162275
 OpenBabel05082101313D

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.0480   -1.9569    0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -2.4013   -0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408    0.1845   -0.3257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    0.7010   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -0.1499   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    2.0818   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    0.5209    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123    0.3835    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    2.6151   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    1.7660    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    0.9237    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    1.3572    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -0.7014   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -1.5975   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666    0.9710    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096   -1.0874   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -0.2511   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -3.3590    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    2.7885   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.2618    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    3.6910   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    2.1813    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757    1.8756    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    2.3131    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -1.3733   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434    1.6220    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2753   -2.0391   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490   -0.5518   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -3.8548    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364   -3.4842    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   -3.7991   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162275

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 -0.15
11 0.3
12 -0.15
13 -0.15
14 0.63
15 -0.15
16 -0.15
17 -0.15
18 0.28
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.06
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.63
4 0.18
5 0.09
6 -0.15
7 0.09
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 4 5 6 8 9 10 rings
6 7 12 13 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000279E300000006

>  <PUBCHEM_MMFF94_ENERGY>
60.4843

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18270963573983467351
11370993 70 18335980977640514635
12107183 9 17838343973804743473
12236239 1 17989207057438833861
12553582 1 18049435942187271126
12788726 201 17202775795927831441
13167823 11 18343302557235357631
13533116 47 18343016688792011135
13760787 19 18201440302765672269
13836976 161 18188492492439037948
138480 1 18049721815189530370
14251717 144 18408882936352418630
15196674 1 18412262826928455559
15375358 24 18040996267405325913
15442244 35 18197220252204583609
15536298 74 18342458118908835151
17492 89 18341897368448668159
18186145 218 18409446998644581453
19050596 39 18341612637654307129
200 152 18272085041610426877
20157964 124 18337384955975407973
20645477 70 18408317770522946351
21054139 6 18198330952090141375
21065198 48 18272655632389743609
21197605 99 18121226647511638747
21267235 1 18341622511514777063
21421861 104 18116994386178354889
21673915 165 18338796831383255047
221490 88 18409175410698566235
2255824 54 18408608049939903686
23559900 14 18342735170021608793
23598291 2 18200039434520253937
2871803 45 18410570695412328453
3060560 45 18408605877066221316
33824 294 18335700559236204282
3421961 26 18267864986986421082
3545911 37 18411420635344530661
4214541 1 18413389813530849125
42630746 31 18411134748966531779
474 4 18334858376147560629
5104073 3 18411421687716721769
543358 83 18339926996081729433
58051976 378 18340203093537625093
603831 33 18130493245626019437
633830 44 18342460386667613116
6443956 14 18336830767101103732
7097593 13 18124317108208001009
7364860 26 18412826858944363268
77779 3 18413109459482320629
8272917 22 18411986840571640269
9709674 26 18409172125433589683

>  <PUBCHEM_SHAPE_MULTIPOLES>
353.71
9.2
3
0.72
8.22
1.94
0.01
-2.17
-0.06
-2.94
0.35
0.21
0.07
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
759.977

>  <PUBCHEM_SHAPE_VOLUME>
194.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
