2995
  -OEChem-04242408393D

 42 44  0     0  0  0  0  0  0999 V2000
    0.0744   -0.0868   -0.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434   -0.7767    0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    1.2641    1.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    0.4527    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267    1.3285   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -1.0424   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.5867   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    2.0190    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390   -0.8048    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -1.3524    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    2.0933   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -2.3103   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    3.4234    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -1.7986    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -1.8660    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    3.4871   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -3.2847   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    4.1532   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -3.0261   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066   -1.2859    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    0.6340    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    1.9693    2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    1.0731    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171    0.1613    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.1644   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    0.2360   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -2.2172    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -0.7088    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    1.6100   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253   -2.5844   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -2.5444   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -2.4481    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    3.9581    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -1.6128    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    4.0477   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -4.2364   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435    5.2370   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -3.7705   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548   -0.1297    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772   -1.8090    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -0.4509    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -1.9627   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  2 39  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2995

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
25
18
1
6
15
9
4
16
10
29
21
19
7
14
22
8
12
17
26
28
23
3
5
24
13
27
20
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.27
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.9
20 0.27
29 0.15
3 0.14
30 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.36
4 0.14
5 0.1
6 0.1
7 0.37
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000BB300000002

> <PUBCHEM_MMFF94_ENERGY>
75.0065

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.461

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17191540826715738832
10871710 139 18334867078178232470
1100329 8 18338523070273686507
11045515 52 18187919616589199230
11101153 10 18334575789966349412
11265709 11 18409730685619146187
11578080 2 18042386088399273796
11582403 64 16015206299811121860
13004483 165 18263911185705906411
13140716 1 18340499919112554297
14910302 57 18058460807512861334
15042514 8 18339083696222357211
16945 1 18054244136916252697
17980427 23 17846500374365911375
1813 80 18117541024167537738
20600515 1 18272660047083107647
21120745 212 18339372928484588684
21202864 24 18198065781115007402
21650355 55 18411979152532909002
22112679 90 18338252525771855638
23419403 2 17842239775203288497
23559900 14 17979056499731655267
25147074 1 17842005682802224487
2748010 2 17184782103165278809
43471831 8 17186999242276478059
4409770 3 18190448364288892980
59554788 191 18411703205922880831
6992083 37 18340218422350004459
7364860 26 17907012133686044799
7471813 234 17914322735323686039
81228 2 18340205185155497822
90316 7 18409449146265307898
9925002 15 18339092552618689724
9981440 41 17401472759424365824

> <PUBCHEM_SHAPE_MULTIPOLES>
401.63
6
5.28
1.21
9.46
4.31
0.05
-7.61
1.58
-1.06
-1.32
-0.22
0.5
-1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.857

> <PUBCHEM_SHAPE_VOLUME>
219.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$