28780
  -OEChem-04252404353D

 39 40  0     0  0  0  0  0  0999 V2000
    0.1415    2.1466    0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409    2.2186    0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435   -0.0457    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -0.0871   -0.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    1.0386   -0.8832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -1.4078   -0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.9218    0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    2.4779   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    2.1967   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.4005   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    1.3247    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -2.1848   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -0.1747   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778    1.1395   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -1.9893    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -3.5877   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936    1.6573    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -3.3863    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -4.1755    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    0.9238    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593    2.3938    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    2.6732    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    3.3904   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    2.0100   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    3.0682   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    0.4171    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    1.1038   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787    0.1611   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402   -1.3980    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -4.2072    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    1.8534    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    0.8206    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    2.5408    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903   -3.8610    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -5.2579    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    1.8341    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671    3.4666    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544    1.9680   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348    1.9336    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28780

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
12 0.23
13 0.25
14 0.64
15 -0.15
16 -0.15
18 -0.15
19 -0.15
2 -0.43
20 0.78
21 0.28
28 0.37
29 0.15
3 -0.57
30 0.15
34 0.15
35 0.15
36 0.37
4 0.29
5 -0.73
6 -0.57
7 -0.49
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 17 hydrophobe
1 3 acceptor
1 5 donor
1 7 donor
5 4 6 10 12 13 rings
6 10 12 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000706C00000001

> <PUBCHEM_MMFF94_ENERGY>
40.7067

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17401206668968170447
10493431 412 18411133666982958952
1100329 8 18338518538972347726
11582403 64 17703495671396236540
12107183 9 18335409206652864960
12422481 6 17968926501414633576
12788726 201 17541954521200156062
13052359 8 18193556889877054786
13140716 1 18336547122886554595
138480 1 17905610999453126678
13955234 65 18193286195774575339
14178342 30 17761198218127198960
14466204 15 18411134753394290696
14790565 3 18410577305320030688
14866123 147 18266174127171360994
15042514 8 17831867119640322355
15420108 30 18338785762962421862
15664445 248 17625272913434116991
15927050 60 18413109480725575086
17913733 40 18269293338674585881
18785283 64 18189065213337302413
19591789 44 18337963397036991727
20554085 129 18058993051916752728
212916 134 18270669974340356456
21304253 13 17547572582819644081
21524375 3 18115306799212431661
23419403 2 17534610530428994398
23558518 356 17757269658416792800
23559900 14 18122062005543749435
23728640 28 18193273229199977114
2748010 2 18264513786786900207
3071541 12 18265903462442263167
3084891 72 18341334474039528304
3091708 16 8974266115541056058
5104073 3 18262813844028379305
532947 4 18340493266256003670
5385378 56 18339367344737414985
58807428 26 18408318900262745698
7064713 232 18267564953904106120
7226269 152 18059860601367888352
7364860 26 18265901254575735495
77188 2 17545322977702929975
79837 15 18264211476939511843
81228 2 17262159636922133539
84936 182 18272091543832470593
9862522 239 17969198136484177892
9981440 41 18409169935068418907

> <PUBCHEM_SHAPE_MULTIPOLES>
394.64
9.02
5.04
0.78
0.39
5.26
-0.01
-12.21
2.48
-0.64
0.06
-0.7
-0.32
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.796

> <PUBCHEM_SHAPE_VOLUME>
224.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$