96638
  -OEChem-06201300523D

 36 36  0     0  0  0  0  0  0999 V2000
    2.2415    0.8621   -0.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048   -0.9493    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672   -0.4896    0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761    0.2817   -0.6091 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -0.8645    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -0.5260   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -0.7783    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906   -0.4060    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    1.7663    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145   -0.6703   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    0.8657    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111   -1.3397   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    3.1840   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813   -1.1471    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    1.1588    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436   -0.9479   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -0.3849    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -1.9447    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117   -1.0951   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    0.5056   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.2392    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -1.8459    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    1.5913    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    1.6576    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959    0.4045   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -1.1911   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    1.6144    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -2.3417   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    3.9087    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    3.3461   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    3.3750   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -0.9530   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163   -0.6430    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -2.2208    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7795    2.1395    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547   -1.6358   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  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
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96638

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 0.28
11 -0.15
12 -0.15
15 0.16
16 0.16
2 -0.56
20 0.36
27 0.15
28 0.15
3 -0.9
35 0.15
36 0.15
4 -0.62
5 0.27
6 0.56
7 0.41
8 -0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 acceptor
6 4 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001797E00000002

> <PUBCHEM_MMFF94_ENERGY>
29.2356

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.478

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17530962479812875673
12507557 5 18412827984093991145
12616971 3 18130513015344677675
12916754 54 18340491174654318747
14123238 8 12175618473394088398
15048467 5 17168154451191203470
17492 89 18194119848442165815
17802600 8 18335419054105363509
17834072 33 18271807947352437830
18006028 8 18409166572715946678
18186145 218 17894624881437618571
18222031 100 18201728323736733254
192875 21 18272656744337971616
19489759 90 17988641861249191443
200 152 18060418006259430475
20279233 1 14908183053543993591
20681677 76 18190186878184871475
21673915 165 9439395826901825153
21709351 56 18341324544016780375
22224240 67 9222936055204619926
23402539 116 18343299232587987030
23402655 69 18335701581543928655
23532345 12 18131636681536230104
23557571 272 16630531669920038225
23559900 14 18341887523897686139
351380 180 18411135848562698549
4214541 1 18412545409969649407
474229 33 10519693480687371372
58051976 100 18410854378166233719
59027123 10 18342173397290081903
67856867 119 18200588228245773512
9709674 26 18191588759952913523
9971528 1 18412823586648905672
9981440 41 17618216656287866648

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
12.21
2.13
0.86
2.19
2.19
0.03
-2.63
-2.18
1.81
-0.08
-0.25
-0.08
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.543

> <PUBCHEM_SHAPE_VOLUME>
183.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$