5376216
 OpenBabel05082101313D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.5172    1.1030    0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -1.0841    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -1.9567   -1.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    0.6015    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -0.4408    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    0.5902    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    1.7909   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -0.5774    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409   -1.7387   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -0.2154    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    1.4816    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    1.8017   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -0.5664    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606    0.6232   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -2.7705    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    1.3578   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    1.5362    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916    2.7171   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -1.4715    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    0.8915    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766    2.5255    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    2.7282   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -1.4724    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410    0.6340   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -3.2755    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -3.5279    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -2.3584    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6749    1.6951   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    1.9554   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520    0.3212   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  2  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5376216

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 0.71
11 0.28
12 -0.15
13 -0.15
14 -0.15
15 0.06
17 0.15
18 0.15
19 0.15
2 -0.57
22 0.15
23 0.15
24 0.15
3 -0.57
4 0.03
5 0.03
6 -0.18
7 -0.15
8 -0.15
9 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 4 7 8 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
005208D800000036

>  <PUBCHEM_MMFF94_ENERGY>
58.8502

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18267024032279101128
10922049 32 18410300219825887131
11471102 20 18337388249481899272
11543360 7 14620507956365457008
12173636 292 18192149519499582518
122479 349 18336830883017494474
12500047 106 18270114751101548728
12592029 89 18336550412847003179
13380535 76 18339360769347745139
13464514 151 18194969530717716521
14123255 52 18409728508271102720
14178342 30 17975119157418933496
14251751 93 18342174509502404431
14325111 11 18410295838827317984
15099037 51 18411140195528466662
15196674 1 18409450306106814456
15309172 13 18411428314339549505
15775835 57 18410295821689653168
15852999 172 16773808021303465470
15906896 17 18197216055963818558
16752209 62 17916006035854153423
16945 1 18190737540136644858
17834072 32 18410296921344050021
17834072 8 18412268303043270340
18186145 218 18272384065406712720
20645476 183 18043548285433047174
20645477 70 18341614759062150887
21069387 34 15267075722256363500
21524375 3 18341892987270140093
231179 274 18041558036063542005
23402539 116 18131063848873987028
23402655 69 18413108376997724268
23419403 2 16882145998296223175
23557571 272 16878513320032695501
23559900 14 17988926695887249288
25 1 18411136905055971120
298252 57 18131910459773706418
3060560 45 18340202986390309182
34934 24 18410287047799539288
474 4 18338800005511753961
5104073 3 18334858350741683280
6138700 20 18124602985970022942
633830 44 18341616979644333893
6430166 295 18408884035990906904
69090 78 18343017830556979644
7364860 26 18195247706885425635
7832392 63 18338233894589100628
81228 2 17764572614463520603
81539 233 18336827481345497231
8272917 22 18264488382287167035
9999458 23 18187368679643642830

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
7.77
2.42
0.88
2.86
1.09
-0.22
-5.12
-0.47
0.09
-0.16
0.33
0.25
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
643.554

>  <PUBCHEM_SHAPE_VOLUME>
178.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
