8896039
  -OEChem-04202400183D

 31 31  0     0  0  0  0  0  0999 V2000
    0.2473    2.3902    1.9238 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763   -2.3537    0.0207 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    1.1273   -0.5647 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -1.0005   -0.1922 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.3012   -2.0551 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676    0.2140   -0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -1.2785    1.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -0.2512    1.5775 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -1.2938    0.3831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    0.6930   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    0.4715   -2.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948    2.1616   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505   -1.0708    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -0.1865    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -0.0800   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    0.9941    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288    1.0397    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -1.2117   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891   -0.0635   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124    0.1331   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    0.8713    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220    0.8164   -3.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    1.0156   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636   -0.5872   -2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255    2.3081    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870    2.5225   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    2.7877   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -2.1726    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.2768    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    1.9480    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -2.1157   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8896039

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
23
57
42
56
43
22
55
12
41
53
14
52
45
49
27
54
50
9
6
25
20
10
17
40
48
44
37
35
11
21
33
16
19
8
39
5
46
28
31
34
30
2
29
13
32
18
24
51
47
4
36
7
3
38
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.3
13 0.5
14 0.41
15 -0.14
16 0.18
17 -0.15
18 0.16
19 1.16
2 -0.38
21 0.37
28 0.37
29 0.4
3 -0.34
30 0.15
31 0.15
4 -0.34
5 -0.34
6 -0.73
7 -0.41
8 -0.52
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 6 donor
1 7 donor
1 8 donor
1 9 acceptor
3 10 11 12 hydrophobe
6 9 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0087BE2700000001

> <PUBCHEM_MMFF94_ENERGY>
43.0062

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.135

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17458890579703284125
11046707 91 14476960082145793407
12788726 201 17629479692562091657
14123260 362 16515400781284604335
14178342 30 11167678624045076545
14251757 5 18270963432381649009
14251764 38 17315085586671250164
14957384 54 15504313970347670533
17041 50 18271518779999772433
17357779 13 18131072627708038376
1813 80 16486709042115951385
18186145 218 18343299301460458003
18769570 83 17458057184117812356
19433438 38 18408606984888754299
19784866 170 8213877980106634682
19784866 240 15482664715525464989
200 152 17561367266213148250
20645477 70 17917438674019788194
20671657 53 17917439755971518234
20693207 138 18126570248057108163
20871999 31 18260827124915840243
21202864 24 11314614011627155161
21618674 53 15719395040256975721
21713013 43 18200029680997918287
21756936 100 15574717984401402729
21864079 5 16081635683210609687
22079108 93 14057014818720460897
221357 26 18343013420216410333
221490 88 17769380752847328723
22182313 1 18198612431604458137
22646028 28 14333121996849049277
23402539 116 17530961384828388662
23402655 69 18261110742458622549
23557571 272 18334581269743245447
23559900 14 18335135350694877794
23598288 3 16127553582563056427
24859131 72 10159690309737197881
2838139 119 16878234159842761620
3009799 131 18272080566275402288
3268164 11 17968369156652015967
46194498 28 18265900352806761429
5281201 14 18337955709024406893
5283173 99 18410007724179814640
57100710 210 13614244750126142129
6049 1 18268420408146658697
621550 5 17974871745822676987
7808743 9 17604139342819148117

> <PUBCHEM_SHAPE_MULTIPOLES>
354.99
10.03
2.16
1.8
1.2
0.62
-0.69
-0.99
-5.94
-1.63
0.7
-0.89
0.36
1.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.031

> <PUBCHEM_SHAPE_VOLUME>
215.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$