45917225
  -OEChem-04242409053D

 55 57  0     0  0  0  0  0  0999 V2000
   -2.0993   -0.4319   -1.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304    3.2320    0.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -3.3852    1.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    0.5847   -0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -1.7186    0.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453    2.1291    0.3358 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412    0.4899    1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -1.2936    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    1.4493    1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -2.3892   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879   -0.8822    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    0.9703    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337   -1.7739    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    0.0785    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -1.7321   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -2.2229    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -3.7199    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -2.4058   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    0.4843   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -4.3934   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035   -3.7364   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    0.4670    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    1.4252   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    2.3311   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753    1.3903    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099    2.3486   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989    1.6283   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6746    2.8212    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0011    3.5419    1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    2.5172   -1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810    2.1962   -2.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    2.2131    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    0.9333    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -1.2700    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    2.0368    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -2.8385    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    0.4983    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -0.7662   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -4.2977    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -1.9131   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    2.9993    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -5.4293   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -4.2616   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147   -0.2392    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    1.4429   -2.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381    1.3631    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253    3.0789   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945    3.0741    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819    1.7442    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6712    3.2579    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4873    3.3096    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8538    4.6266    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162    3.4295   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3811    1.2940   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196    2.8497   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4 27  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 38  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 41  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45917225

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.17
10 0.12
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.54
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 -0.15
27 0.62
28 0.28
3 -0.57
30 -0.14
31 -0.3
34 0.15
35 0.15
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.57
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.55
53 0.15
54 0.15
55 0.15
6 -0.73
7 -0.14
8 0.09
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 31 hydrophobe
1 4 acceptor
1 5 donor
1 6 donor
6 10 15 17 18 20 21 rings
6 19 22 23 24 25 26 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02BCA42900000001

> <PUBCHEM_MMFF94_ENERGY>
101.1125

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18189892196885163548
11374522 174 18266184933409694341
11475781 23 18059570326678109472
1200032 147 18335704897248359952
12107183 9 18121193425865641282
12390115 104 18411412938319985551
12655364 74 17174087565900407268
13383665 225 18337400429925138775
14114211 68 17916588622851070075
14251764 75 18341888542279864417
14565420 104 18125718990482647187
14664723 55 18339093605165882180
14747281 78 17702399363560505367
14849402 71 17838615561719778643
15064981 194 18337386171134440439
15338160 23 18336829783896503795
15357212 105 18335991895569050998
15406563 185 16558459778490487649
15513586 35 17533222109257807996
16120349 67 17917999334597391977
16126227 98 18412823582248560337
1768 23 17967818271393649980
18393751 57 18263361400834419481
19304671 126 16988553611465577992
19309040 13 17917419908917152637
20691028 202 18340763758537472161
20775438 99 10988084913791238296
21033650 10 18265622164013119682
21365058 113 16693869944320842815
23522609 53 18114186371726946460
23536364 44 17917435392912480074
23569914 152 17272025172970140012
24771750 20 18271811172747310166
249057 25 17678714926132892738
283562 15 18265592442877056151
3552219 110 17679022849255117463
3610482 184 18408041840486048134
38570 142 18059860519567817233
4258327 124 18113889481817056165
4408954 87 13984953960719159008
50677037 204 17533492585540679588
5104073 3 18190437451036015922
5252454 2 18337655447865817121
5874358 3 13110693675604262940
6034566 193 18336817607700759757
6058803 2 18118374376704850538

> <PUBCHEM_SHAPE_MULTIPOLES>
604.53
20.6
5.6
1.94
18.59
3.5
0.7
-29.59
2.53
-8.7
0.32
1.72
-1.08
-5.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1293.266

> <PUBCHEM_SHAPE_VOLUME>
332.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
