145858
 OpenBabel05082101313D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.3402    0.7538    0.0986 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2461   -0.7703   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643   -0.2638   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    0.5175    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -0.0301   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -1.8773   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   -1.6658   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -0.9638   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880    1.6048    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -1.0328    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472    1.1901   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    0.1257    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    1.4081    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -0.8134    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    1.4095   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817    0.4078    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -2.8738   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -2.4816   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -1.9559   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823    2.6028    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -1.9837    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    1.9775   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -0.0256    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    2.2536    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   -1.5900    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    2.3603   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539    0.5793    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  CHG  1   1   1
M  END
>  <PUBCHEM_COMPOUND_CID>
145858

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.87
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 0.03
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.85
4 0.92
5 0.09
6 -0.18
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
000239C200000001

>  <PUBCHEM_MMFF94_ENERGY>
48.5778

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.253

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341322340682914623
10616163 171 18340207495932604534
11132069 177 18342174449251192081
12107183 9 17687459070671003104
12236239 1 18259702306733951882
12251169 10 18335419062842718326
12390115 104 17987536826894996169
12403814 3 18113615677673242477
13167823 11 18407758136036507098
13380535 76 18413390916936465751
13675066 3 18272647952603187482
14144814 61 18409166614889906346
14897335 6 18411982455383715654
15042514 8 18268151044804474111
15196674 1 18410856559639796071
15342168 16 16879081938962958004
15442244 35 18337106749057066866
15536298 74 18271527490130352798
15669948 3 18272083958730159238
15775835 57 18408888433931682536
17802600 8 18411414020646462896
1813 80 17168989977012713238
18186145 218 17967527969826304246
18522853 276 18412824694122804960
19050596 39 18407476669723376200
200 152 18342449357702890319
20279233 1 16271929324428795454
20300324 65 18059571421313923229
20510252 161 18202006503729723097
20645477 56 18342738550414208216
20645477 70 18409729522047194206
21267235 1 18409456890286573282
21524375 3 18412544288740682959
21652331 79 18407760347812925589
23366157 5 18118130160204987094
23402539 116 18272925029570148133
23402655 69 18410013260613633516
23463225 33 18408602530827891414
23559900 14 18130793313637772454
3545911 37 18411421713328191132
42 15 18186801366077054850
4214541 1 18410011030955959456
474 4 17532095080296474756
474229 33 18412265060512117407
4990 188 17988934353233377662
5104073 3 18409166623253027504
573450 72 18410283709834386490
6430166 295 18411416194026216396
69090 78 18411979165312192350
7364860 26 18127131874933995862
77779 3 18408887343110105706
9709674 26 18413395345032170654

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
9.34
1.78
0.68
2.22
0.11
0
-2.13
-0.5
-0.45
0.09
0.13
0.01
-0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
717.968

>  <PUBCHEM_SHAPE_VOLUME>
171.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
