182277
  -OEChem-10012102493D

 37 39  0     1  0  0  0  0  0999 V2000
    4.0994   -1.7094   -1.5108 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    0.3086    0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -1.3085    1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222    3.3762   -0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138   -1.3371   -0.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313   -3.5889   -0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   -0.3314   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -0.1440    0.5766 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8487    0.1248   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    0.9249   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856   -0.6516    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    0.5328    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    1.8490    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -0.5315    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    2.0458   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.2715   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    1.0194   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    3.1448    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -1.9123    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    4.0327   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -2.9094    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499   -2.6637   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    0.6797    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    1.0269   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552   -0.7216   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026    1.1322   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.8051   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361    0.8210   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920   -1.5796    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -0.7652   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224    0.1527    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008    1.2126   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -1.1324    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    3.3999    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -2.1351    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182    5.1089   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -3.9400    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
182277

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
23
40
32
39
43
5
35
34
42
26
19
36
30
24
8
33
4
37
31
13
22
27
10
15
29
38
12
2
28
9
21
3
25
18
17
6
16
11
7
14
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
12 0.08
14 0.03
15 0.14
16 0.08
17 -0.15
18 -0.15
19 -0.18
2 -0.36
20 -0.01
21 -0.14
22 0.71
3 -0.68
32 0.15
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.28
5 -0.23
6 -0.57
7 0.29
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
3 7 10 11 hydrophobe
5 4 13 15 18 20 rings
6 12 13 14 15 16 17 rings
6 5 14 16 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002C80500000001

> <PUBCHEM_MMFF94_ENERGY>
66.1502

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.808

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18197189527015864402
10411042 1 18266174127071114531
10616163 171 18411136914105367822
107951 10 17982736268601263429
1100329 8 18411136961761406441
12107183 9 17757261580042115642
12173636 292 18193833735016579916
12553582 1 18336822112721020371
12788726 201 18334289859853246819
13140716 1 18340484569063254521
138480 1 16033234867543787209
14363568 33 17616271606874232763
14508225 48 18267854146509792509
14790565 3 18195534697017506025
14955137 171 18263664994697721019
15042514 8 18410016524688610203
15475509 8 18343586248763697111
15842332 3 17895465909259752978
15961568 22 18192424398040263152
16752209 62 18337660906658441610
17539 30 18412535518554491397
1813 80 18198076969415584215
19591789 44 18195807354583782105
20510252 161 18269837523320096800
20693207 138 17773334365396735134
20871999 31 18336263534827755423
21065201 7 18342171112758117450
22182313 1 18052514837080641649
22907989 373 18409727356940254148
23557571 272 18272082769625520512
23558518 356 18189618241938031914
23559900 14 18128254472775482534
2748010 2 18122600989896053129
3091708 16 9492445072513503529
314173 41 18121500425368689723
3178227 256 18336278873285137105
335352 9 18338794615876423911
7164475 11 18409454695937937470
7364860 26 17618218855294758121
7399639 24 17986660662256390224
81228 2 18411986883505456921
9709674 26 18271811160167544358
9981440 41 17904198131459753537

> <PUBCHEM_SHAPE_MULTIPOLES>
425.27
9.09
4.42
0.98
13.43
1.52
-0.08
-4.23
-1.93
-6.31
-0.31
1
-0.21
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
913.79

> <PUBCHEM_SHAPE_VOLUME>
236.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$