3817448
  -OEChem-07212422513D

 46 49  0     0  0  0  0  0  0999 V2000
    1.1789    4.4339    0.0568 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.6275    0.9639 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    2.1760    1.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.7313   -0.3500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349    0.1048   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315    0.2070    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915   -0.5635   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -2.0277    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582    0.8721    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183    0.1047   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -1.3543    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905    0.2106   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -1.2456    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -2.0122   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    0.1010   -1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    1.8760    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -0.3620   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    2.7361   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -0.3914   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -0.7525    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -0.8203   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -1.1813    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -1.2151    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    0.7576    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382   -0.5582   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852   -3.0616    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    1.9203    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    0.8495    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -0.4236   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    1.1350   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -1.3865    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -1.9632   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799   -0.2449   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    1.2422   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -1.2633    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -1.7265    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -2.5069   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -2.5800   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226    0.8095   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -0.7723   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    2.4046   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    2.7386   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.0869   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -0.7193    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -0.8472   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765   -1.4830    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3817448

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
7
16
8
3
15
12
4
2
9
13
14
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
15 0.44
16 0.57
17 -0.14
18 0.35
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 0.19
3 -0.57
4 -0.66
43 0.15
44 0.15
45 0.15
46 0.15
5 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
6 17 19 20 21 22 23 rings
6 5 6 7 9 10 12 rings
6 5 6 8 9 11 13 rings
6 5 7 8 10 11 14 rings
6 6 7 8 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
003A3FE800000001

> <PUBCHEM_MMFF94_ENERGY>
80.3151

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.981

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 144 15841004243124833046
11578080 2 17967802881908949388
12236239 1 17968100789651650902
12363563 72 18412827984284025110
12516196 113 18410006637600080522
12549972 3 17967816115182911217
12553582 1 18339091410115112878
12596599 1 18130799983041702219
12633257 1 18127155119824392795
12707595 3 18408890658724774510
12714826 92 18041000600658095117
12788726 201 17973711489824002248
13004483 165 18191855739425562818
13134695 92 18409725196814563556
13140716 1 18340777043456186075
13224815 77 17917995000922519094
133893 2 17981863526830591908
13533116 47 18192715768425840835
13544653 18 18334573538564618846
13681431 1 18271245027274364068
14022347 108 18053694432357012509
14081887 123 17916867885613720002
14178342 30 17775015574267917303
14223421 5 17904769126023582459
14466204 15 18194406589697576169
14787075 74 18116442621142594292
15238133 3 18264783077453036485
15375462 189 18259994777038164378
15463212 79 9654989132291348164
15788980 27 16660364770815053822
16752209 62 18263355893852863573
16945 1 18129964316287955911
17349148 13 17846778537849107495
17804303 29 18260834817065149879
17980427 23 17632574959391148617
1813 80 18271812302407272924
18222031 100 18202282507044601870
18927931 339 18341615850548521990
19078846 21 18410583863587054332
192875 21 17846211194339288557
200 152 17676769778025039094
20600515 1 18272658930565807292
21250096 35 18261109651869511530
21304303 282 17325174383456171820
22854114 59 15841546366908469214
23175994 123 18408888412562243799
23366157 5 18119253006479499796
23402539 116 18342451496417567302
23419403 2 17843086330131874448
23557571 272 18200313191888938364
23559900 14 18338506555770459641
25147074 1 17844537797839933657
312423 11 18056769943043545911
314173 85 18342461405007164166
3178227 256 18193570978378218713
392239 28 18336252506163863504
4921388 177 13984675762569359267
5104073 3 18199202857128472811
5902787 121 18410860996546871230
74978 22 18338238279560558959
7615 1 17488470848325586253
81228 2 17984720929817609776
90316 7 18268718203540567168
9709674 26 18192145130127466843
9981440 41 17546720920833247913

> <PUBCHEM_SHAPE_MULTIPOLES>
457.07
8.74
3.08
1.48
4.33
4.4
-0.08
-5.95
0.53
1.83
0.55
-0.23
-0.24
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
987.156

> <PUBCHEM_SHAPE_VOLUME>
253.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
