28425
  -OEChem-04252411463D

 38 41  0     0  0  0  0  0  0999 V2000
   -2.1574    2.4045   -0.3191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.8788   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -1.4151   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    0.8258   -1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -0.5249   -2.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637   -0.3589    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    0.6361    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176   -1.5828   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -0.5964   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384    2.2152    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -0.3778    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    1.4702    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -2.8008   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -0.9827   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -1.6045    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    1.0799    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.8053    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252   -0.1355    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    3.6741    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655   -2.3739   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    1.6533   -2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    0.9100   -2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -1.0355   -2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.3251   -2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    3.0367   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    2.2484    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524    0.5218    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    2.4152    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -3.7343   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -1.9244   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    2.4128   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.6286    1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447    1.7263    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -3.7478    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458   -0.4201    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536    3.7681   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    4.5279   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    3.7114    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  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  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28425

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.9
10 0.27
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.27
2 0.29
27 0.15
28 0.15
29 0.15
3 0.29
30 0.15
31 0.36
32 0.15
33 0.15
34 0.15
35 0.15
6 -0.14
7 -0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 6 8 11 13 15 17 rings
6 7 9 12 14 16 18 rings
8 2 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00006F0900000001

> <PUBCHEM_MMFF94_ENERGY>
74.7369

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18193833747790205194
10948715 1 18127117576860909516
11578080 2 17170094078984589861
12011746 2 18342462551341413094
12251169 10 18057048119111002474
12423570 1 13845268588562211894
12633257 1 18201170879023933898
12716301 132 18192734274748530450
13132413 78 17764034957488141577
13134695 92 17904753733013976063
13140716 1 18265055923428850203
13464514 151 17552078394308199432
13965767 371 17983050849323133027
14223421 5 18340766048202712712
14787075 74 18200862973346685513
14790565 3 17111290174518692689
14817 1 13455024333758286822
14955137 171 17254854477219280592
15295992 7 18058151852902484352
15852999 172 17680998387939237285
15906896 17 18270663316676499124
16945 1 18411421751819464022
17980427 23 17413881160750561883
17980427 26 17546429095027395917
1813 80 17386284427936515638
19049666 15 18269841917366987362
19930374 2 18342463659596034107
20361792 2 16661476484239312802
20388701 513 18410584997648259587
20511035 2 18272081652780990716
20559304 39 17615987924537675835
21421861 104 16896258693995884267
21524375 3 17912625931015255868
23388829 49 17121976297626029943
23402539 116 18342729763444033047
23419403 2 17034400153829518789
23493267 7 18338796702808257224
25 1 17911790276508400292
25222932 49 15585489994825529569
2748010 2 18198075685024748718
298252 57 16986000437785334620
427121 178 17903086533936340017
4340502 62 18049722911086659777
598444 67 18341621352132420646
81228 2 18186514414795411221
84936 182 17330834617428123545
90316 7 18266180711107649995
9981440 41 17267166611096024208

> <PUBCHEM_SHAPE_MULTIPOLES>
386.03
4.69
3.41
1.5
2.9
1.96
-0.76
0.06
2.49
-3.87
0.34
0.14
-0.18
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
863.128

> <PUBCHEM_SHAPE_VOLUME>
200.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$