9614707 -OEChem-05181319403D 50 51 0 0 0 0 0 0 0999 V2000 -8.8676 3.2868 -0.4197 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 -1.9312 -0.7304 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 -0.7219 0.2287 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9506 -0.8509 0.6069 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1609 0.0065 0.7391 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0615 0.9939 0.4868 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9852 0.1164 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8338 1.3910 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5131 0.3718 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 1.1456 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 -0.9281 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0705 2.4582 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2523 -0.6912 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5080 2.2256 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -1.8839 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 -2.9552 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4681 -0.7653 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 -1.7892 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -2.9078 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -0.7181 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 -1.7405 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8793 0.1692 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4317 1.3009 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3480 2.3055 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6513 2.1118 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0518 -0.3751 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4085 -0.5809 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3820 2.1030 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8048 1.8621 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 0.8444 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0895 1.0739 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7631 0.4730 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 0.6431 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 -1.6515 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 -1.3981 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0660 2.9528 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5865 3.1387 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 -0.2771 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 0.0293 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0315 1.5722 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0482 3.1763 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5466 1.7628 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 -3.8290 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 0.0770 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 -3.7503 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 0.1631 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 -2.6194 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2841 -1.6797 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4047 1.4423 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0394 3.2117 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 21 2 0 0 0 0 4 22 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 5 22 2 0 0 0 0 6 25 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 17 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 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 M END > 9614707 > 1.2 > 1 46 24 51 48 58 26 28 53 25 49 19 47 41 55 4 56 50 12 54 35 23 32 43 30 52 44 11 13 33 57 10 29 18 21 45 42 38 5 39 2 15 37 6 22 31 14 3 8 17 36 20 9 16 34 27 40 7 > 26 1 -0.18 13 0.28 15 0.08 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.36 20 -0.15 21 0.3 22 0.41 23 -0.15 24 -0.15 25 0.49 3 -0.49 4 -0.46 43 0.15 44 0.15 45 0.15 46 0.15 47 0.06 48 0.4 49 0.15 5 -0.31 50 0.15 6 -0.31 > 11 > 10 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 3 4 5 22 cation 3 7 9 11 hydrophobe 3 8 10 12 hydrophobe 6 15 16 17 18 19 20 rings 6 5 6 22 23 24 25 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0092B57300000001 > 55.1932 > 50.758 > 10 15 18040721342317226891 10280341 67 18041839494546797093 10429389 143 18341895181766683808 11463208 3 8646767802748745944 12838862 33 17749385924555511941 13668630 136 10231750068227607559 13673619 4 11241968196486241942 14251920 17 18413388740395420301 15350500 55 18343021108302822422 155225 1 18273497888129256680 1768 4 18342468028194719363 1818759 1 10809338937142034800 195137 95 18408602565709901708 20721686 146 18341896312429526172 21362267 313 18410285945063946776 21585481 151 8286198353656004965 21781055 127 17603877698386892518 23523787 8 16128648639524263622 23523788 1 12829485896470299274 24771293 8 18335138708599381975 2835820 83 9367338245865097045 306946 40 17417805180975935752 437795 150 13757779473620416429 465052 167 8574418829644582683 4760202 170 16271640214082213984 5283384 27 18202284710589716638 5372103 7 18202565068642659524 54039377 194 9223230754438434656 54728670 133 15285900452314758639 5719381 82 8574716797912764792 57828716 42 18339640153678339335 58260988 521 12251898196852112066 636775 72 18410294717878186089 636775 8 9367353643675482256 9995097 26 9223229651085584822 > 490.56 37.4 3.6 0.84 57.11 0.4 -0.01 51.1 6.85 -2.2 0.18 0.18 -0.02 2.71 > 988.774 > 287.9 > 2 5 10 $$$$