5937114
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
    3.9224    0.0885   -0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -1.0134    0.2681 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6305    0.4850    0.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7206   -1.7843   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -1.0267   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    0.9325    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -1.7861    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -2.1723   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    1.2532   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -1.7456    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -0.2652    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    0.7163   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    2.1117   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    1.9870   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    2.2195    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -1.4871    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.6541    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -2.8201   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -1.3477   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -1.9489   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040   -0.8974   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    1.9805    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    0.7797    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -0.7946    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -2.4737    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -3.2597   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -1.7402   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    1.2240   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   -2.3557    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -1.9828   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489   -0.0707    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -0.0822    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    0.8066   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    0.3450   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    2.4278    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051    2.8237   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161    2.4931   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    1.5487    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    3.2386    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  1  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  1  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5937114

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
14 -0.29
15 0.14
28 0.15
3 0.14
37 0.15
5 0.28
6 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
5 1 2 3 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
005A97DA00000002

>  <PUBCHEM_MMFF94_ENERGY>
25.631

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18410859875365111087
10759866 29 18041285374718490286
108231 29 18272367602649712144
10922523 26 18343308092910645238
10967382 1 18266177223478180125
11132069 177 18410567392529808128
12011746 2 18338515244721278517
12382932 28 18411979156985930473
12500047 106 18192988219091128933
1420 336 18336265742657138947
14251705 54 18264494060360390019
14251711 518 18335692837038480651
14251745 187 18341607084092496202
15196674 1 18410292501869700971
15442244 35 18337387120064080970
15775835 57 18264212396209978465
16945 1 18341325604810255586
17357779 13 18267003115946365703
19107657 46 18409729521693460989
19930374 2 17898547818297485749
20261772 1 18338531797556892299
20388701 513 18339068406386209720
20559304 39 17905330980560052079
21160774 45 18262228920199208493
21249577 28 18263087780440341669
21249577 43 18410575072084164647
21634736 98 18262246632807821940
22802520 49 18200041616189755678
2334 1 18122063379637410639
23402539 116 18339912809710026086
23557571 272 18059581342509574591
23559900 14 18342734088454968688
238 59 16891424686913179013
2748010 2 18265620870779148463
2897 32 18119533390829487589
57005193 9 18335408033535643693
66348 1 18049161064696408919
75552 356 18409729547547602317
8809292 202 18337675213242087538

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.91
2.84
0.85
1.29
0.16
0
-0.44
0.43
-1.65
-0.18
0.05
0.08
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
595.643

>  <PUBCHEM_SHAPE_VOLUME>
181.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
