121582232
  -OEChem-06192423263D

 31 32  0     0  0  0  0  0  0999 V2000
    3.1029    1.6942    0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -1.1372   -0.2197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019   -0.5348    0.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -2.7028    0.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -2.0985   -1.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -3.0534   -0.9199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -0.6716    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -1.5140    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -0.8852    1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    0.0390   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    0.7054    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506    0.5546   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    1.8875    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    1.7367   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426    2.4031    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    0.7398    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    0.8398   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443    1.9974   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -0.9195    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    0.3956    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -0.2851    2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -1.9357    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -1.2632   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    0.3051    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.0626   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    2.3938    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042    2.1390   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    3.3205    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.0372   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    2.0624   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    2.8970   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582232

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
41
43
34
8
15
12
29
26
5
2
39
40
6
42
18
23
22
32
10
38
4
13
30
24
27
25
9
28
21
36
11
17
33
37
20
3
31
19
7
14
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.02
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.62
17 -0.14
18 -0.3
2 0.59
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
31 0.15
4 -0.34
5 -0.42
7 0.18
8 0.01
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 3 donor
3 2 4 8 cation
5 2 4 5 6 8 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
6

> <PUBCHEM_CONFORMER_ID>
073F329800000001

> <PUBCHEM_MMFF94_ENERGY>
41.6479

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11137873 295 14548745009952917068
11221954 11 17245813862992740565
11640471 11 18187915201425959832
12173636 292 18341886420138576663
12633257 1 13479136812976841588
12788726 201 18191577768984715579
13134695 92 17395007652111335691
13583140 156 17315350324497511227
13828863 39 14925665366067412124
14123250 116 18190183571213365468
14251764 38 17318156235133012453
15342168 16 18265055730698952381
15475509 35 10949754350089978053
15534591 1 18260835937840611146
17134986 127 18268706125886445130
17357990 137 18263629698165923954
18186145 218 17989490714469745984
20645476 183 18338784637696996643
20671657 1 18269545040500422818
20671657 53 13183015211659896256
21475661 188 16663720334242763285
21524375 3 18336257951359786275
21756936 100 17459769179867687516
21864079 5 17676774287762059172
22907989 373 18199467842986924303
23419403 2 17400138097994300778
23557571 272 17770770514359462848
26353 1 17051306261561020143
2637199 183 18338811013238503464
2748010 2 17409891011457363083
474 4 18122620561850706161
5262128 65 15769190817998646089

> <PUBCHEM_SHAPE_MULTIPOLES>
339.66
7.26
3.07
1.61
4.71
1.26
-0.09
-7.35
1.86
-0.4
0.88
0.28
-0.15
-1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.872

> <PUBCHEM_SHAPE_VOLUME>
190.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
