@MOLECULE 71587312 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 0.3468 -0.9111 -4.2695 O.3 1 noname -0.2591 2 O2 0.5421 -3.5076 -5.6462 O.3 1 noname -0.3902 3 O3 1.5289 1.7995 -4.5449 O.3 1 noname -0.2680 4 N1 0.3551 -1.9836 0.8184 N.3 1 noname -0.3026 5 C1 0.2448 -2.0224 -2.0998 C.3 1 noname 0.0547 6 C2 0.9214 -3.2506 -1.3846 C.3 1 noname -0.0128 7 C3 -0.0579 -2.1672 -3.6372 C.3 1 noname 0.1003 8 C4 1.4031 -2.7003 0.0237 C.3 1 noname 0.0171 9 C5 -1.0115 -1.4874 -1.3261 C.3 1 noname -0.0276 10 C6 1.2473 -0.9701 -2.1714 C.2 1 noname -0.0147 11 C7 2.0703 -3.9374 -2.2106 C.3 1 noname -0.0454 12 C8 0.5824 -3.4731 -4.2278 C.3 1 noname 0.0817 13 C9 2.5329 -1.6210 -0.1082 C.3 1 noname 0.0161 14 C10 2.0335 -3.6970 -3.7446 C.3 1 noname -0.0240 15 C11 -0.9300 -1.5378 0.2136 C.3 1 noname -0.0008 16 C12 2.3193 -0.7168 -1.2572 C.2 1 noname -0.0557 17 C13 1.0831 -0.2359 -3.3470 C.2 1 noname 0.0258 18 C14 0.0834 -2.7260 2.0482 C.3 1 noname -0.0130 19 C15 3.1268 0.4407 -1.4838 C.2 1 noname -0.0636 20 C16 1.8070 0.9811 -3.5079 C.2 1 noname 0.0193 21 C17 2.8325 1.3375 -2.5669 C.2 1 noname -0.0273 22 C18 0.5233 2.7255 -4.1607 C.3 1 noname 0.0424 23 H1 0.1578 -4.0210 -1.2724 H 1 noname 0.0329 24 H2 -1.1295 -2.2608 -3.8289 H 1 noname 0.0645 25 H3 1.7801 -3.5213 0.6411 H 1 noname 0.0473 26 H4 -1.8997 -2.0233 -1.6607 H 1 noname 0.0290 27 H5 -1.1241 -0.4482 -1.6351 H 1 noname 0.0290 28 H6 2.0709 -5.0089 -2.0107 H 1 noname 0.0271 29 H7 3.0286 -3.5422 -1.8737 H 1 noname 0.0271 30 H8 -0.0040 -4.3394 -3.8993 H 1 noname 0.0628 31 H9 2.5853 -1.0358 0.8099 H 1 noname 0.0332 32 H10 3.5127 -2.0788 -0.2443 H 1 noname 0.0332 33 H11 2.4584 -4.5596 -4.2579 H 1 noname 0.0294 34 H12 2.6048 -2.8073 -4.0098 H 1 noname 0.0294 35 H13 -1.7451 -2.1492 0.6008 H 1 noname 0.0430 36 H14 -1.1868 -0.5634 0.6291 H 1 noname 0.0430 37 H15 -0.6792 -2.2044 2.6265 H 1 noname 0.0394 38 H16 -0.2709 -3.7260 1.7981 H 1 noname 0.0394 39 H17 0.9977 -2.8011 2.6368 H 1 noname 0.0394 40 H18 3.9194 0.6317 -0.8709 H 1 noname 0.0626 41 H19 -0.3895 -3.4665 -5.9476 H 1 noname 0.2105 42 H20 3.3441 2.2143 -2.6664 H 1 noname 0.0651 43 H21 0.2988 3.3862 -4.9981 H 1 noname 0.0535 44 H22 -0.3781 2.1843 -3.8731 H 1 noname 0.0535 45 H23 0.8772 3.3166 -3.3162 H 1 noname 0.0535 @BOND 1 1 7 1 2 1 17 1 3 12 2 1 4 2 41 1 5 3 20 1 6 3 22 1 7 4 8 1 8 4 15 1 9 4 18 1 10 5 6 1 11 5 7 1 12 5 9 1 13 5 10 1 14 6 8 1 15 6 11 1 16 6 23 1 17 7 12 1 18 7 24 1 19 8 13 1 20 8 25 1 21 9 15 1 22 9 26 1 23 9 27 1 24 10 16 2 25 10 17 1 26 11 14 1 27 11 28 1 28 11 29 1 29 12 14 1 30 12 30 1 31 13 16 1 32 13 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 16 19 1 39 17 20 2 40 18 37 1 41 18 38 1 42 18 39 1 43 19 21 2 44 19 40 1 45 20 21 1 46 21 42 1 47 22 43 1 48 22 44 1 49 22 45 1 @SUBSTRUCTURE 1 noname 1