14446187 -OEChem-05112409473D 83 85 0 1 0 0 0 0 0999 V2000 -2.8376 -0.2034 2.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 0.0349 1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 -2.3872 0.1911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 2.2897 -0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4097 -0.2939 -2.4917 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -3.0435 -1.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 1.6792 3.3462 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 2.0867 1.9891 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 -3.4399 -1.8576 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 2.8063 -2.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6187 0.3628 -2.3313 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 -1.0808 1.0865 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7813 -0.9902 0.8998 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8898 1.4780 0.6626 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5452 0.2201 1.5682 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6948 2.3663 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 0.2742 0.9548 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3391 -2.1391 0.0341 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1339 1.5001 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 1.1030 -0.3475 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7528 1.1045 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 -2.4129 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 -3.5054 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 -1.5956 2.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 0.9513 -1.9157 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8977 -3.4217 0.1015 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4760 0.9780 -1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 3.7698 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 2.7374 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 0.3175 -2.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 -2.8453 2.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5586 0.7498 2.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 1.1515 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -3.2579 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 3.0481 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7553 -0.4477 -2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0200 0.4950 2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8349 1.0736 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 -3.9791 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 4.2520 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0402 -1.7865 -3.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 -0.8526 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 2.1580 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 0.5063 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 0.8301 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -1.7089 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0212 0.4918 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 1.9120 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 0.2153 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -4.0615 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 -4.1225 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 -0.9149 3.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 -1.6748 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 -2.5892 2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 1.7508 -2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -4.4166 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 4.4410 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 4.2419 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 3.7122 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 3.5603 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 3.1977 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 2.0363 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 0.4875 -2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 0.7023 -3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 -0.7654 -2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 -2.2111 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 -3.8850 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 -3.7222 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2799 -0.5024 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2648 0.5942 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6013 1.2307 3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 0.7404 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6245 0.3799 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2779 2.0608 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0816 -4.5504 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 -3.2607 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8715 -4.6735 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 5.0189 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0336 4.6706 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 3.9806 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8476 -2.5745 -2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0908 -1.8298 -3.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -1.9303 -4.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 32 1 0 0 0 0 2 17 1 0 0 0 0 2 33 1 0 0 0 0 3 18 1 0 0 0 0 3 34 1 0 0 0 0 4 20 1 0 0 0 0 4 35 1 0 0 0 0 5 25 1 0 0 0 0 5 36 1 0 0 0 0 6 26 1 0 0 0 0 6 68 1 0 0 0 0 7 32 2 0 0 0 0 8 33 2 0 0 0 0 9 34 2 0 0 0 0 10 35 2 0 0 0 0 11 36 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 27 2 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 31 2 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 M END > 14446187 > 1.2 > 1 > 37 1 -0.43 10 -0.57 11 -0.57 13 0.14 15 0.28 16 0.14 17 0.28 18 0.28 19 -0.28 2 -0.43 20 0.42 22 -0.28 25 0.42 26 0.42 27 -0.28 3 -0.43 30 0.14 31 -0.3 32 0.66 33 0.66 34 0.66 35 0.66 36 0.66 37 0.06 38 0.06 39 0.06 4 -0.43 40 0.06 41 0.06 5 -0.43 6 -0.68 66 0.15 67 0.15 68 0.4 7 -0.57 8 -0.57 9 -0.57 > 11.8 > 10 1 10 acceptor 1 11 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 16 28 29 hydrophobe 6 12 13 18 22 23 26 rings 6 14 16 19 21 25 27 rings > 41 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 00DC6E6B00000001 > 203.0233 > 50.75 > 11421498 54 17273116111231503479 11578080 2 15719390625141306876 12156800 1 16526726987685020727 12422481 6 17604723307973487809 13140716 1 18118138076251220088 13383661 66 17407128024341242270 15219462 58 17345457344556491506 17492 54 17753291457785551527 20764821 26 18409730656171755262 22182313 1 17895197662275762043 23419403 2 17822590321367308551 238 59 18043504244722310453 35225 105 18050864504713545199 5080951 261 17397832762110070828 563151 248 17632028463166735818 70251023 43 17980740667707756095 > 779.2 7.38 5.29 3.34 0.1 1.38 0.64 0.21 -0.11 5.06 0.97 -4.2 -0.08 -0.55 > 1634.843 > 429.3 > 2 5 10 $$$$