6125184
 OpenBabel05082101313D

 36 37  0  0  0  0  0  0  0  0999 V2000
   -5.8530   -2.3824    0.9071 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8401    1.9341   -0.7716 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461    2.3209   -0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -1.4216   -0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    2.1660    1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    0.6704   -0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -1.7988   -0.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.2025   -0.3439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    0.4857   -0.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -0.4862    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167    0.2559    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    0.1811    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    0.3660    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273   -0.5815   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820    1.3209   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -0.8811    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658    1.4955    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140   -1.9520   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405   -1.1812    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9440    1.0210   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -0.2082   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3733   -0.2301    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -2.5074   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    1.6156    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107   -0.1191   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2585    2.2981   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834   -1.6338    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    1.6568   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    1.3573    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    2.3956    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    1.6388    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5913   -2.5663   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4335   -0.4636    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019   -3.5718   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.4737    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    3.2864   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 24  1  0  0  0  0
  3 36  1  0  0  0  0
  4 21  2  0  0  0  0
  5 24  2  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 21  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6125184

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
27
35
34
31
16
17
13
24
7
30
20
9
26
18
11
6
28
22
2
15
8
23
32
21
12
29
10
5
14
3
19
4
25

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.19
10 0.4
11 0.3
12 0.09
13 0.12
14 -0.15
15 -0.15
16 -0.15
17 0.06
18 -0.15
19 0.19
2 -0.19
20 0.19
21 0.69
22 -0.15
23 0.16
24 0.63
25 0.15
26 0.15
27 0.15
28 0.37
3 -0.65
32 0.15
33 0.15
34 0.15
35 0.37
36 0.5
4 -0.57
5 -0.57
6 -0.55
7 -0.62
8 -0.51
9 -0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
3 3 5 24 anion
6 13 15 16 19 20 22 rings
6 7 10 12 14 18 23 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
7

>  <PUBCHEM_CONFORMER_ID>
005D76800000001B

>  <PUBCHEM_MMFF94_ENERGY>
88.2008

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.871

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17982735174334629518
10673678 19 18117853320389545724
10835480 77 18411132550265692313
11315181 36 18059856147950350041
12107183 9 17694510242955783098
12596602 18 18408041831653514033
12616971 3 17775276162696822286
12730499 353 18341898541179773288
12788726 201 17060349500038991312
13073987 5 18272654545124838041
13533116 47 18273216387503873042
13955234 65 18273208712824784778
14170010 4 18343579634777421992
14341114 176 18412830196186829777
14461889 52 18264204876001955106
14933364 13 18408606955008248661
15183329 4 18341614772031241105
15348495 7 18409731785352151347
17844677 252 18410581656032003397
18335252 98 18336835302370141131
19427546 62 18264771133533659810
20645477 70 18343023264250122726
21033648 29 18341599452294762369
21267235 1 18201164261339400422
21623969 137 18130793343048799095
220451 1 17988647436380297383
22061861 79 18411417284926836895
2303208 19 18408895039802549387
23081809 10 17704071789908979185
23522609 53 17772780318578871769
23559900 14 18409724063359811601
239999 70 18408324367967590594
29717793 49 17703511008755741604
3004659 81 18409729535126761826
3014965 18 18342736278239300230
4073 2 18041285451511093363
46194498 28 18260831480318731700
465052 167 18130792227011163598
5104073 3 18413108333710052139
59755656 215 18261955129256691151
9995097 60 18411417297827770791

>  <PUBCHEM_SHAPE_MULTIPOLES>
441.83
19.77
2.37
0.83
15.79
0.22
0.1
0.39
-0.65
-2.16
0.07
-0.11
-0.21
1.92

>  <PUBCHEM_SHAPE_SELFOVERLAP>
951.501

>  <PUBCHEM_SHAPE_VOLUME>
241.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
