67368852
  -OEChem-04232410023D

 47 51  0     0  0  0  0  0  0999 V2000
   -0.6969    2.6069   -0.3025 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    2.1568    0.6964 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    2.3458    1.8500 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -1.4386    0.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    0.7770    0.6109 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393    0.0286    1.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    0.9206    0.7118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -4.6000   -0.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753    0.5463    3.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -0.5185    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    0.3797    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -1.8864    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -0.0056    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -0.1273    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -2.3035    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    0.4034   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    1.8455    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    0.8730   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -2.8268    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565    0.3582   -2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -3.6621    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    0.7607    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    1.2913   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    0.4958    1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -4.1568   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    0.7824   -3.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    1.2493   -2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    0.1300   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937    1.3748    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6526    0.1136   -1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3985    1.3585    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6779    0.7278   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -2.5628    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013    1.4772    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -0.0013   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -4.0606    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617    1.6611   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445   -4.9225   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    0.7491   -4.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845    1.5824   -3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646   -0.3440   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898    1.8692    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    0.8898    3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386    0.2383    3.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8700   -0.3748   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1968    1.8366    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6936    0.7155   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  5 34  1  0  0  0  0
  6 13  2  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  2  0  0  0  0
  8 21  2  0  0  0  0
  8 25  1  0  0  0  0
  9 24  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 18 23  2  0  0  0  0
 19 25  2  0  0  0  0
 19 33  1  0  0  0  0
 20 26  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 30  1  0  0  0  0
 28 41  1  0  0  0  0
 29 31  2  0  0  0  0
 29 42  1  0  0  0  0
 30 32  2  0  0  0  0
 30 45  1  0  0  0  0
 31 32  1  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67368852

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
7
8
10
2
5
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.34
11 -0.14
13 0.31
14 0.41
15 0.31
17 1.16
18 0.31
19 -0.15
2 -0.34
20 -0.15
21 0.16
22 0.1
23 -0.15
24 0.72
25 0.16
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 0.15
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.4
44 0.4
45 0.15
46 0.15
47 0.15
5 -0.6
6 -0.62
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 5 donor
1 6 acceptor
1 8 acceptor
1 9 donor
3 4 5 14 cation
4 6 7 9 24 cation
6 16 18 20 23 26 27 rings
6 22 28 29 30 31 32 rings
6 4 10 11 12 14 15 rings
6 6 7 13 16 18 24 rings
6 8 12 15 19 21 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0403F79400000001

> <PUBCHEM_MMFF94_ENERGY>
123.6696

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.886

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17916864612923176159
10906281 52 17916866957769565192
11582403 64 16915061172159682626
11640471 11 17605290647473188804
12236239 1 17822291336099147304
12422481 6 17604132745253229943
13149001 5 18126853917524600213
133893 2 17901126134536496170
13583140 156 16733846309483135777
13617811 41 18408604747807197605
13726171 33 17973470932911302908
13911987 19 18335717060706855781
14068700 675 17911236118448284622
14294032 229 18265066897825152339
144659 39 17241343455188436177
14790565 3 18410860983863001097
14863182 85 18337386041805470666
1601671 61 18334859424451708369
16752209 62 18193279817495549842
19319366 153 18410570648632561719
20505436 4 17604441811753905882
20511986 3 17749950102305395444
20600515 1 18199174256508907112
20771845 171 18113907026684924951
22182313 1 17702395141702955478
23559900 14 18190186693686562995
23569917 315 18411412908556869459
25223398 141 18043530727986880179
3052486 1 18337951319578418854
3493558 16 14852189371754151573
350125 39 18195810657049473554
46194498 28 17896037634184833519
513532 50 17704349953033310270
57359948 33 17970617503792102429
57527295 17 16986621692410058710
70251023 43 17841442427568430847

> <PUBCHEM_SHAPE_MULTIPOLES>
606.84
11.73
3.69
2.19
16.47
6.12
-0.58
-8.6
-2.85
-0.38
-0.18
-3.39
-1.4
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1384.195

> <PUBCHEM_SHAPE_VOLUME>
314.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$