107333
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
    4.3552   -0.7213    0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    0.4775    0.1624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3145    1.4343   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -0.9913   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    0.4666   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748   -0.8689   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915    0.6041    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    2.5876    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    2.0544   -1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -2.0858    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795   -1.3654   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    0.7772    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.9029   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -0.2592    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -1.5925   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    0.0491    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    1.3364   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    0.7621   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    0.3429    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    1.6225    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633   -0.0412    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    3.2241    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    2.2263    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    3.2343    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    2.6959   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    1.3054   -2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    2.6726   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -3.0834    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -1.9570    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -2.0981    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -2.3741   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -1.3494   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -0.6936   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    1.8165    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -2.9412   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379   -2.4050    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    2.1374    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    1.6152   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    1.1737   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  6  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  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
M  END
>  <PUBCHEM_COMPOUND_CID>
107333

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
5
6
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
12 -0.15
13 -0.15
14 0.09
15 -0.15
16 0.42
17 0.06
3 0.14
34 0.15
35 0.15
36 0.15
4 0.14
5 -0.14
6 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 3 8 9 hydrophobe
3 4 10 11 hydrophobe
5 2 3 4 5 6 rings
6 5 6 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001A34500000005

>  <PUBCHEM_MMFF94_ENERGY>
67.858

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339362963574775986
11132069 177 18412543206471955160
11206711 2 18411127056870035164
12173636 292 17560520586446330105
12382932 28 18341060652662481611
12403814 3 18186804656032916813
13024252 1 17167861942016033141
13027679 85 18342455993332897673
13140716 1 18340772640608591433
13214271 11 18409454712759175323
13380535 21 18271537389934868494
13583140 156 17168987785856575880
14289901 80 15357700807844017254
14614273 12 18335134237654412501
14787075 74 17536598769875519818
14817 1 18127156133220104725
15309172 13 18342181041920568002
15775835 57 18271813397286082842
16945 1 18339096886372358593
18186145 218 18343866598268902996
19591789 44 16028191025360182762
19868273 325 18272364317131034039
200 152 18271227400585780143
20510252 161 18341333379012284960
20525323 117 18411417284805471822
20871998 184 18201726154124134111
21029758 27 18045227286727663727
21501502 16 18341045212228918766
2306618 200 18260537896900811189
23236772 104 18410857650862390803
2334 1 18124033687273618401
23402539 116 18270672185942578198
23419403 2 17127572653419618937
23463225 33 18335136462938133898
23493267 7 17604132788245009619
23557571 272 17774734142024127534
23559900 14 18200027327819849334
2748010 2 17689990554576275294
34934 24 18411138013642784857
5104073 3 18411699907240084418
7097593 13 17897714363336437498
81228 2 18409733932782902129

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
6.04
2.45
1.18
6.75
0.46
-0.19
-0.19
0.79
-1.15
-0.05
-1.02
0.22
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
728.109

>  <PUBCHEM_SHAPE_VOLUME>
198.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
