6631
 OpenBabel05082101303D

 36 36  0  0  0  0  0  0  0  0999 V2000
    1.7982    0.3482    0.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    1.0442   -0.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -0.5143    0.5617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0448    0.8838    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -1.4457   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    0.2859   -0.3661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9074   -0.4292   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481    1.2705   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511   -1.1315    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358    0.7947    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    0.2487   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -1.8187   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535    0.5154    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -0.0520    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -0.9402    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    1.6585    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673    0.8809    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -2.4821    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686   -1.4271   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    0.2304   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    2.2858   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    1.3265   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -1.8635   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -1.2414    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702    1.7650    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758    0.0968    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    0.9141    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.0536   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -0.1033   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    1.3385   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -2.2956    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -1.7901   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -2.4814   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797   -1.1159    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    0.4937    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    0.0633    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  1  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6631

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
9
5
13
14
15
6
16
11
2
10
4
8
3
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 7 11 12 hydrophobe
6 3 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000019E700000009

>  <PUBCHEM_MMFF94_ENERGY>
49.7414

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17167858677577215550
11132069 177 18409722976163275856
12251169 10 18040990739866740458
12932764 1 17775563160690440039
13380535 21 18341902878617116303
13380535 76 18412260627430667187
13581323 91 18186519912401022945
13675066 3 15574709184087006359
14897335 6 18341609295979762247
15219456 202 18130792234952166959
15375462 478 17167864149455345133
15536298 74 18270681961251207318
15775835 57 18411703171077520891
16945 1 18272366507479978403
17846911 113 18272647943997285793
18175812 5 17917988425127219737
18186145 218 18199476463223702709
19026448 5 17967810595669543010
200 152 14405189447536331940
20201158 50 18131350812844879331
20279233 1 17275105046045408430
20645477 70 17845937304021959719
20711983 171 18410013281903827724
21501502 16 17915749673534761297
22344851 262 18260830414364852039
22485316 2 11671778260660329337
23402539 116 18271231764515243213
23402655 69 17987789719159542893
23463225 33 18261104163048851002
23557571 272 18059027184364563047
23559900 14 18272654515672022398
2748010 2 18267593416030026975
296302 2 18409168830945474421
305870 269 17749943350294766795
4047638 21 18342742879714712955
42 15 16153425021727606601
53812653 166 18201996638031432665
57812782 119 17989204863042627648
6333449 129 18343297098194904175
633830 44 18060701719030277012
69090 78 18412538791393560207
7364860 26 18129382588231711974

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.96
1.45
1.04
0
0.46
0.17
-1.81
-1.14
-0.27
0.09
0.53
-0.14
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
547.61

>  <PUBCHEM_SHAPE_VOLUME>
163.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
