9954185
  -OEChem-10091909283D

 51 52  0     0  0  0  0  0  0999 V2000
    4.2774    3.0823   -0.3461 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.7303    0.6226 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    1.4815   -1.4876 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    0.8876    0.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -2.6056    0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.8226   -0.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    2.3502   -1.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -1.5495   -2.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -0.8760    0.6805 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -0.4635    0.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    0.5497    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    0.7141    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -0.1026    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    0.9985    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -3.4853    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185    1.3271    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    0.2514   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    1.6115    2.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875    1.7758    1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    0.4511    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334   -3.7553    1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -4.7659   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -1.2588    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    1.3708    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169    0.8511    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -1.1271   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    1.0624   -2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434    1.7682   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -3.1667   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370    2.7155   -2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004   -0.6014    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -0.8826    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    0.8804    3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -3.0438   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088    1.4625   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    1.9615    3.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519    2.2530    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -4.1751    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -4.4665    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -2.8524    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -4.5428   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -5.4678   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -5.2575    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    2.4285    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    0.7615   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -3.1742   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -3.7576   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348   -3.6041   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    3.7071   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    2.7747   -3.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    2.0161   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7 27  1  0  0  0  0
  7 30  1  0  0  0  0
  8 26  2  0  0  0  0
  9 20  2  0  0  0  0
  9 23  1  0  0  0  0
 10 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 27 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9954185

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.34
10 -0.62
11 -0.14
12 0.03
13 0.42
14 -0.15
15 0.28
16 -0.15
17 -0.01
18 -0.15
19 -0.15
2 -0.34
20 0.39
23 0.7
24 -0.15
25 0.17
26 0.71
27 -0.07
28 1.16
29 0.28
3 -0.34
30 0.28
33 0.15
35 0.15
36 0.15
37 0.15
4 -0.36
44 0.15
45 0.15
5 -0.36
6 -0.43
7 -0.36
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 7 acceptor
1 8 acceptor
3 15 21 22 hydrophobe
3 9 10 23 cation
6 11 12 14 16 18 19 rings
6 9 10 20 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0097E38900000002

> <PUBCHEM_MMFF94_ENERGY>
85.2026

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17533811374986931612
10764073 3 17109336896802197913
107951 10 16916801656016636757
12106331 60 17035001110372049722
12160290 23 17831851718483334674
12553582 1 17763742092332833770
12788726 201 17704066326932371703
13631057 29 18129092506293280475
13726171 33 16988575639909194736
1813 80 17624427372250356654
19319366 153 18272100374079016024
20511986 3 17917139499293272112
23557571 272 16733846184791557193
469060 322 18115301310397111013
497634 4 18341612663450459117
50150288 127 17631753620263849779
621550 34 18041009396709068696
6287921 2 18114466665075779540
633830 44 18272384091688414120

> <PUBCHEM_SHAPE_MULTIPOLES>
556.26
10.52
4.6
2.37
5.17
5.54
0.37
-3.98
-0.94
4.19
0.87
-3.39
-0.86
-2.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1171.244

> <PUBCHEM_SHAPE_VOLUME>
314.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$