66602803 -OEChem-04262410553D 54 57 0 1 0 0 0 0 0999 V2000 -2.3467 1.4657 0.1403 N 0 0 1 0 0 0 0 0 0 0 0 0 1.7861 -0.7951 0.9620 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1187 0.7460 -0.2284 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6096 -0.5745 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 0.5209 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 1.2747 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 0.2945 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0283 -0.6646 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 0.5560 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 -0.3620 -2.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -1.8252 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 0.4842 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 -0.7283 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 1.5218 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 2.5793 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 2.7759 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -1.7221 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6673 0.7276 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -1.9826 1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5309 0.7884 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 -1.6735 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2053 -1.5502 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5751 -0.3328 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 -0.1520 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3514 -1.3721 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 1.3960 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7072 -0.2412 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 1.4276 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 -0.3065 -2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1818 0.5571 -2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 -1.1901 -2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 -1.7159 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 -2.6805 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 -2.1245 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 1.8192 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0331 0.6223 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 2.3731 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 2.3960 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 3.2438 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 3.1210 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 3.3408 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 2.7071 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2316 3.3518 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6467 -2.6606 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 1.6634 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3632 -1.8208 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -2.8349 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 -2.1897 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 1.7291 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 -2.6212 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9247 -2.3626 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5785 -0.2117 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5304 0.0609 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1651 -2.0893 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 7 2 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 26 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 18 2 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 21 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 M CHG 1 2 1 M END > 66602803 > 0.6 > 7 2 9 3 5 8 6 1 4 > 29 1 -0.84 12 -0.14 13 0.3 16 0.37 17 -0.15 18 -0.15 19 0.35 2 -0.04 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 0.37 4 0.14 44 0.15 45 0.15 49 0.15 5 0.06 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.2 7 0.28 8 -0.14 9 0.1 > 2.8 > 7 1 1 cation 3 4 10 11 hydrophobe 3 6 14 15 hydrophobe 5 1 3 4 8 9 rings 5 2 6 7 12 13 rings 6 12 13 20 21 24 25 rings 6 8 9 17 18 22 23 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03F8473300000007 > 118.6024 > 35.701 > 10366900 7 15140676990455341813 11578080 2 18121184719492392172 12011746 2 14417851462133351511 12107183 9 17688871930169751586 12236239 1 18409735053590187184 12467345 10 18410295800124970476 12553582 1 18341035359742396070 12592029 89 18202009793590574366 12633257 1 16200147737647408861 12788726 201 17488761046001587312 128620 24 15068336813244097671 13224815 77 17531238457126023568 13782708 43 16009309791272245410 14251751 93 18270681961171800277 14341114 176 18334863813739473363 14955137 171 18202005395754611602 15209289 33 18408040710498341978 15238133 3 14332861429388228474 15375358 24 13039189229533415270 16752209 62 17987216890253560165 17357779 13 16298102090410286741 1813 80 17968949591337704308 200 152 18259704506100176905 21033648 29 17313369158872820869 21267235 1 18411427189501359186 221357 26 18409446994449580904 22950370 63 18410576188469719482 23522609 53 18123221027906563041 23559900 14 18339354270888497481 23566358 27 18266457804986032100 23598288 3 18271516516752642861 296302 2 8214148460267260445 335352 9 18342738499470979133 34797466 226 17346607409014853724 350125 39 18411420592247177649 3633792 109 18040988537192355919 3737641 26 17895753968020849474 465052 167 18271813488145417551 5104073 3 18059296568976356129 5265222 85 17489310849745404540 5385378 56 16557927623631730887 57724786 102 14836111204609993730 59755656 215 18271812268031593615 7495541 125 17704070724514490624 9981440 41 17402325366436404472 > 504.53 11.51 2.32 1.37 0.07 0.73 -0.48 -3.41 0.23 -0.03 0.48 -0.08 -0.15 -1.1 > 1107.482 > 278 > 2 5 10 $$$$