@MOLECULE 115945 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 1.9441 -0.4608 6.3257 O.2 1 noname -0.2948 2 C1 1.6527 0.3873 5.4549 C.2 1 noname 0.0154 3 N1 2.4685 1.6386 5.3386 N.3 1 noname -0.0677 4 C2 0.5098 0.1436 4.5543 C.2 1 noname -0.0086 5 C3 3.0638 2.0198 6.6519 C.3 1 noname 0.0076 6 C4 1.9929 2.8260 4.5544 C.3 1 noname 0.0076 7 C5 0.7275 -0.5548 3.3293 C.2 1 noname -0.0069 8 C6 -0.7725 0.6156 4.9603 C.2 1 noname -0.0110 9 C7 2.0905 2.8026 7.5777 C.3 1 noname -0.0241 10 C8 0.9442 3.7069 5.2896 C.3 1 noname -0.0241 11 C9 -0.3860 -0.7459 2.4653 C.2 1 noname -0.0240 12 C10 2.0515 -1.0573 2.9740 C.3 1 noname 0.0087 13 C11 -1.8792 0.4251 4.0894 C.2 1 noname -0.0274 14 C12 1.1250 3.8186 6.8493 C.3 1 noname 0.0122 15 C13 -1.6895 -0.2598 2.8280 C.2 1 noname -0.0147 16 N2 -0.2362 3.8512 7.4841 N.3 1 noname -0.2977 17 C14 -2.8083 -0.4345 1.9278 C.2 1 noname 0.0474 18 C15 -0.2867 4.6351 8.7725 C.3 1 noname 0.0114 19 C16 -1.0946 2.6146 7.3569 C.3 1 noname 0.0114 20 N3 -3.7608 0.5571 1.9872 N.2 1 noname -0.2232 21 C17 -2.9946 -1.5186 0.9965 C.2 1 noname 0.0397 22 C18 -1.2812 4.0807 9.8386 C.3 1 noname 0.0108 23 C19 -1.0722 1.7600 8.6477 C.3 1 noname 0.0108 24 C20 -4.8848 0.5882 1.2172 C.2 1 noname 0.0453 25 C21 -2.2189 -2.5720 0.7874 C.1 1 noname -0.0102 26 C22 -4.1595 -1.4626 0.2098 C.2 1 noname 0.0368 27 N4 -1.3466 2.5799 9.8693 N.3 1 noname -0.3037 28 N5 -5.0494 -0.4411 0.3355 N.2 1 noname -0.2318 29 C23 -1.5346 -3.5416 0.5688 C.1 1 noname -0.0269 30 C24 -4.4188 -2.5218 -0.7609 C.3 1 noname 0.0467 31 C25 -2.6145 2.1595 10.4637 C.3 1 noname -0.0132 32 C26 -0.7705 -4.6062 0.3390 C.2 1 noname -0.0258 33 C27 -5.7418 -3.2115 -0.4220 C.3 1 noname -0.0597 34 C28 0.4833 -4.7430 1.0123 C.2 1 noname 0.0129 35 C29 -1.1763 -5.6331 -0.5752 C.2 1 noname -0.0243 36 N6 1.2367 -5.8696 0.7377 N.2 1 noname -0.2633 37 C30 -0.3826 -6.7871 -0.8431 C.2 1 noname -0.0315 38 C31 0.8534 -6.8615 -0.1402 C.2 1 noname 0.0173 39 N7 1.6588 -7.9145 -0.3353 N.3 1 noname -0.1209 40 H1 3.2769 1.0746 7.1512 H 1 noname 0.0436 41 H2 3.8776 2.7021 6.4064 H 1 noname 0.0436 42 H3 2.8776 3.4486 4.4209 H 1 noname 0.0436 43 H4 1.4862 2.4057 3.6856 H 1 noname 0.0436 44 H5 -0.9044 1.1140 5.9207 H 1 noname 0.0631 45 H6 1.4441 2.0435 8.0181 H 1 noname 0.0296 46 H7 2.7319 3.4097 8.2166 H 1 noname 0.0296 47 H8 1.0949 4.7144 4.9020 H 1 noname 0.0296 48 H9 -0.0098 3.2018 5.1384 H 1 noname 0.0296 49 H10 -0.2394 -1.2680 1.5197 H 1 noname 0.0632 50 H11 2.6148 -1.2710 3.8823 H 1 noname 0.0280 51 H12 1.9482 -1.9700 2.3872 H 1 noname 0.0280 52 H13 2.5798 -0.3059 2.3872 H 1 noname 0.0280 53 H14 -2.8596 0.7990 4.3846 H 1 noname 0.0629 54 H15 1.6263 4.7712 7.0202 H 1 noname 0.0468 55 H16 0.7097 4.5339 9.2027 H 1 noname 0.0444 56 H17 -0.6605 5.6189 8.4888 H 1 noname 0.0444 57 H18 -2.1167 2.9739 7.2368 H 1 noname 0.0444 58 H19 -0.6333 2.0122 6.5743 H 1 noname 0.0444 59 H20 -0.8875 4.3701 10.8130 H 1 noname 0.0443 60 H21 -2.2767 4.4045 9.5350 H 1 noname 0.0443 61 H22 -1.9011 1.0560 8.5750 H 1 noname 0.0443 62 H23 -0.0530 1.3916 8.7650 H 1 noname 0.0443 63 H24 -5.6139 1.3940 1.3020 H 1 noname 0.1061 64 H25 -4.5441 -2.0234 -1.7221 H 1 noname 0.0329 65 H26 -3.6222 -3.2535 -0.6261 H 1 noname 0.0329 66 H27 -2.5330 2.1865 11.5503 H 1 noname 0.0394 67 H28 -3.4080 2.8340 10.1420 H 1 noname 0.0394 68 H29 -2.8477 1.1445 10.1420 H 1 noname 0.0394 69 H30 -5.8542 -3.2700 0.6606 H 1 noname 0.0234 70 H31 -6.5683 -2.6387 -0.8426 H 1 noname 0.0234 71 H32 -5.7456 -4.2171 -0.8426 H 1 noname 0.0234 72 H33 0.8572 -4.0035 1.7204 H 1 noname 0.0853 73 H34 -2.1317 -5.5318 -1.0900 H 1 noname 0.0637 74 H35 -0.7003 -7.5624 -1.5403 H 1 noname 0.0656 75 H36 1.2676 -8.8428 -0.4088 H 1 noname 0.1257 76 H37 2.6571 -7.7800 -0.4088 H 1 noname 0.1257 @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 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 2 28 22 27 1 29 23 27 1 30 24 28 2 31 25 29 3 32 26 30 1 33 26 28 1 34 27 31 1 35 29 32 1 36 30 33 1 37 32 34 2 38 32 35 1 39 34 36 1 40 35 37 2 41 36 38 2 42 37 38 1 43 38 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 10 47 1 52 10 48 1 53 11 49 1 54 12 50 1 55 12 51 1 56 12 52 1 57 13 53 1 58 14 54 1 59 18 55 1 60 18 56 1 61 19 57 1 62 19 58 1 63 22 59 1 64 22 60 1 65 23 61 1 66 23 62 1 67 24 63 1 68 30 64 1 69 30 65 1 70 31 66 1 71 31 67 1 72 31 68 1 73 33 69 1 74 33 70 1 75 33 71 1 76 34 72 1 77 35 73 1 78 37 74 1 79 39 75 1 80 39 76 1 @SUBSTRUCTURE 1 noname 1