31118
  -OEChem-05062401033D

 42 44  0     0  0  0  0  0  0999 V2000
    2.0545    3.5387   -0.5140 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231   -2.2399   -0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   -0.5054    1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    1.4440   -1.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    0.3794   -0.1836 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    2.1530    1.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    1.7179   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -0.6459   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0254    0.1395   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    1.9918   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -2.0340   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3696   -1.2668    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    1.8926    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    1.3994    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -0.0518    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -0.9393    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -0.4344   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    1.8615   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    0.9980   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -2.3038    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -1.2908   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -3.1547    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -2.6489   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443    1.8427   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197    2.4688   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -0.5612   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164   -0.5729   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3205    0.2466   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963    0.8663    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    1.3624   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    3.0165   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999   -2.8008   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509   -2.1800    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741   -1.3858    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4325   -1.4684   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    0.9325    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    2.6472    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404    3.1459    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -2.7236    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614   -0.9205   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -4.2122    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173   -3.3123   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  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
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31118

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
11
17
26
51
32
53
36
13
56
4
43
30
27
7
40
8
35
54
58
20
38
60
15
2
59
10
33
24
49
57
44
23
39
6
47
55
48
12
25
45
34
3
22
19
16
29
5
28
9
21
14
52
42
37
46
18
31
1
50
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.14
11 0.28
12 0.28
13 0.37
14 0.11
15 0.47
16 0.09
17 0.09
18 0.15
19 0.47
2 -0.56
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.57
38 0.4
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.81
6 -0.87
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
6 14 15 16 17 18 19 rings
6 16 17 20 21 22 23 rings
6 2 5 8 9 11 12 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>
3

> <PUBCHEM_CONFORMER_ID>
0000798E0000000B

> <PUBCHEM_MMFF94_ENERGY>
58.3566

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.692

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18410016537230543054
10928967 22 18131626803375973535
11578080 2 17839439126226181480
12400797 292 18408885126917829408
12467345 10 18409168796580494286
12633257 1 18131077000575361743
12788726 201 17703523103405142761
13533116 47 18127965511845095199
13692114 37 16399419110846142481
13726171 33 17702687508611643392
14576447 43 18411141290734512622
15537594 2 18271814574603228095
17349148 13 18187360996448011848
17909252 39 18272373061964498058
17921350 177 17916310604849007110
20291156 8 18341327799601801829
20775530 9 18339072688294881367
21634736 98 18410011009517916506
21713013 43 18187640272180070093
221357 26 18409727357478577007
221490 88 18408608066993126914
22393880 68 17968370139724617205
22950370 63 18413394250421547891
23379529 103 18127698123506774806
235170 7 17458613545564502095
23559900 14 18338786854258505533
238 59 18187937230387333904
3004659 81 18336542720660860651
3323516 105 18337109063670035857
340366 18 17973443200661017933
3737641 26 18337964505634484995
4280585 95 18118955898312149778
46194498 28 18113616828518632853
6287921 2 17970070143710031261
6433294 58 18411418448916104719
9709674 26 18334294296955097451

> <PUBCHEM_SHAPE_MULTIPOLES>
447.63
9.83
3.84
1.19
10.28
0.36
-0.24
-5.9
3.13
-2.34
0.21
-0.35
0.18
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.211

> <PUBCHEM_SHAPE_VOLUME>
251.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$