518172 -OEChem-04242417043D 73 78 0 0 0 0 0 0 0999 V2000 -1.6252 0.1592 -0.3901 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -0.0249 -0.3614 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 0.2897 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 1.4526 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 0.2849 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4411 -1.5253 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 1.5345 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -1.3390 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -0.4670 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 0.7745 -2.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 1.0442 -1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 -0.8233 2.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8285 -2.3869 -1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 2.7186 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 -0.9724 2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 0.4466 -2.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 2.7834 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 1.4808 2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 -1.8293 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 1.4146 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1874 -2.6510 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6927 -1.6971 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9760 2.0000 -1.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 -0.7308 3.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -3.6219 -1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 3.8575 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 -1.9458 3.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 0.1196 -3.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 3.7391 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 1.5733 3.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2163 -3.0643 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 2.5534 1.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 -3.6243 1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -2.0238 -2.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7594 3.3475 -1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 0.4676 4.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6205 -3.9606 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 3.7748 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -3.2717 2.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2053 -1.1154 -3.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0665 1.2581 -3.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2396 0.0202 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0577 -1.7984 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 -2.1562 -2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 2.8238 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 0.0452 2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 1.4196 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 3.1415 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 2.3580 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -1.1470 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 0.4784 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 -2.9525 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -2.4306 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8716 1.6971 -2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -1.5958 4.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9634 -4.3198 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 4.8097 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -1.6714 4.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 0.8278 -4.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4287 4.7900 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 2.5041 3.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1481 -3.3264 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 2.4898 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -4.6556 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -2.9827 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4884 4.0922 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 0.5377 5.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0868 -4.9218 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 4.6619 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 -4.0288 3.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0423 -1.3692 -3.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 2.2392 -3.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4925 0.6878 -4.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 4 17 1 0 0 0 0 5 12 2 0 0 0 0 5 18 1 0 0 0 0 6 13 2 0 0 0 0 6 19 1 0 0 0 0 7 14 2 0 0 0 0 7 20 1 0 0 0 0 8 15 2 0 0 0 0 8 21 1 0 0 0 0 9 16 2 0 0 0 0 9 22 1 0 0 0 0 10 41 2 0 0 0 0 11 23 1 0 0 0 0 11 42 1 0 0 0 0 12 24 1 0 0 0 0 12 43 1 0 0 0 0 13 25 1 0 0 0 0 13 44 1 0 0 0 0 14 26 1 0 0 0 0 14 45 1 0 0 0 0 15 27 1 0 0 0 0 15 46 1 0 0 0 0 16 28 1 0 0 0 0 16 47 1 0 0 0 0 17 29 2 0 0 0 0 17 48 1 0 0 0 0 18 30 2 0 0 0 0 18 49 1 0 0 0 0 19 31 2 0 0 0 0 19 50 1 0 0 0 0 20 32 2 0 0 0 0 20 51 1 0 0 0 0 21 33 2 0 0 0 0 21 52 1 0 0 0 0 22 34 2 0 0 0 0 22 53 1 0 0 0 0 23 35 2 0 0 0 0 23 54 1 0 0 0 0 24 36 2 0 0 0 0 24 55 1 0 0 0 0 25 37 2 0 0 0 0 25 56 1 0 0 0 0 26 38 2 0 0 0 0 26 57 1 0 0 0 0 27 39 2 0 0 0 0 27 58 1 0 0 0 0 28 40 2 0 0 0 0 28 59 1 0 0 0 0 29 35 1 0 0 0 0 29 60 1 0 0 0 0 30 36 1 0 0 0 0 30 61 1 0 0 0 0 31 37 1 0 0 0 0 31 62 1 0 0 0 0 32 38 1 0 0 0 0 32 63 1 0 0 0 0 33 39 1 0 0 0 0 33 64 1 0 0 0 0 34 40 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > 518172 > 1 > 1 14 26 6 7 5 29 28 27 21 18 15 20 10 4 24 19 22 25 9 3 11 23 12 17 13 2 16 8 > 73 1 0.89 10 -0.13 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.89 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.39 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.22 40 -0.15 41 -0.24 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.22 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.22 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.22 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.22 9 -0.22 > 8 > 7 1 41 hydrophobe 6 4 11 17 23 29 35 rings 6 5 12 18 24 30 36 rings 6 6 13 19 25 31 37 rings 6 7 14 20 26 32 38 rings 6 8 15 21 27 33 39 rings 6 9 16 22 28 34 40 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0007E81C00000001 > 117.7929 > 35.527 > 11578080 2 18341894138401081749 12608794 3 17557734411007486841 12633046 712 17916328077075952590 12788726 201 16516832409964887161 14068700 675 16486119575134749764 19319366 153 17679865912147541914 20764821 26 16298384608905846707 23559900 14 17988067916163395733 3380486 77 17840846505065980873 > 880.19 8.64 5.13 4.58 0.9 0.08 -2.29 -1.67 7.43 -2.5 -0.43 1.86 0.44 2.09 > 1923.617 > 473.1 > 2 5 10 $$$$