2256
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.2882   -3.6340    0.0731 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.0702    0.8441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.2128   -0.7800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    0.6735    0.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -1.1467    0.4654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -1.5853   -0.3655 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    1.1919    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    2.2403   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   -0.1627   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    0.1728    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    1.5085   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -0.2554   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620    1.6719    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -1.9578    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    1.5206    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    1.9586    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    2.3680   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050    1.9629   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    3.2115   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -0.9286    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -0.0775   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -0.5105   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554    2.2942   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835    1.6410   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593   -0.5026   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855    0.8752    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    1.6584    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436    2.6295    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2256

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
39
40
28
41
35
44
6
33
26
21
14
37
30
36
11
18
23
20
29
2
22
7
13
31
25
19
9
42
27
4
15
17
3
32
43
34
46
47
16
45
24
8
12
10
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.72
11 0.37
12 0.72
14 0.8
16 0.4
2 -0.87
25 0.4
3 -0.87
4 -0.62
5 -0.62
6 -0.62
7 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 donor
3 7 8 9 hydrophobe
4 2 4 5 10 cation
4 3 4 6 12 cation
6 4 5 6 10 12 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
000008D000000027

>  <PUBCHEM_MMFF94_ENERGY>
45.3568

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337947883599216502
10465860 228 18125444103310736473
12173636 292 18338513174273027541
12644460 14 18121227480539173635
12716758 59 18269832184928584874
13380535 21 18410579444434919899
16945 1 18193830440713061259
17134986 127 18335132077238565284
1741750 31 18267866258291492048
18186145 218 18412548686803083492
201361 129 18198067984444020065
20510252 161 18125156284571961899
20645476 183 18261673770175304830
20645477 56 18267021846156675592
20653085 51 18334299807213515312
20671657 1 18198897016095350859
20711985 344 17905879632699421882
21029758 27 17546733651142679767
21524375 3 18342170068505882567
21665056 4 18337107968622498830
23419403 2 17265314951641581247
23557571 272 17619069868662732076
25 1 18339645533768160094
2748010 2 18409729594634129894
3060560 45 18336539413620127438
3071541 12 18196372520012373143
3071541 158 17760079623152176574
3071541 250 17693101764313633134
4175511 71 17477209323679324339
458136 41 18338533936392524689
7364860 26 18124310506532290471
81228 2 17833820947612992403

>  <PUBCHEM_SHAPE_MULTIPOLES>
265.08
5.35
3.23
0.89
0.91
3.15
0.04
-4.75
-0.33
-0.56
-0.07
0.18
-0.3
-0.55

>  <PUBCHEM_SHAPE_SELFOVERLAP>
520.067

>  <PUBCHEM_SHAPE_VOLUME>
156.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
