@MOLECULE 109374174 52 52 1 SMALL USER_CHARGES @ATOM 1 O1 -7.9519 -2.0154 -3.4942 O.2 1 noname 0.0000 2 N1 -1.9014 0.5823 -0.8391 N.3 1 noname 0.0000 3 N2 -6.0749 -1.4019 -2.5438 N.3 1 noname 0.0000 4 C1 -2.9071 -0.5526 -0.7267 C.3 1 noname 0.0000 5 C2 -0.7710 0.3192 0.1481 C.3 1 noname 0.0000 6 C3 -4.0884 -0.4318 -1.7619 C.3 1 noname 0.0000 7 C4 -2.5545 1.9061 -0.5398 C.3 1 noname 0.0000 8 C5 -1.4337 0.5459 -2.2802 C.3 1 noname 0.0000 9 C6 0.3304 1.3225 0.1158 C.2 1 noname 0.0000 10 C7 -5.0532 -1.5703 -1.5946 C.3 1 noname 0.0000 11 C8 1.1390 1.4818 -1.0517 C.2 1 noname 0.0000 12 C9 0.4671 2.2495 1.1673 C.2 1 noname 0.0000 13 C10 -7.3341 -3.4582 -1.7650 C.3 1 noname 0.0000 14 C11 -7.1038 -2.2689 -2.6171 C.2 1 noname 0.0000 15 C12 -7.0464 -4.7395 -2.5402 C.3 1 noname 0.0000 16 C13 -7.1089 -5.8944 -1.5514 C.3 1 noname 0.0000 17 C14 1.9104 2.6239 -1.2571 C.2 1 noname 0.0000 18 C15 1.3584 3.3427 1.0185 C.2 1 noname 0.0000 19 C16 2.0580 3.5377 -0.1876 C.2 1 noname 0.0000 20 C17 -7.0798 -7.1811 -2.3684 C.3 1 noname 0.0000 21 C18 -7.1281 -8.3646 -1.4061 C.3 1 noname 0.0000 22 H1 -3.3261 -0.6156 0.2949 H 1 noname 0.0000 23 H2 -2.4209 -1.5422 -0.8505 H 1 noname 0.0000 24 H3 -1.1968 0.2580 1.1569 H 1 noname 0.0000 25 H4 -0.3143 -0.6578 0.0126 H 1 noname 0.0000 26 H5 -4.6317 0.5110 -1.6308 H 1 noname 0.0000 27 H6 -3.7508 -0.4911 -2.8076 H 1 noname 0.0000 28 H7 -1.0059 1.4426 -2.7407 H 1 noname 0.0000 29 H8 -1.8161 2.7033 -0.6263 H 1 noname 0.0000 30 H9 -3.3629 2.0811 -1.2497 H 1 noname 0.0000 31 H10 -2.2333 0.1593 -2.9121 H 1 noname 0.0000 32 H11 -0.6677 -0.2285 -2.3199 H 1 noname 0.0000 33 H12 -2.9569 1.8920 0.4730 H 1 noname 0.0000 34 H13 -5.4801 -1.5405 -0.5921 H 1 noname 0.0000 35 H14 -4.5936 -2.5521 -1.7083 H 1 noname 0.0000 36 H15 -6.0272 -0.6333 -3.1578 H 1 noname 0.0000 37 H16 1.1280 0.7971 -1.8117 H 1 noname 0.0000 38 H17 -0.1095 2.1736 2.0153 H 1 noname 0.0000 39 H18 -8.3690 -3.4651 -1.4229 H 1 noname 0.0000 40 H19 -6.6456 -3.4684 -0.9200 H 1 noname 0.0000 41 H20 -7.8068 -4.8777 -3.3088 H 1 noname 0.0000 42 H21 -6.0539 -4.7288 -2.9907 H 1 noname 0.0000 43 H22 -8.0416 -5.8417 -0.9897 H 1 noname 0.0000 44 H23 -6.3003 -5.8538 -0.8216 H 1 noname 0.0000 45 H24 2.3300 2.8147 -2.1825 H 1 noname 0.0000 46 H25 1.5054 3.9661 1.8230 H 1 noname 0.0000 47 H26 2.7099 4.3249 -0.2942 H 1 noname 0.0000 48 H27 -7.9476 -7.2128 -3.0272 H 1 noname 0.0000 49 H28 -6.1582 -7.2301 -2.9482 H 1 noname 0.0000 50 H29 -7.1081 -9.2951 -1.9734 H 1 noname 0.0000 51 H30 -8.0444 -8.3174 -0.8177 H 1 noname 0.0000 52 H31 -6.2662 -8.3266 -0.7399 H 1 noname 0.0000 @BOND 1 1 14 2 2 2 4 1 3 2 5 1 4 2 7 1 5 2 8 1 6 3 10 1 7 3 14 1 8 3 36 1 9 4 6 1 10 4 22 1 11 4 23 1 12 5 9 1 13 5 24 1 14 5 25 1 15 6 10 1 16 6 26 1 17 6 27 1 18 7 29 1 19 7 30 1 20 7 33 1 21 8 28 1 22 8 31 1 23 8 32 1 24 9 11 2 25 9 12 1 26 10 34 1 27 10 35 1 28 11 17 1 29 11 37 1 30 12 18 2 31 12 38 1 32 13 14 1 33 13 15 1 34 13 39 1 35 13 40 1 36 15 16 1 37 15 41 1 38 15 42 1 39 16 20 1 40 16 43 1 41 16 44 1 42 17 19 2 43 17 45 1 44 18 19 1 45 18 46 1 46 19 47 1 47 20 21 1 48 20 48 1 49 20 49 1 50 21 50 1 51 21 51 1 52 21 52 1 @SUBSTRUCTURE 1 noname 1