3902
 OpenBabel05082101303D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -0.0141    2.1751   -0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    3.0001   -0.3996 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    3.8945    1.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344   -2.6753    0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092   -2.4691    0.4420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    0.7981   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    0.0449   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    0.0654   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    0.6228   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -0.1441   -1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -1.2379    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831   -0.3434    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088    2.6614    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -0.0821   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -0.8078   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -1.9428    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883   -1.0069    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -1.3649    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -1.2391    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    4.0560    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -2.0875    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -1.9176    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    1.0196   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    1.5802   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    0.1876   -2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -1.7753    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -0.1605    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    2.1847    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553    0.3742   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -0.9810   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -2.9466    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -1.3344    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    4.9717    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 20  2  0  0  0  0
  3 13  2  0  0  0  0
  3 20  1  0  0  0  0
  4 21  3  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  2  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3902

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 0.31
10 -0.15
11 -0.15
12 -0.15
13 0.04
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.07
19 0.07
2 -0.71
20 0.37
21 0.48
22 0.48
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.56
5 -0.56
6 0.54
7 -0.14
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
3 1 3 13 cation
3 2 3 20 cation
5 1 2 3 13 20 rings
6 7 9 11 14 16 18 rings
6 8 10 12 15 17 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
00000F3E00000007

>  <PUBCHEM_MMFF94_ENERGY>
65.0234

>  <PUBCHEM_FEATURE_SELFOVERLAP>
38.332

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410855473229737811
1100329 8 18268149764714380905
11578080 2 17605529172260456108
12363563 72 18412548712409350495
12403259 226 18335415829196626807
12516196 113 18411701019188635994
12553582 1 18340497706935572687
12707595 3 18411138082188467799
12788726 201 18337408049587173654
13052359 8 18049162172682537525
13134695 92 18339923839196280229
13140716 1 18341614785148790553
13533116 47 18120941861531451947
13540713 4 18117260645056450917
13631057 29 18261391101540921514
13955234 65 17908430504244707657
14347329 18 16590246647191325117
14787075 74 18115864273599365944
14863182 85 16603518138326514447
14866123 147 18123470484444504713
15042514 8 18267028258516045869
15163728 17 9078842925685612111
16752209 62 18118111477212702957
17492 89 18266460915386724006
17804303 29 18334858346673458031
1813 80 18200888343164082567
20369508 70 18265334083039065191
20510252 161 18125716795005337176
20600515 1 17988652903562493722
20832881 197 18334860541465140875
21033648 29 16486705675294017219
21049683 271 18191033506507534108
21344244 78 17560808787843025987
22182313 1 17825646002136719151
2297311 6 18340774745701871902
23402539 116 18269826528203474838
23557571 272 18057036909689211396
23559900 14 18261101993705342284
3004659 81 17822008705381153662
3091708 16 8993096373200748001
31174 14 18193835071078034293
3286 77 18335985380441045999
3380486 145 17486740143608589872
3421961 26 18267304412054618219
4409770 3 18118116962382111101
463206 1 18334858358979066227
465052 167 18263936595413450479
497634 4 18115593617888114598
59755656 520 17689710857784948260
6442390 28 17264432945563324569
7226269 152 18194956345020704349
7364860 26 18053386779787033333
77188 2 18411138064739891224
7970288 3 18409448102594517027
81228 2 18127702521347355660
8863177 126 17825683411171012011
9709674 26 18048033270994442603
9841814 1 18269570496892678167

>  <PUBCHEM_SHAPE_MULTIPOLES>
427.84
9.53
4.21
1.06
0.06
5.35
0.15
-13.38
-1.06
0.94
-1.37
-0.59
0.07
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
943.416

>  <PUBCHEM_SHAPE_VOLUME>
226.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
