56846669
  -OEChem-04262400503D

 47 50  0     1  0  0  0  0  0999 V2000
    1.1880   -2.0398   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    2.3511    0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    3.4630    0.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    3.0870    0.4848 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -0.1305    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    0.0768   -0.7944 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8616    0.1363   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754    1.2477    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -0.9708   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    1.2007   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    1.3282   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006   -1.0411   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -0.8309    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766    0.0465    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -1.1490   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    2.4192    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    0.1192   -2.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    1.8375   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -1.2827    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -2.1243   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    1.2484   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -2.3919    1.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -3.2335   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -3.3672    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    1.8306   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    1.8072    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -1.9942   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.5589   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -1.8112    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -0.9912    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -0.2366    2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -0.9208    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    0.6612    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980    0.5353   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497    1.0145   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699    0.1479   -2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725   -0.7412   -2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    4.3050    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022    3.7056    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -0.5359    1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -2.0654   -1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678    1.9077   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    0.2731   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915    1.1167    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -2.4962    3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -3.9933   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899   -4.2309    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 10  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  2  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846669

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.03
11 -0.12
12 0.49
15 -0.14
16 0.49
18 -0.04
19 -0.15
2 -0.62
20 -0.15
21 0.14
22 -0.15
23 -0.15
24 -0.15
3 -0.45
38 0.4
39 0.4
4 -0.5
40 0.15
41 0.15
45 0.15
46 0.15
47 0.15
6 0.42
7 -0.12
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 3 donor
1 4 donor
3 2 3 16 cation
3 5 13 14 hydrophobe
5 3 4 11 16 18 rings
6 15 19 20 22 23 24 rings
6 2 6 7 10 11 16 rings
6 5 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
34

> <PUBCHEM_CONFORMER_ID>
0363694D00000002

> <PUBCHEM_MMFF94_ENERGY>
87.3305

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.514

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 11154799751927963230
10906281 52 18271537428552982373
1100329 8 18409727387543289745
12035758 1 18339938077508583027
12293681 4 18412538847502259927
12553582 1 17979927325566727950
12633257 1 18339940301826973003
12788726 201 18409160026331161195
12824470 246 17676756690953817954
13134695 92 17760368086410163743
13140716 1 18269557293883992768
13965767 371 17410805826353029075
14178342 30 18336255770107243554
14223421 5 18268711786991094368
14787075 74 18340477898926380645
14844126 61 18339066173177887050
16945 1 18271810073050344405
19591789 44 17834396722169908798
20567600 347 17901959539007801481
20691752 17 17977114465448276540
22182313 1 17988660575133681694
23184049 29 18263648527038642778
2334 1 18053943128106883836
23419403 2 17613686608035122279
23493267 7 18338241462384415954
23557571 272 18411420639665722282
23558518 356 18268436728532000325
23559900 14 17243276491098481654
2748010 2 18127685148215238540
3380486 145 18270697462030914803
3383291 50 17977387135811297394
35225 105 18113898208816048443
352729 6 18341898488923163252
43471831 8 17832987148600781633
57527295 17 17829856044475546487
58807428 26 17907860604475460929
6443956 14 17902796597916267075
7364860 26 16970552110636707629
81228 2 18335151890117750295
9709674 26 18272090457484799780
9981440 41 17986653918994464826

> <PUBCHEM_SHAPE_MULTIPOLES>
473.1
6.23
3.93
1.54
6.49
0.59
-0.16
-1.23
0.92
-4.43
1.27
-0.2
-0.79
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1044.176

> <PUBCHEM_SHAPE_VOLUME>
254.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$