23573
  -OEChem-04242412213D

 47 49  0     1  0  0  0  0  0999 V2000
   -0.1922    0.6473    1.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    1.6871    0.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    0.0503   -0.0418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4776    1.3081    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    0.2507   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    0.9723    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    0.8869   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357   -1.4226    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    0.8814    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275    2.8097    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    0.7543    2.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -0.1554   -1.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    1.2950   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    1.6858   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -2.0621   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -2.1248    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    0.1614   -2.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    0.8816   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -3.4064   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -3.4690    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -4.1097    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801    2.4782   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    0.5649   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    1.9312   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    1.3142    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -0.1393    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863    3.0165    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    3.2112    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    3.3684    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -0.3183    2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    0.8759    3.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    1.2546    2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.7074   -2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    1.8598    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    1.2520   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    2.7145   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -1.5565   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -1.6593    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -0.1502   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063    1.1232   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -3.9070   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -4.0173    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904    0.7302    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078   -5.1567    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    2.0734   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974    2.4682   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685    3.5225   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  2 43  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23573

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
12 -0.15
13 -0.15
14 0.27
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.9
20 -0.15
21 -0.15
22 0.27
3 0.57
33 0.15
34 0.15
37 0.15
38 0.15
39 0.15
4 0.42
40 0.15
41 0.15
42 0.15
43 0.36
44 0.15
5 -0.14
6 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
3 4 10 11 hydrophobe
5 1 3 4 5 6 rings
6 5 6 12 13 17 18 rings
6 8 15 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00005C1500000003

> <PUBCHEM_MMFF94_ENERGY>
62.1709

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.6

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18187651353364512188
10756046 70 17553771659669007361
11315181 36 17916308411165268300
11578080 2 17099781186899109629
12035759 4 17987512624099739668
121448 382 18270120239642270700
12160290 23 17904510706579328414
12293681 160 18131062774916164728
12592029 89 18114728353043269866
12788726 201 17829874792245111674
13004483 165 17324931842257323754
13149001 5 17766541822361415908
133893 2 18192708938968638090
13583140 156 17688339809861346073
15219462 58 17831340166335037513
16945 1 18054531122125013979
17980427 26 18052568506738459648
1813 80 17693925303034134679
18915476 22 18261114011377147131
19765921 60 18411688898758849589
20361792 2 17616805536055563679
21330990 113 16249695343874059713
22112679 90 17478049354430898078
22907989 373 17830751107069397028
23419403 2 17909029548602806798
244849 19 17534076176953703497
266924 1 18058725784913266133
298252 57 17605811793855861788
394222 165 18264754498344860603
4340502 62 18335155176284631817
4409770 3 18048595121040597334
474 4 18339077086678722958
59755656 520 18337963388795132348
6992083 37 17050206269033835315
81228 2 17759260865368780402
9981440 41 18335417958936455680

> <PUBCHEM_SHAPE_MULTIPOLES>
441.9
6.58
4.24
2.05
6.69
4.78
-0.43
-7.89
2.87
4.45
-1.09
-2.16
-0.24
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.616

> <PUBCHEM_SHAPE_VOLUME>
248.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$