122143970
  -OEChem-06192423263D

 33 34  0     0  0  0  0  0  0999 V2000
    3.5995    0.8493   -1.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    0.1669    0.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -0.4986    0.5728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    0.9228   -1.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -1.3527   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -1.2543   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -1.5354   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -1.7034    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -1.0932   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -1.6305   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -1.7947    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -1.1845   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    0.8036    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    2.0638    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191    2.0804   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    0.6535   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    1.6640    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    2.8430    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -1.6846   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -1.7698    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -1.9060    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -0.8224   -2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -2.5344    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -1.7101   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   -2.0679    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -0.9786   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015    0.3212    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.5654    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    2.8545    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502    2.8879   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    1.4345    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471    3.5750    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    3.1120   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122143970

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.44
11 -0.15
12 -0.15
13 -0.3
14 -0.15
15 0.14
16 0.62
17 -0.14
18 -0.3
2 0.31
21 0.15
22 0.15
25 0.15
26 0.15
27 0.15
28 0.37
29 0.15
3 -0.73
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.71
5 -0.14
6 0.4
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 3 donor
1 4 acceptor
5 2 4 13 14 15 rings
6 5 7 8 9 11 12 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>
2

> <PUBCHEM_CONFORMER_ID>
0747C4E200000001

> <PUBCHEM_MMFF94_ENERGY>
30.9296

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18131355236730032688
10968037 57 9006790803414575897
11769659 78 8934995971270871503
11796584 16 9655578474486409405
12173636 292 18339077210858956102
122479 349 18408605868059905834
12596602 18 15068636992972421628
12633257 1 16733259175032671884
12670546 177 14261047896898635082
12824470 246 7925910404508620239
12892183 10 17967255316496447523
13103583 49 13551469215996358893
13544653 18 8214138560088139759
13590594 115 17907582424408241378
14123255 352 18410007758212160860
14178342 30 17531255014399757690
1420 369 8430310247064598729
14251710 61 8935003680789532056
14251757 17 17775004643270103240
14251764 30 12757971449225383968
14251764 38 18196089945566778617
14848178 5 8574430885385517888
14848178 96 18411978044473668160
15163728 17 17846234257691273372
15209294 21 18113334215032859303
15239154 128 18412545405242068018
15239191 94 7997964682799977891
15342816 4 12319452143728099374
17834072 32 18341896268694063913
18186145 218 18261396589712566862
193927 3 8935001494635529544
20281475 54 8790888505561999106
21401589 2 18337112370604956945
21475661 188 18334289842768309620
21503847 285 18264772069251234294
22182937 141 18337112379236848745
23379529 103 10231745725625716428
23503958 8 8286198357829575071
235170 7 16415483774116931452
23559900 14 18198908011449635638
27216 239 18261117331777198889
2838139 119 18272646844612518184
3472631 163 18127407844516851221
4259306 186 9295282829047754817
474 4 18187367635818649958
5104073 3 18260266339019476906
633830 44 18340483370255909727
76465 3 10665233661196427475
999808 66 13985478346624835792

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
10.38
2.89
1.23
2.39
1.39
-0.09
10.4
0.89
0.97
0.35
-0.26
-0.12
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.944

> <PUBCHEM_SHAPE_VOLUME>
196.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
