17204
  -OEChem-04252404193D

 38 39  0     0  0  0  0  0  0999 V2000
    4.1384    0.1282   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088   -0.6302   -0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    0.4785    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196    1.2832    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122   -0.8357   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409   -0.0628   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -0.1886    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -0.1258   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585    2.5113   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771   -2.0258    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -0.3776    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -0.3147   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -0.4396   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    0.2893    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    0.1632    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702    0.2261   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510   -0.0262    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523    0.0367   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426   -0.0895   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196    1.4950    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676    1.0841    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -1.1839   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696   -0.3650   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -0.1534    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -0.0190   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    2.3390   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    2.7863   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328    3.3634    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -1.7114    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -2.5657    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652   -2.7248   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396   -0.4781    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -0.3610   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392    0.2118    2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    0.3240   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886   -0.1243    2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -0.0124   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2185   -0.2369   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  2  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17204

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.84
11 -0.15
12 -0.15
13 0.18
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
24 0.15
25 0.15
3 -0.18
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.37
5 0.37
6 0.1
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
6 14 15 16 17 18 19 rings
6 6 7 8 11 12 13 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>
0000433400000001

> <PUBCHEM_MMFF94_ENERGY>
62.4461

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17023182790290617228
106641 1 15502658269246028308
10912923 1 17847061081961496619
11128504 68 18202562903773719041
11287383 113 18341334469564797203
12107183 9 15550262488358796451
12166972 35 18334581239008905780
12236239 1 18202563982295573157
12507557 5 17167863080404237845
12596602 18 18409169935158115489
12616971 3 17846774100752232356
12916748 109 18259704493120465784
13167372 99 18201726106711046257
13533116 47 18409450242004435306
13675066 3 17675926512345563598
13760787 5 18201718448651968585
13955234 65 18335415743276591498
1420 363 17967255282378977099
14251764 18 17704067391989088162
14528608 73 14779559984293172918
15183329 4 15913332394469534497
15788980 27 18343581815666097663
17844677 252 18409732824433796797
19489759 90 16370722630639509053
200 152 16805323297557844835
20281389 69 17704353256237798497
21033648 29 18114726205702605349
21033650 10 16342049574462445736
21267235 1 15936704700736230499
21641784 216 17274278204485436912
23081809 10 17632295683500418809
23402539 116 17917709067986039449
23402655 69 16056886801761307209
23522609 53 17274282641560842785
23536379 177 17775286045047434683
23557571 272 16878226355523206911
23559900 14 16732980873683456451
26918003 58 15430037669382726225
300161 21 16660634151585423305
3004659 81 17418379073893876206
34797466 226 17385736793467038070
3545911 37 16298387938243835919
4072396 5 14851874868394239184
4214541 1 15626223507794282419
5104073 3 17988637540707556578
542803 24 17703792526650404961
59755656 215 17095523950595672203
59755656 520 18343863312862086527
7495541 125 17489862769336618443
90127 26 18187082827931772601

> <PUBCHEM_SHAPE_MULTIPOLES>
376.07
15.54
1.36
1.29
8.66
0.49
0
0.67
-0.04
-3.35
-0.02
0.83
-0.04
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.179

> <PUBCHEM_SHAPE_VOLUME>
213.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$