5284369
 OpenBabel05082101313D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.9211   -0.0266    0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    0.1520   -1.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -2.3359   -0.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    0.0975   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -1.0818   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171    0.3179   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.3253    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.0362    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.0800   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -1.0327    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.8411   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    0.4804    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707    1.3743    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121    0.1954    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982   -0.9008    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375    1.0345   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996   -1.4029    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0390    0.5324   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3199   -0.6863   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    2.2475   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    1.8347    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    1.4691    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -1.9437    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    1.5886   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   -0.2434    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    2.3305    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692    0.2338    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -1.5027    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    1.9867   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182   -2.3539    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8337    1.0901   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3329   -1.0778   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511   -2.3991   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -3.1802   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  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 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5284369

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
36
70
44
40
74
41
57
66
9
38
58
77
14
25
72
2
73
30
4
61
7
29
37
28
63
56
53
59
60
50
75
26
20
42
69
33
32
52
45
12
15
5
27
47
71
46
3
62
21
48
22
35
78
16
34
67
23
49
19
76
43
65
54
51
13
64
8
24
10
11
68
55
17
18
6
39

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 -0.15
11 -0.18
12 -0.29
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.4
34 0.4
4 0.09
5 0.1
6 0.03
7 -0.15
8 0.42
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 4 5 7 10 13 14 rings
6 6 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0050A21100000024

>  <PUBCHEM_MMFF94_ENERGY>
74.1848

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15769774658799763827
10447042 23 18273492355847324022
10595046 47 18412545405358456945
10835480 77 18410848859196711125
11089746 13 15863788417517441116
11287383 113 18335421287446068529
11315181 36 18413110576442934193
11719270 70 18412820266639699050
11796584 16 18335420149596493251
12107183 9 17550113558465264378
12236239 1 17676485055593961017
12516196 113 17632293488814556321
13073987 5 18343588408841914937
13533116 47 18272651212831661146
13685833 64 18341615949627779123
1420 363 18201723959131952073
14251751 18 18335144249666609171
146900 427 17203608220275719594
14848160 23 18408885139733880131
15183329 4 16225764116770544195
15537594 2 17489866050902687951
15788980 27 17967537878310490513
17492 89 17915184503484635870
17834072 8 12179843888363918768
17844677 252 18411143523928206577
19489759 90 17748543741007392569
200 152 18202282489843763305
20281389 69 8935001464729066063
20645477 70 18341615876191530134
21150785 3 17894922840904928622
21267235 1 18059862732145621310
21623969 137 18131075943602223375
22224240 67 15913321399184464838
23035841 295 14908185248219586412
23402539 116 17603583036884461429
23536379 177 18259983764842198729
23557571 272 18113896040026908013
23559900 14 18336539517195721265
239999 70 18201445753285081438
3004659 81 18333731299651514850
3014965 18 8069761684277428072
314194 84 17775281664449831023
329604 57 18273497874959934129
351380 3 16989122054533794685
4073 2 17968101953297618939
4325135 7 18273215317598275300
4340502 62 18413384354716814010
465052 167 17917714599993470764
5104073 3 17916587523102065882
5283173 99 18262233322715155973
542803 24 16559034895726801129
59682541 35 17845926438023537922
59755656 215 17749106660368769314
7495541 125 18059571425150325208
9971528 1 17312824883479445980

>  <PUBCHEM_SHAPE_MULTIPOLES>
374.29
17.17
1.53
0.93
8.45
0.5
-0.13
2
-0.08
-0.81
0.01
0.15
-0.06
0.88

>  <PUBCHEM_SHAPE_SELFOVERLAP>
796.755

>  <PUBCHEM_SHAPE_VOLUME>
207.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
