667169
  -OEChem-04252405273D

 29 30  0     0  0  0  0  0  0999 V2000
    2.8050   -0.2073    0.7361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    0.2187   -0.1717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -0.3497   -0.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734    1.6497    0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    0.1986   -0.1168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    1.4212    0.3309 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    0.5299   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    1.1270    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    0.5759   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    0.5485   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779   -0.6331    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -1.6959   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -0.1598   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -0.5021    2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -2.7216    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    1.4259    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    2.0468   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.7117   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363    1.0828   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -1.8882   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -1.7615   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -1.2332    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178   -0.3269   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044   -1.2004    2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    0.4311    2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -0.9582    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -2.5529    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -3.7318   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950   -2.6736    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
667169

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
50
52
22
41
29
4
32
45
49
19
25
36
54
30
40
28
51
53
18
35
23
43
34
33
21
16
42
48
38
7
20
11
10
27
3
8
26
24
39
6
47
17
44
5
13
55
9
14
15
2
46
31
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.05
10 0.27
11 -0.3
12 0.26
13 -0.15
14 0.26
18 0.4
19 0.15
2 -0.85
22 0.15
23 0.15
3 0.31
4 -0.34
5 -0.42
7 -0.33
8 0.55
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 donor
4 2 3 4 10 cation
5 1 7 9 11 13 rings
5 3 4 5 6 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000A2E2100000001

> <PUBCHEM_MMFF94_ENERGY>
13.2301

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17203609272310740884
10616163 171 18411423937858162726
10751810 167 18409175423667390022
12346177 29 18202270412464071631
124424 183 16916785141582280032
12500047 106 18201153252409611004
12932764 1 17967524679628297500
13296908 3 17632574980759963780
14144814 61 18408321068678157873
14965852 173 18411702118557507749
15279307 12 18187645777858943947
15375358 24 17418088798027989980
15653759 3 17632576054480682344
15669948 3 18408884057507636079
16752209 62 18338784633844770473
18186145 218 16298391270911682184
18522851 12 18113336405576885250
18915474 69 18260268581461773286
19049666 15 16987728882996410332
19107657 162 18059858402048629230
19422 9 18260833730280090678
20279233 1 17060338522070914204
20645476 183 18041000639740178767
20645477 70 15864341411831259074
20681677 155 18411424981687585720
20715346 28 17275098461813174752
21618674 57 17131559318877259979
21634736 98 18117000098848627630
21639500 275 16371009650134084500
22485316 2 18413107251900564772
2255824 54 17822296824962051508
23402539 116 18131344186269933389
23402655 69 17530964657588330156
23559900 14 18131069316841906932
23598291 2 18041287659065988589
53748568 43 18040436585642506858
603831 33 17821444656015870196
6049 1 17489307541855584816
74978 22 18409728495148888877
77492 1 18040995133338793728
81228 2 17201940140672194616
8809292 202 18343868831034627535

> <PUBCHEM_SHAPE_MULTIPOLES>
278.81
7.96
1.82
1.25
0.89
0.99
-0.38
0.85
0.89
-2.35
-0.11
1.31
0.22
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.35

> <PUBCHEM_SHAPE_VOLUME>
161.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$