6445771
 OpenBabel05082101313D

 45 47  0  0  1  0  0  0  0  0999 V2000
   -3.3295   -0.3027    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -2.0437    0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   -0.0680   -0.5156 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1880   -0.9760    0.6084 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6498   -1.5526   -0.6553 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4231    0.5202   -0.2006 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9193   -0.7559    0.5961 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0718   -1.0033    1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -1.9299   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    0.6792   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    1.7888    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    0.8232   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.1232    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    2.3638    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277    1.6965   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.5891    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    2.0641   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -1.5982    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103   -2.4181   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018   -1.1246    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461   -2.1480   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0615   -0.7298    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -0.2230    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -1.9796    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -2.9142    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -1.8878   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191    0.0926   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    0.9475   -2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    1.6023   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    2.6311    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    1.6994    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    0.2698   -2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    0.4578   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    1.8658   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    1.3621    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447    3.0507    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    3.1941   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    1.0443    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    0.0960    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658    1.2515   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    2.9560   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    2.2804   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -2.0189   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -2.4154   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483   -3.4496   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  1  0  0  0
  5  9  1  0  0  0  0
  5 21  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  1  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
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6445771

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
48
3
39
14
41
21
32
19
20
52
7
49
33
23
37
38
36
17
28
26
54
13
22
57
53
31
6
25
8
4
56
11
42
29
40
34
35
51
24
45
55
16
9
2
44
15
30
46
5
18
10
47
43
12
27

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.09
13 0.14
14 -0.29
15 -0.28
16 0.42
17 0.14
18 0.66
19 0.06
2 -0.57
20 0.1
21 0.1
3 -0.19
37 0.15
4 -0.19
5 -0.19
6 0.09
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 17 hydrophobe
1 2 acceptor
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00625ACB00000030

>  <PUBCHEM_MMFF94_ENERGY>
81.8636

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18409737269793299055
10759866 29 18113907022347610158
11578080 2 17824795958715001124
12054548 360 18342181110724395148
12553582 1 18411985801527184219
12596599 1 17774740739173184203
12633257 1 18272093773178459843
14081887 123 18270951367485582008
14115302 16 18264489477340641581
14223421 5 18341042029573736945
14251745 187 18262805205999528104
14787075 74 18196659720750565324
15375462 189 18336276681822771721
15415430 112 18411430491925008605
16752209 62 18193267508366887601
16945 1 18268996371487308016
17357779 13 18339911736305552703
17492 54 17754188787964736076
20442098 301 18337676308442832783
20691752 17 18115864286299534907
20905425 154 18267587003548674541
21634736 98 18262250915058910438
22721475 48 18411986857841108769
23184049 29 18411411843461677089
23419403 2 17613386342434170028
23559900 14 18198336257129034682
2748010 2 18270671086304310744
2871803 45 18264767830076055413
568465 68 16845288298316158434
8809292 202 18339926987243764522

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
6.25
2.9
1.32
1.99
0.05
0
2.31
-1.38
2.17
-0.03
-0.45
-0.22
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
802.708

>  <PUBCHEM_SHAPE_VOLUME>
219.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
