553 74 H31 7.0515 7.4608 7.1461 H 1 noname 0.0645 75 H32 9.1734 4.1378 3.8801 H 1 noname 0.0643 76 H33 9.1789 6.2509 7.7239 H 1 noname 0.0623 77 H34 10.1897 4.5686 6.1417 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 1 44 38 40 1 45 38 39 2 46 39 41 1 47 40 42 2 48 41 43 2 49 42 43 1 50 5 44 1 51 5 45 1 52 6 46 1 53 6 47 1 54 10 48 1 55 10 49 1 56 10 50 1 57 15 51 1 58 15 52 1 59 15 53 1 60 16 54 1 61 16 55 1 62 16 56 1 63 18 57 1 64 19 58 1 65 21 59 1 66 22 60 1 67 23 61 1 68 23 62 1 69 24 63 1 70 24 64 1 71 26 65 1 72 27 66 1 73 28 67 1 74 30 68 1 75 30 69 1 76 31 70 1 77 31 71 1 78 34 72 1 79 37 73 1 80 40 74 1 81 41 75 1 82 42 76 1 83 43 77 1 @SUBSTRUCTURE 1 noname 1