60190953 -OEChem-04232403403D 62 65 0 1 0 0 0 0 0999 V2000 1.5273 5.3010 -0.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 2.7044 2.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 -1.6261 -1.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8670 -1.1401 2.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 2.2968 0.2135 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -0.0323 0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 -1.0393 0.3036 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 1.5041 -0.9945 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3523 2.0887 -1.1037 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9235 3.1704 -0.0919 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2613 0.0488 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 1.1715 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 4.4895 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 2.0250 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7737 0.7940 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 0.5329 -1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 0.9791 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 -0.9556 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 -0.2982 -1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 0.1480 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 -0.4908 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 -1.3511 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 -1.3417 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0628 -1.3947 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2232 -1.6157 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7271 -2.0559 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3472 -1.7029 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5077 -1.9241 -1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8654 -2.9332 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5697 -1.9676 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5696 -3.3859 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8412 -2.2141 1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9982 0.2148 2.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 1.8527 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 2.5387 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 3.3301 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 -0.5820 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -0.3335 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 5.0241 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 4.3700 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 1.1383 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 0.1489 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 0.6743 -2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 1.4384 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 6.1450 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 -0.7894 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 0.0035 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 -0.8066 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 -1.5709 -2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1795 -1.7392 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6831 -2.1241 -2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 -3.8223 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5701 -2.2063 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4021 -4.0587 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8781 -3.9224 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9688 -2.5339 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6780 -2.8681 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3451 -1.9070 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2519 -1.3126 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 0.2702 3.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0347 0.5481 2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3314 0.8715 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 45 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 24 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 3 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 60190953 > 1 > 1 13 25 4 42 20 34 6 14 41 23 27 36 11 38 33 16 35 39 29 9 12 26 24 10 40 7 28 31 43 2 19 21 18 15 17 30 8 44 22 37 3 32 5 > 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.07 22 0.12 23 -0.07 24 0.08 25 -0.15 26 -0.2 27 -0.15 28 -0.15 29 0.2 3 -0.57 30 -0.15 33 0.28 4 -0.36 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.51 50 0.15 51 0.15 53 0.15 6 -0.66 7 -0.55 8 0.22 9 0.11 > 7 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 29 31 32 hydrophobe 4 5 8 9 10 rings 6 12 16 17 19 20 21 rings 6 22 24 25 27 28 30 rings 6 5 6 8 11 14 15 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 039670E900000001 > 103.362 > 56.127 > 10 15 13326853344407353198 10411042 1 18408882924037541044 10721379 63 18120947358230254948 10904742 90 9655574128306709590 11297750 10 18337377297717026916 12166972 35 18342738567800013549 13150687 139 10737280200621525784 13248334 5 18120936372194580188 13782708 43 17971479739798960643 14068700 675 18201443588014896120 14114211 68 10953731197225466852 14359421 15 17530958047581798346 14705955 166 16200157551606080819 15064981 194 8501784035109883890 15183329 4 16950556693064309839 16126227 98 9367336055368115366 16993427 108 18340477898768222290 19841028 212 18260265270295579074 21365058 113 17240766224405660877 21716022 299 15721328986620824720 23389318 12 17967821536154390030 23569943 247 18407757050106802227 25269216 80 13334746751921875563 3004659 81 17844825865370313949 32027 91 18262519320255071115 406291 66 18336262354398265834 4112364 45 13613946872954665402 474113 269 18341605997587648591 5219985 9 18413108368465578092 54039377 194 18261676987660249830 5470011 282 16805330985787565318 5718773 13 18409444770131684558 57303763 176 18198900320070024429 6327066 14 10015575117471713746 6712543 237 16343704309445288646 70251023 43 18260264136545382512 > 640.7 23.37 4.65 1.92 13.03 5.77 0.61 -36.31 4.39 4.55 -0.77 -1.97 0.04 -2.98 > 1365.681 > 354.1 > 2 5 10 $$$$