531719
 OpenBabel05082101313D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.1682   -0.6038    0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -2.4807   -0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    1.4727    0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -0.7770    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -0.2157   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    0.2674    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436    1.1070   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -1.3604    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -0.6809    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    0.7114    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -1.4420    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.3428   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -0.8105   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    0.5820   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    2.8877   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -1.8102    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -0.7170   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -0.1451   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    0.7359    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725   -0.0932    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    1.8197   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037    1.6309   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -2.5278    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    2.4181   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -1.4028   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    1.0725   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    3.2532    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    3.2093   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133    3.3469   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
531719

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
60
29
28
10
26
63
44
5
39
42
7
25
12
66
24
46
56
11
21
23
53
31
32
52
30
59
1
38
34
57
50
48
45
51
9
58
2
27
36
65
61
54
64
6
55
4
8
35
18
41
15
40
37
62
16
17
43
22
19
20
14
13
49
47
33

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.41
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.28
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.36
4 0.26
8 0.63
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
4 4 5 6 7 rings
6 9 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00081D070000001D

>  <PUBCHEM_MMFF94_ENERGY>
56.7516

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18261106370561710586
10219947 1 18412266116409109163
104564 63 18195532484633873640
10608611 8 18335700593406213841
10967382 1 18410575067652086266
10980938 120 18408321107633543890
11132069 177 18271798000039368704
11471102 20 18409444769540418644
124424 183 18040709260120542730
12654215 9 18334568010588287532
13132413 78 18339364179251500748
13140716 1 18338231686907176722
14144814 61 18411136965169754131
14993402 34 18342737433501197806
15196674 1 18409730646874574729
15653759 3 17385448726010725635
15775835 57 18413110576036388359
16945 1 18267020737811954808
17844478 74 17749394758469555493
18186145 218 18343306950433214846
18219364 16 18333733520402671457
193761 8 17834396005026207010
20201158 50 18335419045425465751
20233049 118 18259702281164829228
20671657 1 18193847169484390661
21130352 189 18409165523752052240
21501502 16 18049161360695822078
22094290 62 18337953492831669184
2334 1 18410575046151161864
23402539 116 18271798004471492654
23402655 69 18341323419046565533
23463225 33 18408887313018960896
23493267 7 17676205740927869152
23559900 14 18199196251801346700
25 1 18335135341714240847
2748010 2 18410296908237101870
34934 24 18337946887715228570
353137 74 18262796242260486264
528886 8 18412259527955670531
589210 1 17835238230853994634
63268167 104 18412545426811843697
74978 22 18268429216486337398
7832392 63 18341049734876765854

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
6.02
2.31
0.79
0.91
0.79
0.04
0.2
0.03
-0.41
0.12
0.51
-0.03
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
612.818

>  <PUBCHEM_SHAPE_VOLUME>
164.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
