104224
 OpenBabel05082101313D

 43 42  0  0  0  0  0  0  0  0999 V2000
   -4.4653    0.6878    0.4199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    1.0086   -0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257   -1.4756   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -1.8557    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -1.4052   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -1.9812   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -0.3988    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -0.6540   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.2466    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    0.4399    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2518    0.1099   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    1.7571   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    2.8384    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -0.1735    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206    1.3489   -2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -0.4962   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -2.2035   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -1.1558    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -2.8298    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -2.3991   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300   -1.1523   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -2.7525   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322   -2.3086    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -0.7022    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141    0.5802    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603   -0.8097   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739   -0.3395   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541   -1.1680    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748    0.5359    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.6302    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    0.1203    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -0.7991   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811    1.6074   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    2.0953   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    3.7710    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707    3.0367    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092    2.5437    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3125   -1.1664    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044   -0.2466    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1829    0.2596    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    0.4495   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137    1.9146   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    1.9790   -2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
104224

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
11 0.56
14 0.28
15 0.28
2 -0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 13 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0001972000000010

>  <PUBCHEM_MMFF94_ENERGY>
18.7495

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.26

>  <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 17131830979985392372
12403259 415 18187650167283397671
12616971 3 17846213319731109902
13081056 2 18334581213333644598
14123255 52 18268989955175192624
14251732 16 18341338894156897291
14251764 38 18191853553229946820
14251764 75 18055925530745823360
14252887 29 8862939460139546518
14774955 27 18341612659123686928
15342168 16 18131639980102703381
17834072 32 18124875913929997032
18186145 218 18343301427316619742
19433438 28 17894634716533126075
20432913 95 10665233656896224454
20621476 13 18338506526218041172
20621476 82 17749098985225379309
20621476 91 17459763707889436059
20645477 56 18261115174939121267
212916 134 16515960376694338137
21315764 119 14692031136313249020
23557571 272 17676781859630808567
23559900 14 17313948481052079142
23590187 138 18202282532518928118
341906 21 16732979795451369412
4325135 7 18272933864587193535
43658 37 18201155568040464576
4990 188 12319448866362240007
573450 72 14779548967838844871
633830 44 17917720062696356470

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
11.42
2.43
1.36
2.61
0.78
0.44
5.97
-1.87
-3.96
-0.01
1.58
0.49
1.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
535.818

>  <PUBCHEM_SHAPE_VOLUME>
190.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
