46095048
  -OEChem-04262404143D

 48 50  0     1  0  0  0  0  0999 V2000
   -0.6601   -1.4967    0.1928 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    2.3157    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    3.2641   -0.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -2.7758    0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -0.4521   -0.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -0.4307   -0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677    0.0073   -0.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1268    1.4122    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229   -1.0346    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623    1.9027   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697   -0.4160    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.8390   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -0.4940    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2651   -1.7461   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    1.0278   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -0.1592   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6504   -2.1805    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.2933   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -1.6845    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    3.5224    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -1.6581   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    3.3404    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040   -2.6658    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655   -2.0386   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -0.6923   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426    0.0632   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981    2.1346    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163    1.3845    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -1.2969    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -1.9508   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    2.2018   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    2.7906    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9210   -0.4919    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935    0.3530   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690   -2.5426   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2487   -1.6636   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6876   -2.3103    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9191   -3.1343   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4055   -1.4406   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    0.3828   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    4.3482    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    3.7412   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    4.2474    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    2.5074    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354    3.0965    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067   -3.7215    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382   -2.5086   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381    0.1786   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 21  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46095048

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
13
25
18
6
24
22
26
23
16
3
7
12
15
21
19
27
17
11
5
14
8
2
9
4
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.18
12 -0.18
13 -0.14
15 -0.09
16 0.1
18 0.81
19 0.71
2 -0.43
20 0.28
21 0.05
23 -0.15
24 -0.15
25 -0.01
3 -0.57
4 -0.57
40 0.37
46 0.15
47 0.15
48 0.15
5 -0.28
6 -0.49
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 17 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 12 13 15 16 rings
5 5 21 23 24 25 rings
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02BF5AC800000001

> <PUBCHEM_MMFF94_ENERGY>
39.4275

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410012109003196389
11680986 33 18262524821997277593
11963148 33 17978786041425245255
12107183 9 18198352767257900417
12166972 35 17822582599417186758
12516196 113 18411419483934553730
12717326 120 16300366127182261811
12788726 201 17972035834472088970
13140716 1 18339649953843980537
13402501 40 18410853240537470240
13533116 47 18271525411329245417
13540713 4 18263343872472375029
138480 1 18411136931649305336
13862211 1 18336265660763097122
14787075 74 18114468855477704698
15196674 1 18337392617706323398
15927050 60 17981888859085273460
17492 89 18265615579865431411
18681886 176 18341888593292321499
20028762 73 18272650169207960279
20721686 56 18335704987215747872
20771845 171 17751084815131721372
21033648 29 17344888759658394187
21049683 271 18334301993394353188
21267235 1 18411142433254264267
22182313 1 18115004382081142517
2297311 6 18197225750437897542
23352939 185 18342743979527255424
23402539 116 18339358548332909447
23522609 53 18122941735247920825
23557571 272 17983299227650696340
23559900 14 18409161147781764513
23622692 118 18412262835913860181
24771750 20 18118414062481435188
249999 5 18270114763854887416
25147074 1 18270135581877700065
335352 9 18337107866313151021
3421961 26 18411418431878595320
34797466 226 17203614804740314654
350125 39 18410858742058598145
4093350 32 17060065882348638732
5104073 3 18342751740955074769
59755656 215 18265900344111721317

> <PUBCHEM_SHAPE_MULTIPOLES>
489.88
15.33
4.08
0.69
11.54
2.99
0
-12.94
-0.02
-4.14
-0.11
-0.01
0.18
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1023.242

> <PUBCHEM_SHAPE_VOLUME>
279.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$