2812
 OpenBabel05082101303D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -1.0434   -1.8877    1.9356 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    0.5876   -1.6561 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    1.9344   -3.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    0.1150   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -1.2706   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    0.0975    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    1.0470    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -2.1359    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -1.4035   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    1.2256    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    1.2184    1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -1.0469   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    1.5508    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -0.2374   -2.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    1.8540   -1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    0.6341   -3.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -3.3273    0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -2.5949   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829    1.2093    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    2.0275    2.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391   -1.0632    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    2.3599    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128   -3.5568    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409    0.0649    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    2.5982    2.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.6821   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    2.1635    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    0.7653    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812   -1.9071   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883    1.3704   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -1.3112   -2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    2.7144   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    0.3924   -4.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -4.0868    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446   -2.7697   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    2.0935    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    2.2049    3.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -1.9445   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    2.7966    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -4.4832    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019    0.0557    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870    3.2243    2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  1  0  0  0  0
 11 20  1  0  0  0  0
 11 28  1  0  0  0  0
 12 21  2  0  0  0  0
 12 29  1  0  0  0  0
 13 22  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 19 36  1  0  0  0  0
 20 25  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2812

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.3
15 0.04
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 0.05
20 -0.15
21 -0.15
22 -0.15
23 -0.15
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
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.69
40 0.15
41 0.15
42 0.15
5 -0.14
6 -0.14
7 -0.14
8 0.18
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
3 2 3 15 cation
5 2 3 14 15 16 rings
6 5 8 9 17 18 23 rings
6 6 10 12 19 21 24 rings
6 7 11 13 20 22 25 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
00000AFC00000002

>  <PUBCHEM_MMFF94_ENERGY>
154.5695

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17842005673842849420
10863032 1 18058729237998192675
11578080 2 18044366128489253124
11582403 64 17273697769724719424
12082328 90 16902704027644298704
12788726 201 16685114480971140984
13149001 5 17252825435567644525
133893 2 17623237859455701546
13911987 19 15654440222579172446
14787075 74 18341343205971603294
14817 1 9937955999708565636
14863182 85 18120376720712348675
15238133 3 17261923907890338153
16945 1 18192715540254322091
17980427 23 17463679146025910701
17980427 26 18130209558393309564
20600515 1 17197711311556142217
20602899 9 17116006920645362544
20691752 17 17603578595840954395
20905425 154 17917440786911933961
21330990 113 18260831497108145108
21524375 3 17201636885942569497
22149856 69 18262254253372275737
229495 10 18192423074598693958
23419403 2 18047166597600317820
23559900 14 17968394372763603395
25222932 49 17484506091491563071
35225 105 17328820750101296162
394222 165 17346599724331359675
404807 78 16316613674762515343
484985 159 17191190529673584232
497634 4 17473000402059677358
5845 1 8958954836635733746
5895379 119 16341475492386265025
68419 9 16340281611114360212
7364860 26 18201719535468774371

>  <PUBCHEM_SHAPE_MULTIPOLES>
506.4
4.36
3.71
3.15
4.62
1.79
-3.39
-0.54
1.94
-3.71
1.98
-0.65
-1.54
0.86

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1142.22

>  <PUBCHEM_SHAPE_VOLUME>
264.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
