92196
  -OEChem-05122420303D

 25 26  0     1  0  0  0  0  0999 V2000
    1.3213   -0.9326    0.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    0.4511   -0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -1.6409    0.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    0.2932    0.5490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3175    1.0542   -0.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8652    0.0457    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    2.5443   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275   -0.6659    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269    0.9759    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -1.1147   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768    0.7467    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -1.3439   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -0.4131   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    0.7808    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    0.9042   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    3.0386   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    3.0125   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    2.7378    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    1.8831    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -1.8511   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229    1.4714    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -2.2457   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6192   -0.5912   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955   -1.5591   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407   -2.4777    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  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 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92196

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
19 0.15
2 -0.7
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
3 -0.85
4 0.42
5 0.25
6 -0.14
8 0.65
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 donor
3 2 3 8 cation
5 1 2 4 5 8 rings
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0001682400000001

> <PUBCHEM_MMFF94_ENERGY>
29.4365

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18200614530778111540
11769659 78 18343013406719838663
12202030 40 15122685754741300509
12932764 1 18340215175523533489
14144814 61 18412546509169975907
14325111 11 18412546522250082545
14993402 34 18411421678583389567
15442244 35 18339925917870923208
15775835 57 18335711562948016309
16945 1 18408888472533588785
18186145 218 17603856828359812711
18511873 20 18341333297260161089
18619055 16 18341889757660546397
19422 9 18411704317965904571
20559304 39 18413109489072188664
20645476 183 18341337806944511647
207724 885 18409732820254490731
21501502 16 18271528705695469381
2255824 54 18334015033849484358
23463225 33 18340487751122447478
23552423 10 18267301109166660725
23559900 14 17632577107370155610
23598291 2 18340496603055092077
2748010 2 16179312306060461155
63268167 104 18333453157247789240
6992083 37 18197793106310378721
7364860 26 18271241741687471904
74978 22 18409729599124074663
77492 1 18413112761953254329
8030462 33 18338804532027306837
93112 12 18410292549156519999
9939556 21 18341051899540198693

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
5.61
1.87
0.81
0.89
0.66
0.01
-1.4
0.27
-1.01
0.16
0.07
0.02
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.194

> <PUBCHEM_SHAPE_VOLUME>
141.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$