132123
  -OEChem-04262414193D

 37 39  0     0  0  0  0  0  0999 V2000
    0.4050    3.0812    1.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -3.7347   -0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313   -1.5294   -0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7050   -0.3509    0.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    0.6509   -0.2246 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424   -0.2155    1.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -1.2603   -1.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    1.6482   -0.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -2.5561    1.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    2.0384    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    2.9512   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -0.3031    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -1.4626   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    0.0206   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    2.5849    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -2.6862    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    1.0791   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -1.3970    2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    1.4769    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515    0.1350   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -0.0367   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    0.9151    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157   -0.4268   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238   -0.6220    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    2.1041    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656    2.3533   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    3.9913   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    2.9113   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    0.5453   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    0.6374    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885    1.3210   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012   -1.2859    2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    2.2098    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -0.1765   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328    1.2324    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -1.1645   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1222   -1.9177   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 37  1  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 30  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132123

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.26
11 0.06
12 -0.07
13 0.14
14 0.04
15 0.57
16 0.87
17 0.12
18 0.44
19 -0.15
2 -0.57
20 -0.15
21 0.09
22 -0.15
23 -0.15
24 0.63
29 0.15
3 -0.65
30 0.4
31 0.37
32 0.06
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.57
5 0.05
6 -0.53
7 -0.57
8 -0.55
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 8 donor
1 9 donor
3 3 4 24 anion
3 5 7 14 cation
5 5 7 12 13 14 rings
6 17 19 20 21 22 23 rings
6 6 9 12 13 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0002041B00000001

> <PUBCHEM_MMFF94_ENERGY>
63.469

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.108

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17750221531105597157
11961588 58 17314809588310117348
12107183 9 17982461391211349025
12553582 1 18340195319805204927
12596599 1 18272378516271867761
12778500 126 17702967850238350649
13464513 79 18413106169468553406
13533116 47 18270679883378248279
13617811 41 15864064408912938191
13726171 33 15697460899705518800
15324115 91 16298381327972780395
15635459 17 18259705601200844771
15664445 248 17313106362582754533
17492 54 17749970950129086172
17818456 19 18058458599841843697
20291156 8 18269556048411736701
20645477 70 18335410322890382261
21197605 99 17758125082811236139
21421861 104 18410294696730248073
21731516 1 18123182407886898908
2255824 54 18335700610575968996
22749437 52 9150870785738465053
23559900 14 17631465479449708189
238 59 18187370947322792472
2818148 4 17908157485779111950
3323516 105 18187366540839359777
57527585 21 15578419954200090222
59682541 52 18047999031905043543
6669772 16 18114738365398137584

> <PUBCHEM_SHAPE_MULTIPOLES>
445.53
8.6
3.48
1.45
12.69
0.38
0.22
2.44
-1.18
-3.45
0.45
-0.26
0.42
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
976.183

> <PUBCHEM_SHAPE_VOLUME>
239.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$