16116
 OpenBabel05082101303D

 37 38  0  0  1  0  0  0  0  0999 V2000
   -0.0938    0.3306    0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.0509   -1.1842 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -0.0929   -0.9491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -0.9666    0.2547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3875    0.0814   -0.7911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3229   -0.8364    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433    1.5137   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716    0.5840    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031    1.6295    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -2.4084   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    0.0864   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823   -0.0346   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    1.1772   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613   -1.1911    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383    1.2340    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465   -1.1343    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0783    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -0.7869    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731   -0.0778   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903   -1.1916    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -1.4952   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    2.1390   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    1.9776    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    0.7193    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675    0.7241   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    2.6357    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    1.5059    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -2.5733   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814   -3.1165    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -2.6497   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -0.2417   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148   -0.6549   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    2.0817   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -2.1393    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    2.1781    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -2.0342    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356    0.1225    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  1  0  0  0
  5  7  1  0  0  0  0
  5 19  1  6  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16116

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
11 0.69
12 0.12
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.73
3 -0.55
31 0.37
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
5 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 donor
6 12 13 14 15 16 17 rings
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00003EF40000002C

>  <PUBCHEM_MMFF94_ENERGY>
58.8592

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.424

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 16732978708771817917
11405975 8 18409727353014389146
12107183 9 17760645871798594360
12236239 1 17821731645988856801
12251169 10 18408042918005933221
12670546 56 18408036303904003129
13167823 11 18261109677623452298
13675066 3 18060418002075122662
13760787 19 18411140259847513558
14123238 8 18410293614039494276
14251718 22 8430308044046770440
14252887 29 17240480287184612872
14289901 80 18336265751247028088
14341114 176 18410016537483912512
15375358 24 17847066570861142383
15788980 27 17775282755582326028
1813 80 16660650635079302758
18186145 218 18260545598220018294
19050596 39 18408322211413531436
19141452 34 18187365450049827759
200 152 12612753523167478869
20432913 95 17095243605237019040
20645477 56 18411420592220570133
20645477 70 16128386917555145348
20871999 31 8862942775384521183
21065198 48 18409165532589900214
21065199 12 18409448068270454668
21637258 2 15719967942330117241
22646028 1 15791729702587682496
23402539 116 18341325648392905637
23503953 91 18408881841320348560
23559900 14 18058740104592733278
26918003 58 18412823582074266098
2838139 119 14475298600360589579
300161 21 18411411821823375116
3545911 37 18342178851925077356
42 15 18187085039966179836
4214541 1 18409729551647319297
4990 188 8430320156044572744
5104073 3 18408880754946779048
542803 24 17989488519783622872
573450 72 18409161121373774203
5924683 9 18271519914014005015
77779 3 18409449189283331656
90127 26 17846503651373347020
9709674 26 18411426106785057046

>  <PUBCHEM_SHAPE_MULTIPOLES>
334.02
11.68
1.74
0.93
4.95
0.43
0.05
-0.94
-3.01
-1
-0.09
-0.09
-0.04
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
687.863

>  <PUBCHEM_SHAPE_VOLUME>
189.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
