3718
  -OEChem-04182408243D

 36 38  0     1  0  0  0  0  0999 V2000
    1.8608    2.2022    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4829   -0.2160    0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5626   -0.9968    1.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.0613   -0.0979 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -1.3273   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -0.9113   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    0.4633    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    0.0565   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    1.0187    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    0.2932   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123    0.4196   -0.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7527    1.3091   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -1.0770   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -1.6856   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    1.4271   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -0.9589   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    1.1196    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642   -1.0472    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8359    0.3443    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -0.0343   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301   -0.3377    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -1.7631   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -2.0029    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832    1.4749   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    2.2425    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -2.0690   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -2.7589   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    2.4095   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -1.8539   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281    2.1921    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797   -1.6323    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    0.8188    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984    0.4533   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256   -1.1183   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747    0.2213   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9233   -0.7113    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 21  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3718

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.14
11 0.2
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
21 0.66
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
36 0.5
4 -0.48
5 0.44
6 -0.14
7 0.09
8 0.12
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
3 2 3 21 anion
5 4 5 6 7 9 rings
6 6 7 14 17 18 19 rings
6 8 10 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00000E8600000001

> <PUBCHEM_MMFF94_ENERGY>
67.0179

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.742

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261667173554165272
10688039 33 18261112950251934012
10912923 1 17203887483080541095
11045977 3 18186805811547554603
11287383 113 17676209091229135036
12107183 9 17479742615554644450
12236239 1 17274820268070009684
12596602 18 16200424797392847874
12616971 3 18060419144694834949
12916748 109 18334859398708044488
13073987 5 18339359661209272688
13533116 47 17489590022467039966
13685833 64 18334861619206214651
13760787 5 18343579664109184549
13862211 1 18341886377384251414
1420 363 18333454230999993882
14251764 18 17917712426966943607
14341114 176 18410578387819970668
15196674 1 18340765940760276628
15788980 27 18335417971984354855
17844677 252 17240205434641648629
1813 80 17458067041141122940
19141452 34 18201717387816483663
19489759 90 16443344261125566053
200 152 18060131037956166829
20645477 70 18342454790979418894
21033648 29 18261936510473418173
21033650 10 15696906741702937296
21236236 1 18341894031412053313
21267235 1 18341056229384301670
21623969 137 18411708685599842371
21641784 216 18261408702259255876
21682296 61 18199193884303831702
220451 1 17632858633195527070
23402539 116 17918267641410179293
23522609 53 17915483733387137321
23536379 177 15195571195014174038
23559900 14 17968093144520121825
239999 70 18259706688402707026
26918003 58 18260268559923373401
3004659 81 18334011654290562134
314194 84 18343578529974204038
34797466 226 16443359666904426598
350125 39 18413672396081796480
3545911 37 18411699889959864158
4073 2 18041565831302818074
4214541 1 18340202994869843956
4340502 62 17385719210635871426
465052 167 18410860958071695542
5104073 3 18339920394906900256
7495541 125 17603873333718729724

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
14.71
1.58
0.93
3.14
0.25
0.02
-2.42
-1.58
-1.28
-0.04
1.51
-0.15
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.284

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$