67285
 OpenBabel05082101303D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.5101    1.1555    0.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458   -0.2887   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    0.0821   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -0.9080   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -0.5633   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    0.7587    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -1.6810    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317    1.4178   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    0.7908    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    1.7603   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -1.5396   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -1.1669    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    0.1823    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964   -0.3299   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -1.9616   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936    0.9693    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    0.3989    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    1.6990   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -2.4851   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230   -1.8668    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -1.7738    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    2.2332   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    2.8139    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -2.5967   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576   -1.9084    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4728    0.5332    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  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 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67285

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 0.16
15 0.15
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.14
4 -0.15
8 -0.15
9 0.31

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 2 6 7 hydrophobe
6 1 5 9 11 12 13 rings
6 3 4 5 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000106D500000002

>  <PUBCHEM_MMFF94_ENERGY>
40.9167

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.328

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409727335539081833
10219947 1 18272652346122466807
10608611 8 18410005537787999813
10967382 1 18338797814645812239
11132069 177 18411694378936613723
11471102 20 18411131424730546573
11543360 7 15719683146415557110
11769659 78 18335414668838181251
11806522 49 18266173027601502927
12032990 46 18410578391883102278
12251169 10 18413113849012471001
12382932 28 18342178856067018467
12932764 1 17313375712982266991
13296908 3 18409730672850210755
14144814 61 18412825789465916555
14252887 29 18202012026883812942
14325111 11 18411136961006616509
15196674 1 18411136952332337826
15375462 189 18113899325565860043
15442244 35 18196655085926328563
15501101 241 18335982042671299084
15536298 74 18272088305600734576
16945 1 18409725136547533124
17844478 74 18040999518532181589
18186145 218 17967529060452604895
19107657 46 18410574002447754751
193761 8 17618784660974065823
19422 9 18410578413489580191
19591789 44 16172585480920995429
200 152 18059283371048491135
20201158 50 18408321077341977947
20281407 28 18408326574868208521
20645477 70 18340762659368515007
20871998 22 18270971128540621662
21267235 1 18411146839421244095
21501502 16 18336550529137913871
21501925 9 18338790216948827483
23402539 116 18409719660680671014
23463225 33 18410011030955875108
23552423 10 18261112937482296932
23559900 14 18338229350566468506
2748010 2 18339634525935987148
3312278 4 18410857659404638049
5104073 3 18410854373527869114
528886 8 18412538816735875250
53812653 166 18271519879310998432
7364860 26 18268710700153696584
8809292 202 18260834786678827011

>  <PUBCHEM_SHAPE_MULTIPOLES>
262.55
6.12
1.8
0.64
1.53
0.01
0
-1.12
-0.57
0.1
-0.05
0.09
-0.01
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
566.112

>  <PUBCHEM_SHAPE_VOLUME>
145.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
