@MOLECULE 72941691 58 59 1 SMALL USER_CHARGES @ATOM 1 O1 2.2429 -0.8954 -1.8069 O.2 1 noname -0.2883 2 O2 0.0668 0.6939 -3.2852 O.3 1 noname -0.2138 3 O3 0.3297 1.4993 -5.3006 O.2 1 noname -0.2493 4 O4 -1.5612 -3.3824 -1.0551 O.3 1 noname -0.2024 5 O5 -2.0246 -4.6758 -2.8506 O.2 1 noname -0.2478 6 N1 2.4196 -0.9974 -4.1197 N.3 1 noname -0.0531 7 N2 1.1453 -3.6570 -2.0868 N.3 1 noname -0.2949 8 C1 3.4280 -0.6617 -6.1742 C.3 1 noname -0.0232 9 C2 2.5263 -1.6594 -5.4241 C.3 1 noname 0.0209 10 C3 3.0364 0.7230 -5.6484 C.3 1 noname -0.0231 11 C4 2.3000 0.4520 -4.3095 C.3 1 noname 0.1034 12 C5 3.2593 -0.8789 -7.7051 C.3 1 noname -0.0488 13 C6 3.1619 -3.0768 -5.7303 C.3 1 noname -0.0367 14 C7 3.5313 -2.3270 -8.1920 C.3 1 noname -0.0529 15 C8 3.4603 -3.4957 -7.1848 C.3 1 noname -0.0518 16 C9 2.4128 -1.5980 -2.8426 C.2 1 noname 0.0551 17 C10 0.8775 0.9203 -4.3295 C.2 1 noname 0.1441 18 C11 2.4442 -3.0816 -2.5346 C.3 1 noname 0.0794 19 C12 3.7347 -3.5792 -1.8650 C.3 1 noname -0.0412 20 C13 -0.0373 -3.3120 -2.9497 C.3 1 noname 0.0945 21 C14 0.0405 -3.8188 -4.4199 C.3 1 noname -0.0284 22 C15 -1.2509 -3.8476 -2.2865 C.2 1 noname 0.1489 23 C16 -1.0786 -3.2665 -5.3197 C.3 1 noname -0.0541 24 C17 -0.9466 -3.9522 -6.6747 C.3 1 noname -0.0653 25 C18 -2.9086 -3.4208 -0.5807 C.3 1 noname 0.0536 26 C19 -2.9704 -2.9658 0.8642 C.3 1 noname -0.0409 27 H1 4.4794 -0.8030 -5.8947 H 1 noname 0.0319 28 H2 1.5041 -1.6592 -5.8261 H 1 noname 0.0475 29 H3 2.4415 1.2157 -6.4104 H 1 noname 0.0291 30 H4 3.9093 1.3572 -5.4964 H 1 noname 0.0291 31 H5 2.8380 0.9554 -3.4924 H 1 noname 0.0580 32 H6 2.2471 -0.5993 -8.0059 H 1 noname 0.0270 33 H7 3.9702 -0.2582 -8.2350 H 1 noname 0.0270 34 H8 2.4801 -3.8620 -5.4731 H 1 noname 0.0283 35 H9 4.1036 -3.1359 -5.1845 H 1 noname 0.0283 36 H10 2.8957 -2.5474 -9.0496 H 1 noname 0.0267 37 H11 4.5568 -2.3536 -8.5606 H 1 noname 0.0267 38 H12 2.7123 -4.2159 -7.5161 H 1 noname 0.0267 39 H13 4.3951 -4.0555 -7.2147 H 1 noname 0.0267 40 H14 2.5610 -3.6670 -3.3991 H 1 noname 0.0559 41 H15 0.9596 -3.3700 -1.1237 H 1 noname 0.1237 42 H16 4.5915 -3.0652 -2.3005 H 1 noname 0.0251 43 H17 3.6921 -3.3725 -0.7956 H 1 noname 0.0251 44 H18 3.8358 -4.6528 -2.0238 H 1 noname 0.0251 45 H19 -0.8977 0.7973 -3.4223 H 1 noname 0.2213 46 H20 -0.1165 -2.2124 -2.9689 H 1 noname 0.0574 47 H21 0.0109 -4.9084 -4.4306 H 1 noname 0.0288 48 H22 0.9816 -3.5003 -4.8681 H 1 noname 0.0288 49 H23 -2.0479 -3.5076 -4.8834 H 1 noname 0.0264 50 H24 -0.9960 -2.1827 -5.4010 H 1 noname 0.0264 51 H25 -1.7250 -3.5865 -7.3443 H 1 noname 0.0230 52 H26 -1.0525 -5.0297 -6.5485 H 1 noname 0.0230 53 H27 0.0322 -3.7307 -7.1002 H 1 noname 0.0230 54 H28 -3.5286 -2.7671 -1.1942 H 1 noname 0.0570 55 H29 -3.2980 -4.4333 -0.6866 H 1 noname 0.0570 56 H30 -4.0028 -3.0001 1.2122 H 1 noname 0.0254 57 H31 -2.5951 -1.9452 0.9401 H 1 noname 0.0254 58 H32 -2.3575 -3.6248 1.4792 H 1 noname 0.0254 @BOND 1 1 16 2 2 2 17 1 3 2 45 1 4 3 17 2 5 4 22 1 6 4 25 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 16 1 11 18 7 1 12 20 7 1 13 7 41 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 27 1 18 9 13 1 19 9 28 1 20 10 11 1 21 10 29 1 22 10 30 1 23 11 17 1 24 11 31 1 25 12 14 1 26 12 32 1 27 12 33 1 28 13 15 1 29 13 34 1 30 13 35 1 31 14 15 1 32 14 36 1 33 14 37 1 34 15 38 1 35 15 39 1 36 16 18 1 37 18 19 1 38 18 40 1 39 19 42 1 40 19 43 1 41 19 44 1 42 20 21 1 43 20 22 1 44 20 46 1 45 21 23 1 46 21 47 1 47 21 48 1 48 23 24 1 49 23 49 1 50 23 50 1 51 24 51 1 52 24 52 1 53 24 53 1 54 25 26 1 55 25 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 @SUBSTRUCTURE 1 noname 1