19150
  -OEChem-05042403113D

 47 49  0     1  0  0  0  0  0999 V2000
    0.0816    0.8888    0.6352 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -3.5840   -0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765    1.4906    0.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049   -2.4484   -0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -1.3839    1.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848   -2.0399   -2.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3191    2.1971   -0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -1.4551    0.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -1.4825    0.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645   -1.4331    0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -0.7808    1.2243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7873   -1.8579    0.9359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3185   -2.5482    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593   -0.9499   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961    0.3498   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    1.3726    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    0.9652   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211   -1.2734    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -1.8610   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -0.8696   -0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3434    0.6362   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    1.2464   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    1.3668    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    2.0867    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    2.6331   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379    2.7535    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    3.3866   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3845    2.5944    1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -0.8345    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -2.4557    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -1.3530   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    1.5639    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    2.3195    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500    0.2360   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    1.7684   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -1.3272   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -2.4489    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2831   -1.2426   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -3.0662   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    0.6689   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    0.9060    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    3.1260   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    3.3413    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    4.4665   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3463    3.0699    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5515    1.7610    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203    3.3368    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 39  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
 10 20  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19150

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.45
10 -0.99
11 0.44
12 0.28
13 0.58
14 0.12
15 -0.28
16 0.37
17 0.42
18 0.57
19 0.71
2 -0.57
20 0.47
21 -0.14
22 -0.15
23 -0.15
24 0.66
25 -0.15
26 -0.15
27 -0.15
28 0.06
3 -0.43
31 0.37
37 0.36
38 0.36
39 0.5
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.57
6 -0.57
7 -0.57
8 -0.39
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 cation
1 10 donor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 4 6 19 anion
4 8 11 12 13 rings
6 1 8 11 14 15 16 rings
6 21 22 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00004ACE00000001

> <PUBCHEM_MMFF94_ENERGY>
73.4125

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.211

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18194955469396242552
10673678 19 18339929221196633137
12422481 6 17458349624129965581
12616971 3 18187072923879431362
12788726 201 17846510200903757264
13617811 41 17976245057209900253
13885169 86 18411143515591382345
14117953 113 18267867186109598668
14251764 38 18048318044400658660
14251764 75 18189911961908870228
144659 39 18343310270959802365
14790565 3 18411141329368106369
15840311 113 18335709291496054637
17810953 82 18334299755959127660
17980427 23 18266717178852237490
1813 80 13398636077965775802
18335252 114 18191016811905792276
19319366 153 18336824183121974123
20511986 3 18340758325678038724
20715895 44 18412262818380517624
21033648 144 17967805089817180870
21298829 104 18408884066536180524
21315764 119 17632022935971152710
21716022 299 15264820477462702214
22122407 14 18116443535665245233
23559900 14 18130508544431935494
249057 3 18340489955010298190
25147074 1 18337657681692097939
268830 7 18114732798339825810
2838139 119 18335698283241511461
3472631 163 18341896272872733669
3680242 22 18186794760686710704
397830 11 17604169076967493897
437795 70 15123239780027247753
5104073 3 18113896087218385458
57724786 102 17241057612420396732
5951187 136 18200607920919109628
6036956 94 17397554580724650620
633830 44 18334572443111062226
9981440 41 17612308955195468130

> <PUBCHEM_SHAPE_MULTIPOLES>
529.92
14.53
4.06
1.38
6.36
0.21
0.14
13.26
-0.36
0.35
0.46
0.34
-0.05
-2.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1114.848

> <PUBCHEM_SHAPE_VOLUME>
298.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$