136029256 -OEChem-10101916003D 49 50 0 1 0 0 0 0 0999 V2000 5.9222 1.4697 1.7566 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3599 -0.7203 -0.1428 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5632 0.2347 -0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -0.5757 0.3195 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 0.1885 -0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 2.4418 -0.5708 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6589 -2.3812 0.6716 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3379 1.0893 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 -1.2216 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 0.0357 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 3.3750 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -3.5724 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 0.8857 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3415 -1.4250 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 3.1642 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5181 -2.8513 2.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 -0.3715 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 4.7561 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 -3.2071 -1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9039 -0.0158 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6612 0.7247 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 -0.9595 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0382 0.5213 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9009 -1.1629 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 -0.4225 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7842 2.3312 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -2.0511 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 3.4834 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8701 2.9140 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 -4.3677 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4565 -4.0018 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 1.7173 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9381 -2.3990 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 3.9893 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 2.4930 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 3.5898 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 -3.6163 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 -2.0192 2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -3.2847 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4595 4.6849 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9368 5.3140 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 5.3445 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9353 -2.4963 -2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6176 -4.1039 -2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 -2.7681 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 1.1665 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 1.4596 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 -1.5407 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3675 -1.9024 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 46 1 0 0 0 0 4 5 2 0 0 0 0 4 17 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 11 18 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 19 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 17 2 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 M END > 136029256 > 0.8 > 3 72 24 34 61 53 25 67 6 35 47 42 55 63 45 70 64 46 39 54 29 66 41 8 74 49 16 7 21 22 59 28 27 2 60 20 58 40 68 26 48 19 13 73 37 51 65 57 69 43 1 11 30 9 71 36 44 31 5 62 14 32 33 56 4 50 23 18 52 10 38 12 15 17 > 25 1 -0.18 10 0.08 13 -0.15 14 -0.15 17 0.18 2 -0.18 20 0.18 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 0.18 3 -0.53 32 0.15 33 0.15 4 -0.18 46 0.45 47 0.15 48 0.15 49 0.15 5 -0.18 6 0.14 7 0.14 8 -0.14 9 -0.14 > 6 > 7 1 15 hydrophobe 1 16 hydrophobe 1 18 hydrophobe 1 19 hydrophobe 1 3 donor 6 20 21 22 23 24 25 rings 6 8 9 10 13 14 17 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > -1 > 081BA44800000003 > 67.2943 > 35.524 > 10319688 140 16683717624859343127 10319926 262 18337941321769942426 10411042 1 18193279822233609379 11056379 131 18410013247206738866 11101153 10 18118129289006959044 11545043 162 18413108356034259634 12107183 9 17829038815578396202 12390115 104 18124606288536038377 12403259 415 18273495663774066608 12788726 201 18116448113741003994 13140716 1 18191034585092587617 13583140 156 18131912646407698790 13782708 43 18272091613353884846 14508225 48 18265604554520151261 15042514 8 18334867155767413723 15230672 131 18047198449849087830 15361156 5 18338244867971682988 15463212 79 18042400236337635097 15961568 22 18043812202995811636 16087824 20 18410854340708390069 17349148 13 17168143477090962402 17686467 74 18042124427151190588 17844677 252 18410862079422072168 1813 80 18053123971060269543 18927931 339 18409453617163116166 20101258 96 18338239387693711601 20645477 70 13190331367048739248 21033648 29 17988628680711998072 21065198 57 18340770351897132148 21065201 7 18335139765868217898 21304303 282 17751332059603775943 2132832 1 17895758529386589508 22393880 68 18339929212775912998 23081809 10 17603872196391133910 23402539 116 18261108620776901134 23557571 272 18341620278395930116 23559900 14 18411696599830493960 23845131 108 17902522485072937801 255183 313 18199206039793866153 283562 15 18334853948337043691 4073 2 18410015399797529626 4214541 1 18409451354231893396 497634 4 16056591114442759397 508706 21 18410004408338552224 5104073 3 18411980231297408922 5283173 99 18341331098543361096 531348 171 18340769239321936526 5969126 39 18342166825948220135 59755656 520 18192431866291656069 6700243 42 17840067118736065748 77188 2 18050010188674314013 > 502.4 14.62 4.66 1.39 28.73 3.12 0.17 -2.04 1.41 -11.01 -0.18 -0.12 -0.5 1.67 > 1033.807 > 292.8 > 2 5 10 $$$$