@MOLECULE DB01096 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 3.4954 1.7595 -0.9363 O.2 1 noname -0.1442 2 N1 2.8406 2.2677 -0.1177 N.2 1 noname -0.0138 3 O2 3.0897 3.4536 0.2454 O.3 1 noname -0.1442 4 C1 1.8502 1.6136 0.4248 C.2 1 noname 0.0321 5 C2 1.4801 1.9059 1.7700 C.2 1 noname 0.0089 6 C3 1.1698 0.6293 -0.3414 C.2 1 noname 0.0185 7 C4 0.3805 1.2480 2.3836 C.2 1 noname -0.0292 8 C5 2.2414 2.8949 2.5276 C.3 1 noname 0.0705 9 C6 0.0944 -0.0801 0.2846 C.2 1 noname -0.0110 10 C7 -0.3208 0.2944 1.6143 C.2 1 noname -0.0272 11 O3 3.3083 2.2509 3.2084 O.3 1 noname -0.3915 12 N2 -0.4534 -1.2239 -0.2829 N.3 1 noname -0.1392 13 C8 -1.5025 -0.3499 2.2259 C.3 1 noname 0.0138 14 C9 -1.3135 -2.1695 0.4113 C.3 1 noname 0.0242 15 C10 -1.5628 -1.8681 1.9212 C.3 1 noname -0.0321 16 C11 -0.7452 -3.5819 0.2602 C.3 1 noname 0.0112 17 N3 -0.6805 -3.9321 -1.1578 N.3 1 noname -0.3129 18 C12 -0.1374 -5.2818 -1.3022 C.3 1 noname 0.0012 19 C13 -0.0698 -5.6483 -2.7861 C.3 1 noname -0.0500 20 C14 1.2679 -5.3332 -0.6996 C.3 1 noname -0.0500 21 H1 1.4621 0.4259 -1.3716 H 1 noname 0.0664 22 H2 0.0851 1.4675 3.4096 H 1 noname 0.0630 23 H3 2.7021 3.5700 1.8064 H 1 noname 0.0615 24 H4 1.5805 3.2901 3.2990 H 1 noname 0.0615 25 H5 3.1772 2.3301 4.1561 H 1 noname 0.2105 26 H6 -0.2135 -1.3762 -1.2521 H 1 noname 0.1285 27 H7 -1.3634 -0.2449 3.3019 H 1 noname 0.0317 28 H8 -2.3642 0.1082 1.7405 H 1 noname 0.0317 29 H9 -2.2560 -2.0371 -0.1199 H 1 noname 0.0481 30 H10 -0.7333 -2.3195 2.4655 H 1 noname 0.0286 31 H11 -2.5862 -2.1789 2.1315 H 1 noname 0.0286 32 H12 0.2865 -3.5606 0.6115 H 1 noname 0.0444 33 H13 -1.4591 -4.2732 0.7079 H 1 noname 0.0444 34 H14 -0.9667 -3.3341 -1.9197 H 1 noname 0.1225 35 H15 -0.8093 -5.9550 -0.7698 H 1 noname 0.0459 36 H16 -0.0649 -6.7330 -2.8926 H 1 noname 0.0246 37 H17 -0.9372 -5.2364 -3.3020 H 1 noname 0.0246 38 H18 0.8409 -5.2364 -3.2209 H 1 noname 0.0246 39 H19 1.1972 -5.3306 0.3881 H 1 noname 0.0246 40 H20 1.7714 -6.2422 -1.0288 H 1 noname 0.0246 41 H21 1.8365 -4.4635 -1.0288 H 1 noname 0.0246 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 7 10 2 10 8 11 1 11 9 12 1 12 9 10 1 13 10 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 14 15 1 18 16 17 1 19 17 18 1 20 18 19 1 21 18 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 17 34 1 36 18 35 1 37 19 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 20 40 1 42 20 41 1 @SUBSTRUCTURE 1 noname 1