126814988
  -OEChem-06192423273D

 28 29  0     0  0  0  0  0  0999 V2000
    4.6479    0.0776   -0.5142 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -1.9006   -0.0023 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    0.1971    1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677   -1.3839   -1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    0.1517    0.5924 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    0.1156   -0.6933 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    0.7325    1.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    1.1477    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467    1.6860   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    2.5924    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    2.7652   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    0.6501    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -1.0403   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -0.1403   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343   -1.8717    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402   -0.7312   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -3.0479    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987    1.0240   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    2.1014   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    3.2794    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    2.6619    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    3.7539   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    2.4696   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    0.3341    1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -1.5126    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -0.9612   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -3.6496    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855   -3.4410   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126814988

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
3
14
11
8
12
5
10
9
17
7
4
18
13
2
15
19
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.34
12 0.35
13 0.62
14 0.3
15 -0.14
16 0.86
17 -0.3
2 -0.34
24 0.37
25 0.15
27 0.15
28 0.15
3 -0.02
4 -0.57
5 -0.65
6 -0.57
7 -0.41
8 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 17 hydrophobe
1 4 acceptor
1 5 donor
3 6 7 12 cation
4 8 9 10 11 rings
5 3 6 7 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
078F0B0C00000001

> <PUBCHEM_MMFF94_ENERGY>
23.4453

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18337955696176545143
11322862 65 18266180518082080295
12138202 97 18194114127539985309
12500047 106 18193269685619784068
12714826 92 18201443562345039574
12841375 25 18265053720411151403
14252887 29 18122905605824089811
15279307 12 17898006824211366834
15422964 175 18194394726633615171
16752209 62 18188754060437250201
16945 1 18261661589764318617
17357779 13 18269537486006052687
17539 30 18408875240324997053
18186145 218 15068923918842483206
18534176 82 18270396083832785117
19784866 135 18410013217363605331
20361792 2 18192426592361622455
20645476 183 17971469594384093533
20645477 70 17542494386069059723
20711985 344 18335127688224911817
20871998 22 18195244644910925081
20871999 31 18407759222515481532
21061003 4 17132116852977017864
21296965 67 18264766743728858735
21665056 4 18049720720235925399
22959321 105 18411423882566341492
23557571 272 18339343245559918152
23559900 14 18127123071152833266
2748010 2 18129359622814571040
31174 14 17702940490748204560
53777708 50 18335148553323741772
57003041 14 18272094915265363569
58051976 100 18337395929057361766
6049 1 18201710765309268136
7364860 26 17546167867080068201
74978 22 18266170643820826576
7615 1 17385991833363250912
81228 2 18337655478421601265
88987 49 18116693158842332320
9709674 26 18199469853126960494

> <PUBCHEM_SHAPE_MULTIPOLES>
308.62
6.79
3.07
1.1
6.11
0.26
0.06
-5.5
-0.54
-4.04
-0.21
0.05
0.28
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.998

> <PUBCHEM_SHAPE_VOLUME>
177.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
