1302
 OpenBabel05082101303D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -4.6722   -0.6025   -0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -1.5566   -0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    0.4217   -1.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    0.4543    0.5886 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6483    0.0266    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    0.5943    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -0.7797    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    0.9809    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -1.3245    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -1.7265    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655    1.9835    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    1.5411   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -1.1662    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742   -0.2118   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -0.1983   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457    1.1392   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443    0.4246   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    0.1274    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631    2.0434    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.0944    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463   -2.7868    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253    2.2305    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    2.4111   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    2.4893    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821    2.6028   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -2.2188    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718    1.9322   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -1.9549   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6206   -0.0649   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818    0.9651   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924    1.0969    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  1  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1302

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
7
11
2
9
8
3
5
12
6
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.66
16 -0.15
17 0.28
19 0.15
2 -0.65
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.57
4 0.2
5 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0000051600000007

>  <PUBCHEM_MMFF94_ENERGY>
61.3556

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.606

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18187358792423465701
10608611 8 18411695513119528056
11132069 177 18338508741882400761
11471102 20 18412541020059314370
12236239 1 17312819394553244320
13081056 2 18410853269890260041
13760787 19 17095240345425660379
13862211 1 18410283727494485243
14911166 2 18410857672041600494
14993402 34 17967817158300489084
15196674 1 18410852200733339379
15536298 74 18343016722423976792
16945 1 18337098029756465507
17834072 33 18201715172119488103
1813 80 13614249200018229064
18186145 218 18342737412216401864
19784866 240 15769510750529165284
200 152 17489868228366489667
20645477 70 17846785100701495662
21267235 1 18411706469654855619
21501502 16 18191864513954071211
221357 26 18343864394265183308
23366157 5 17679302957788604411
23402539 116 18340760520321554303
23402655 69 18339069403356731573
23557571 272 17313664837464531093
23559900 14 18342173423202732696
2748010 2 17977099394291529146
2871803 45 18336259068304230669
296302 2 14707208820644990145
29717793 49 17561078099414455021
3004659 81 18262523594454535710
3071541 37 18187643566061569138
4028521 119 18334007285681022757
474 4 16588882311842793516
495365 180 17631722881208493008
4990 188 18131354089699185046
5104073 3 18409445878058797753
542803 24 17095241410835817269
633830 44 18340760524626947629
69090 78 18131064965327938255
7364860 26 18267016168167777362
9709674 26 18267867366377054682

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
9.63
1.73
0.79
3.73
0.04
0.07
0.97
2.56
-0.63
-0.18
-0.54
0.03
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
717.136

>  <PUBCHEM_SHAPE_VOLUME>
183.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
