64962687
  -OEChem-04262404033D

 42 43  0     1  0  0  0  0  0999 V2000
    1.3911    0.2244   -2.6304 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148    1.7693    1.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -1.6762   -1.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    0.0387    0.1476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967    0.3150   -0.7796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.0569    0.4460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5306   -1.1962   -0.3255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7709   -2.2146    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    1.0112    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -0.8796   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024    2.5325    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    0.5361    1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    0.1501    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -2.8516    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   -3.2886    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    3.1011   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345    0.2398   -1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    0.1640    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    0.3433   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    0.2673    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391    0.3571    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -1.6594   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -1.7332    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461    0.5404   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643    2.6249   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    3.1385    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    0.7089    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    1.0320    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -0.5385    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -3.2147    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.7085    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -2.1604    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -3.7653   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -2.8965    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -4.0811    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    2.5689   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    4.1436   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    3.1052   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    0.0919    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686    0.4137   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    0.2771    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    0.4374    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64962687

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.57
13 0.12
17 0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
24 0.37
3 -0.57
39 0.15
4 -0.48
40 0.15
41 0.15
42 0.15
5 -0.73
6 0.36
7 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
3 8 14 15 hydrophobe
6 13 17 18 19 20 21 rings
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03DF407F00000001

> <PUBCHEM_MMFF94_ENERGY>
98.15

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 16272215145791272141
11578080 2 17318133428687430012
11582403 64 16477899652233776296
11640471 11 18113337483877504980
121448 382 18340470214818060865
12173636 292 18260556644717699844
12788726 201 17972904688891532359
13134695 92 16533124573574577237
13140716 1 18268148854085602393
13538477 17 18115035215571582706
13681431 1 17477760655529893239
14115302 16 18043239339560986343
14181834 199 17545863950540410103
14817 1 9030234221259567919
16752209 62 18189044472592739707
16945 1 18408317804492229522
17357779 13 17772738601434203607
18186145 218 17845940606767381304
19765921 60 18198338455624834529
20510252 161 18192430990218385674
20511035 2 17687463468970799021
20600515 1 17981054320516092707
20645476 183 18261405415970106168
21339142 149 18271522086913619378
21524375 3 18197784297442964261
23402539 116 18269825553493980855
23419403 2 17697294567612459449
23557571 272 17988374766149860084
23559900 14 17774721958040620022
305870 269 18118120268920820576
3797600 57 16882214378391167728
394222 165 17908709427826377857
4340502 62 18262249807278952377
576247 118 17693123037244283142
5845 1 8959057696591292381
6992083 37 17676762128572091286
81228 2 18270400619481396779
90525 40 18041005015974074458

> <PUBCHEM_SHAPE_MULTIPOLES>
412.34
5.53
3.07
1.91
4.92
1.32
0.73
-1.79
-0.38
-3.03
-0.28
0.3
-0.12
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.114

> <PUBCHEM_SHAPE_VOLUME>
235.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$