103381
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
    4.3403   -0.4557   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565   -1.2412   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    0.1913   -0.8271 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7894    0.3624   -0.5899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3763   -1.3811    1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    1.2890   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -0.3053    1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -2.3555   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -1.4595   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    0.2693    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    1.0435    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440    1.7053   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    2.6663   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    0.3615    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -0.6904    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    0.3283   -1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248   -0.4044   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -1.5675    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -2.3306    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -0.2198    2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092   -0.6149    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -2.2265   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -2.3895   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -3.3417   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -1.4265   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564   -2.4376   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -0.7019   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    1.0108    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -0.7199    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    1.8560    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661    1.9496   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    2.5331   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    1.6467   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    2.6419   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    3.3111   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    3.1580   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    1.3490    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    0.2155    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -1.7339    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  6  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  6  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 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 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103381

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
22
12
17
3
16
15
2
5
20
21
14
13
8
9
7
11
18
6
10
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 -0.29
13 0.14
14 0.06
15 0.45
3 0.14
30 0.15
39 0.06
6 -0.28
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000193D500000016

>  <PUBCHEM_MMFF94_ENERGY>
48.8663

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12011126208419739987
12716301 132 16957640665930271313
12932764 1 18412258424708056488
13024252 1 17312814962088946675
14577589 140 18339361860105830098
14817 1 13576604451624086539
15076042 46 18187939373322884985
15775835 57 18201721708569180243
15906896 17 18114738210183371437
16945 1 18113336396992017537
20871998 184 18336551516685252669
21524375 3 17685194093861314373
22112679 90 18268724976709027405
23419403 2 16395978553920190593
2748010 2 17760948241975945941
369184 2 17346592019070463171
54338 74 18055350490516530455
598444 67 17902806166813245738
81228 2 18268974552815716883
90525 40 18334862667014665532

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
4.74
2.31
1.49
5.77
0.46
0.31
-0.98
0.7
-1.27
-0.89
-0.52
-0.1
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
599.683

>  <PUBCHEM_SHAPE_VOLUME>
179.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
