4197130
  -OEChem-06201309343D

 40 41  0     0  0  0  0  0  0999 V2000
   -6.4510    0.6850    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100    0.6220    0.0761 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -0.8803    0.1686 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -1.7415    0.2238 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    0.6299    0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -0.4283    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001    0.1721    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611    1.3541   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8520    0.0501    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -0.6570    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281   -0.2202    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    0.0122    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -1.4877    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    0.8108    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -0.9495   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769    1.2013    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084    0.4643    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871   -0.7238   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532    1.4268    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2675   -0.3403   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -0.9479    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301   -1.1854   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382    0.6931   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    0.8882    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -1.8453    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    2.0243   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2934    0.6901   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2213    2.0166   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    0.8405    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666   -0.6517   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9740   -0.4785    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -2.3811    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    1.8512   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440   -1.8776   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492    1.9671    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937   -1.5104   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    2.3520    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0456   -0.4931   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3056    0.0019   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2015   -1.2696    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4197130

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
8
13
7
11
14
6
3
12
2
9
10
1
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.72
13 0.16
14 0.16
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.81
20 0.28
25 0.4
3 -0.87
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.62
5 -0.62
6 0.27
7 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 3 donor
1 4 acceptor
4 3 4 5 10 cation
6 12 15 16 17 18 19 rings
6 4 5 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00400B0A00000004

> <PUBCHEM_MMFF94_ENERGY>
71.0053

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14923945682974435532
10066227 49 16916515740370829134
106641 1 17385449838776501041
10968037 39 18342455942125112255
11315181 36 17989489636854915345
11524674 6 14549015503136161413
12091667 2 18272933834131837299
12236239 1 18411980226707067747
13288520 33 17775282781763579805
13533116 47 16443334344510290976
13685833 64 10519985971870055044
14123256 10 18343863320486039748
14251764 18 18409165510766865227
14251764 46 18410573985156732394
15048467 5 18334858316286693092
15183329 4 18059861658140072808
15348495 7 14346371142229345068
15716309 27 8646769993455386008
17834076 25 18410573985156725898
18335252 98 18341899606400929263
18681886 176 18201992270413682971
200 152 18272364253561040899
20281389 69 18186235130885401108
21150785 3 17060337435528649124
21267235 1 18201438117091392699
21315763 28 18411136918484334880
22224240 67 15719391750011353394
2297311 6 16845575309970022025
23035841 295 17418374688072909735
23402539 116 18201433696636316838
23521765 1 18341892991322423298
23559900 14 17988071296286950225
246663 6 14836402558412060479
335352 9 18411135865673905324
33684 2 18410853256809951947
34797466 226 16630528457859675624
3545911 37 18272930518664861739
397830 11 15214166209078959956
4073 2 18113904905208652858
4325135 7 18412262835470709804
4340502 62 15864069867193619674
4463277 17 18410011031071971532
5486654 2 18342458149047485218
59755656 520 18040430018638148090
8209 1 18410854360621815276

> <PUBCHEM_SHAPE_MULTIPOLES>
385.8
20.15
1.37
0.76
17.26
0.06
0.09
-4.26
2.78
-0.2
-0.03
0.17
-0.11
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.677

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$