51573357
  -OEChem-05062419203D

 34 36  0     1  0  0  0  0  0999 V2000
   -1.7502    0.0681    1.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -2.4360   -0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675    0.8344   -1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234    2.2262    1.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -0.9761    0.3393 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -1.5241    0.3145 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    1.4097   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -3.2405    0.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    2.1018   -0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    0.5613   -0.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -1.1122    0.4461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8317   -1.3576   -0.9071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5926   -0.0740   -1.1779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8959    0.4257    0.2272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1461    1.9174    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    0.1832    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -1.9729    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742   -0.1780    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    0.8373   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133    2.3064   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -1.9187    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299   -1.6233   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -0.2225   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411   -0.1292    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9993    2.2228   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    2.4961    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -3.2335   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    0.4308   -2.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    3.1841    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -3.9950    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   -3.5197    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    3.3300   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -0.3814   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3270    1.3162   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51573357

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
12
11
13
9
5
3
4
6
8
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.9
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 0.11
17 0.27
18 0.23
19 0.41
2 -0.68
20 0.47
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.4
34 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.88
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 8 donor
3 7 9 20 cation
4 5 6 8 17 cation
5 1 11 12 13 14 rings
5 5 6 16 17 18 rings
6 7 9 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0312F26D00000001

> <PUBCHEM_MMFF94_ENERGY>
49.4385

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.261

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18190188884124463808
10967382 1 18336544894066994464
10980938 120 18263366905959126089
11582403 64 12097314356573362379
11640471 11 17988088777057214929
12173636 292 18202559584080263687
12403260 363 18193264411631819272
12491281 212 18411139147076398544
12553582 1 17832418705390028658
13140716 1 18335979775297884234
13583140 156 15720219743024799524
14178342 30 18340752793569913458
14790565 3 18262533558594455468
15279307 12 18413671296759481527
15309172 13 18260546770450664828
15442244 35 18339921502739352066
15775835 57 18335419084143520719
16945 1 18191292793572020662
17844478 74 17241618229800133877
18186145 218 18409728491349495124
18219364 16 18113614573518481197
200 152 18198050581315697087
20510252 161 18051129495141751745
20645476 183 18202003179757156565
21501502 16 18335975432653274894
21524375 3 18115020930695394786
22094290 62 18267305331045789745
2334 1 18335416928254658106
23598291 2 18199457797053520663
238 59 17682634593952565750
25 1 18260829276362029242
2748010 2 18261959668931303018
350125 39 18191031294424750801
352729 6 17830172764053802642
474 4 18334858315943990249
63268167 104 18335974307361027474
633830 44 18341339941938890004
74978 22 18412540981563013711
7832392 63 18341897355104291056
81228 2 17178559361094042410
90525 40 18060136544252076671

> <PUBCHEM_SHAPE_MULTIPOLES>
358.23
6.19
2.91
1.11
1.93
0.85
0.12
-2.62
-0.01
-0.16
-0.45
-1.08
-0.21
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.42

> <PUBCHEM_SHAPE_VOLUME>
191.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$