221639
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -1.1771    0.9683    0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132   -1.3118   -0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767    0.7196   -0.5999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3773   -0.7657   -0.4885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4872   -0.2747    0.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2634    1.6593   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -1.1532    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -0.1185    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    1.1281    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -1.2197   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371    1.2727    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -1.0752   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.1710   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    0.9114   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570   -1.1896   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -0.5385    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    2.6953   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    1.4352   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    1.6135    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222   -0.8063    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -2.2425    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899   -0.7466    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    2.0004    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -2.2023   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    2.2423    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   -1.9333   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    0.2832   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  6  0  0  0
  4  7  1  0  0  0  0
  4 15  1  6  0  0  0
  5  8  1  0  0  0  0
  5 16  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
221639

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
5
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.56
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.28
4 0.28
5 0.7
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000361C700000003

>  <PUBCHEM_MMFF94_ENERGY>
31.8862

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410569608680399560
10922523 26 18411981347192385300
12897270 3 18341891913501955300
12932764 1 17774715458663117042
13296908 3 18413671305217521350
13380535 21 18335141934425678251
14144814 61 18342176652664354138
14325111 11 18410009940081700080
15219456 202 18413107268537069376
15775835 57 18041560230559617773
16945 1 18267293416605991995
17844478 74 18262526995440600907
18186145 218 18339083691900489864
19973954 147 18410011048114872580
200 152 17775559836406618183
20201158 50 18272087162981282430
20361792 2 15410890773205655673
20645477 56 18408036303899222025
20645477 70 18131348557781678430
20653085 51 18261114049741929921
21501502 16 18335978692601900898
22802520 49 18412543176143686749
23402539 116 18042111219097892854
23402655 69 18342736286745085748
23552423 10 18409444773867294258
23557571 272 18408896139029152405
23559900 14 18270677564027499130
25 1 18264487286848759045
2748010 2 18412821391224207061
57812782 119 18408600387755164350
6333449 129 18407755932908012909
93112 12 18412261705567334652

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.41
1.63
0.8
0.2
0.18
0.01
0.38
-0.8
-0.48
-0.07
-0.15
0.01
0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
535.807

>  <PUBCHEM_SHAPE_VOLUME>
145.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
