3696
 OpenBabel05082101303D

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.3468    0.3608   -0.5924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    1.6159    0.4968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    1.6225   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    0.3298   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -0.7207   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -1.7047    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -1.4288    1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -0.6240    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -1.6068    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    2.5718    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115    2.0050    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    1.2738   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -0.9342   -1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -0.6152    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -2.6620    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    1.2784   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -1.9851   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    0.3267    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342   -2.8496   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    2.7798   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421    0.9667    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    2.1199   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    1.4858   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -2.6487    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -1.8431    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -0.4399    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -2.1428    2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023    3.5244   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    2.8248    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    2.7651    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    1.1602    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    2.0385   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -0.3177   -2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -1.3573    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -3.3473    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    2.0196   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -2.1314   -2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    0.3129    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   -3.6697   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    3.1700   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    3.5894    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    2.4973   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    0.6245    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    1.6364    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    0.0764    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3696

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
9
4
2
5
8
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
11 0.27
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 0.27
21 0.27
3 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.1
5 0.1
6 0.14
7 0.14
8 -0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
00000E7000000006

>  <PUBCHEM_MMFF94_ENERGY>
85.8785

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18340206396351807303
1100329 8 18339929306642863593
11315181 36 18115301328405440812
11578080 2 17059489789235993360
12788726 201 18341886433340333799
13140716 1 18259702307351195680
13538477 17 18411698777321046636
13583140 156 17676490514693040781
14251757 17 12390653162162334369
14617773 55 18337100250423414290
14787075 74 18335149716890906553
15534591 1 18411702075544576690
15906896 17 18413673500083050751
16752209 62 18272354400062409175
16945 1 18341338811723920972
19591789 44 17616533952515175078
20261772 1 18337402577281783057
21041028 32 18051137187739492967
21524375 3 18196938772895943488
22112679 90 18412255164221229950
22620623 9 17846221093637545406
23419403 2 17693335191512315628
23557571 272 18060413655852990778
23558518 356 18191873537738999284
23559900 14 17989211404926679172
23566358 27 18261963947019800014
25147074 1 18186517709984782666
2748010 2 17179661681799111278
394222 165 16808099507998310083
427121 178 17558851511042706849
5845 1 13001595776018079005
6438718 38 18202010961937450527
6786 2 17125686780081311888
7471813 234 17769083889308413927
81228 2 18340758329708722564

>  <PUBCHEM_SHAPE_MULTIPOLES>
422.21
6.44
3.35
1.54
4.9
0.14
-0.03
2.02
0.29
-3.56
0.04
-0.67
-0.44
-1.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
896.161

>  <PUBCHEM_SHAPE_VOLUME>
232.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
