67534
  -OEChem-04262412543D

 43 45  0     0  0  0  0  0  0999 V2000
    0.3126   -0.0065    0.8141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986    2.6967   -0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    0.8310    1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    1.3563    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509    0.2754    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -1.1747    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828    2.1925    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    0.0968   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -1.6995   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    0.7302    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -1.8784    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -0.2689   -2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778   -1.0372   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    0.3825   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -2.8739   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111    0.9989    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -3.0457    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    1.5893   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    3.5567   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595    0.8237   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -3.5452   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    0.3147    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    1.7310    2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256    0.5174    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    1.9789    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    1.6117   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    3.0395    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    0.8451    2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -1.5526    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    0.1175   -2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -1.2189   -2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    0.2653   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -3.2778   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946    1.3366    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -3.5616    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    0.8519   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    1.9652   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157    1.0845    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    3.0154   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    3.9812   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    4.4042   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    1.0327   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -4.4501   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  0  0  0  0
 15 21  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67534

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 -0.15
12 -0.18
13 -0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.27
19 0.27
2 -0.81
20 -0.15
21 -0.15
28 0.15
29 0.15
3 0.37
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
42 0.15
43 0.15
5 0.1
6 0.1
7 0.27
8 0.03
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 cation
6 5 8 10 14 16 20 rings
6 6 9 11 15 17 21 rings
7 1 5 6 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
000107CE00000002

> <PUBCHEM_MMFF94_ENERGY>
88.3262

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17115293105280578033
11833330 49 18191021412000583633
12035758 1 18128827515575074011
121448 382 18271236136802577857
12788726 201 17970356016516786115
13149001 5 18058995285231454056
13583140 156 18200864176279757928
13681431 1 17402333071142664787
14251764 3 18339086986293860961
14840074 17 16612768325472455192
15163728 17 18046923579661406492
15852999 172 18270971124350934828
16945 1 18339359772430087810
17357779 13 17773023387989019999
1813 80 17764321925628109002
18769570 83 18265898132810205779
20197701 30 18121764059055825914
20567600 347 18265892450393938545
20600515 1 17764048129973834778
21285901 2 18129951194878381271
21304253 335 16769901512494162683
21304303 282 17975935930679901869
21524375 3 18265330612256895793
22182313 1 17417539128715120320
22907989 373 18128274443677395228
23227448 37 18336543944927506792
23419403 2 17486249709803535535
238 59 17912934885092187717
2748010 2 17274280421336491180
404807 78 17896016868397863071
4409770 3 18271807964142176750
81228 2 18196115423428323171
90316 7 18124609822750388370

> <PUBCHEM_SHAPE_MULTIPOLES>
422.21
5.78
3.99
1.96
4.93
0.28
0.17
-3.6
0.26
-6.33
0.7
0.21
0.07
1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.005

> <PUBCHEM_SHAPE_VOLUME>
232.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$