1630687
  -OEChem-05122413313D

 47 49  0     0  0  0  0  0  0999 V2000
    2.6316    3.6442   -0.5952 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    3.8219   -0.5041 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    3.8865    1.3267 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -1.1782   -1.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -0.6406   -0.2637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948   -0.5505    1.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    1.3154    0.9664 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    1.0316   -0.3170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096    0.1802   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389    1.1733   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -1.5324    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735    0.4002   -2.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   -0.5646   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993   -0.7282    2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866    0.1950    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -0.0250    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -0.8969    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -0.3034   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -1.1439   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -2.2940    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -3.1102    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -2.5342   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    1.7684    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955   -0.5699   -1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -4.5924    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    3.2479    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501    0.6822    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446   -0.4595   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158    2.0290   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077    1.5556   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184   -2.1596    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -2.1941    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    1.0571   -2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061   -0.1725   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852   -0.1341    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -1.4336    2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    0.7463    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644    0.9443    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -1.3503    2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -2.7662    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -3.1695   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    0.0135   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    0.0747   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569   -1.3491   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -4.9223    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -5.0970   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -4.9184    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 39  1  0  0  0  0
  7 16  2  0  0  0  0
  7 23  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1630687

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
5
61
37
9
25
41
66
17
3
63
43
34
35
49
58
33
51
27
46
21
16
50
65
40
30
64
4
31
62
42
48
10
22
55
20
32
54
38
53
11
14
6
8
19
36
45
29
52
67
24
44
2
15
13
26
57
56
18
7
28
12
23
47
39
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.34
11 0.3
12 0.06
13 0.57
15 0.37
16 0.41
18 0.31
19 -0.14
2 -0.34
20 -0.15
21 -0.14
22 -0.15
23 0.48
24 0.14
25 0.14
26 1.16
3 -0.34
39 0.4
4 -0.57
40 0.15
41 0.15
5 -0.66
6 -0.87
7 -0.62
8 -0.62
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 6 donor
3 6 7 16 cation
3 7 8 23 cation
5 5 9 10 12 13 rings
6 17 18 19 20 21 22 rings
6 7 8 16 17 18 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0018E1DF00000001

> <PUBCHEM_MMFF94_ENERGY>
60.2495

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.693

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17541700482000070860
10366900 7 18040712580668475895
10498660 4 15936688169360006023
105312 117 17760085516380810356
10764073 3 17030164560341293216
11582403 64 17684067459583429112
121448 382 17410485906923857961
12156800 1 16321416946920559915
12553582 1 18268164066912895458
12788726 201 17687454672540524243
13004483 165 17909248201140279602
13642711 20 18050324545604100182
13911987 19 18118150093912586214
14251757 17 17313956186217847847
14537116 161 17830702419948605277
1813 80 17916318155496068790
221357 26 18262512577615209501
23114952 82 18334012830542018985
23557571 272 17023763345615581443
23598291 2 17916327011671095297
238 59 18263625411762396511
46194498 28 17750252424794651135
59025328 239 17841398506863155551
621550 5 17027735782120624139
6287921 2 17972326389009617759
7164475 11 17834671596288664662
7399639 24 17900265496510990803

> <PUBCHEM_SHAPE_MULTIPOLES>
487.45
7.93
4.53
1.9
5.77
3.01
-0.02
-2.9
3.79
-5.3
-0.6
2
-0.06
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1044.094

> <PUBCHEM_SHAPE_VOLUME>
273.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$