103875
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
    3.7107   -2.1550    0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    0.7407    0.2920 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7819    1.8633   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    1.3932   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -0.2464   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.3578    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802    0.5233   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -0.4424   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    0.7035    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -1.3126   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -1.2472   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633   -0.1014    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -1.0767    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    0.1595    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    2.5153    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    2.5117   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    2.2776   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504    0.8778   -2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   -0.7256   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025    0.3026   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.0704    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8939    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581    0.5995    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   -0.5821   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    1.4640    1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -2.0062   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    0.0345    2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873   -1.7024    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103875

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
20
6
13
29
32
17
33
4
21
24
7
15
34
27
31
30
16
2
9
8
28
26
5
18
10
14
12
19
25
23
3
11
22

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 0.36
11 -0.15
12 -0.15
13 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
4 0.14
5 0.2
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000195C300000014

>  <PUBCHEM_MMFF94_ENERGY>
27.0026

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16081091488968049679
11127187 94 16660363675524313003
11137873 295 18259701186090554487
11769659 78 18343581875859092727
12202030 40 18261386733031238492
12251169 10 17489593341811575814
12932764 1 18059582415876780684
13296908 3 18261107478294105156
13764800 53 12679463131307884823
14252887 29 18187930650249471409
14787075 74 15975502346436896188
15375462 189 18343590625002789246
15775835 57 16844739753683054577
18981168 100 10447354518698749330
19766037 51 17894927216769961322
20281407 28 18335986385146726092
20361792 2 18187368735298674893
20645477 70 17969775479073156063
20671657 53 16515400772668335196
20711983 138 18260834765251196833
20711985 344 17459460057347924069
20828058 19 18411695487265016431
20871998 22 18260830427139217941
21061003 4 17987796281463181358
22445834 79 18131074891134327269
23557571 272 17095510816817660100
25 1 9295017898511979900
27216 239 12319150933007651622
5262128 65 16154009962145958814
81228 2 17968363551240127781

>  <PUBCHEM_SHAPE_MULTIPOLES>
262.55
6.18
1.92
1.33
1.58
0.33
-0.09
3.59
-1.32
1.61
0.03
-0.63
-0.19
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
526.154

>  <PUBCHEM_SHAPE_VOLUME>
152.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
