176879
 OpenBabel05082101313D

 42 43  0  0  0  0  0  0  0  0999 V2000
    4.4239    0.2522    0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -1.8529    0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    1.4096   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    0.3664    1.6236 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    0.0834    1.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -0.3730   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -0.2567    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119    0.2350    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    0.1365   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -1.3564    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -1.4724   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -1.9644   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337    0.7728   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    1.2366    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649   -0.4718   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678    0.3121   -2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    2.2898   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749    1.7282    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697    0.0199   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0245    1.1199   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    0.6534    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -2.8681    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    1.0902    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -2.0037   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -2.8211   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376    0.3591   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    1.1993    2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    1.7698    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -1.3269   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185    0.4511   -2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041   -0.7506   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    0.8595   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    2.6753   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429    2.6064    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    2.7943   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -0.5111    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529    2.5847    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4106   -0.4527   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0404    1.5027   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -3.8224    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -2.6233    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -2.9689    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
176879

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 0.08
11 -0.15
12 -0.15
13 0.28
14 -0.15
15 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.78
22 0.28
23 0.15
24 0.15
25 0.15
27 0.4
28 0.15
29 0.15
3 -0.57
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.52
5 -0.41
7 0.1
8 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 13 16 17 hydrophobe
6 6 7 8 10 11 12 rings
6 9 14 15 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0002B2EF00000026

>  <PUBCHEM_MMFF94_ENERGY>
96.2153

>  <PUBCHEM_FEATURE_SELFOVERLAP>
37.126

>  <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18053366727222753197
10591671 39 18338238267013351855
106641 1 12757441573907617220
10670039 82 18271810081656408277
11045977 3 14490193825293259452
11796584 16 12895072920613864501
12236239 1 18261106396052056177
12596602 18 17240483585783151081
12633257 1 15357977936118970500
12644460 14 18261107422502040562
12670543 26 17560806510893127989
12788726 201 17632302207408387057
12954195 1 16629697149400989481
13955234 65 17822569383307484114
14251751 18 12319442316895959709
14251764 75 16807881972537521468
14341114 176 12540690440657290508
14528608 73 18342736325568394957
14840074 17 18040439910037333221
15183329 4 17489596627583019548
15788980 27 10879989168964948995
15961568 22 18040434356882197717
1601671 61 18408882927768135653
17349148 13 11599732800036972492
17857418 61 9151168753785237633
1813 80 17905602208162312178
19784866 140 16200436853566156971
19862831 5 17489588969592955923
200 152 13110971932784674424
20567600 234 15213309663587153541
20567600 247 14333402342265601829
20612939 158 18338516331005424443
21637258 2 12391516351846825468
22079108 93 16588024653490629248
221357 26 16988841675000838513
22393880 68 17632285783822315101
23253445 4 14707209924446291133
23366157 5 18123751946505398783
23559900 14 16343693374241534137
25147074 1 17986961743141628955
2838139 119 18260825994727934285
3004659 81 18131355172848835622
3472631 163 18338802333452737004
34797466 226 15697419127433572595
351380 3 10375876272520219732
3759504 43 18334858371805322147
4325135 7 18261111911766042839
4340502 62 17458068144699915035
474 4 18187364345852530715
4990 188 16917064469017138513
56616090 163 18408329894957549766
59682541 52 16773802450330326188
633830 44 18270953665330014764
76465 3 10159701291451381699
7970288 3 10159712274010688916
8272917 22 18260545580956175450

>  <PUBCHEM_SHAPE_MULTIPOLES>
425.18
13.45
2.18
1.33
3.49
0.87
-0.12
-8.84
-4.11
-1.43
0.13
-0.86
0.05
-1.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
904.317

>  <PUBCHEM_SHAPE_VOLUME>
236.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
