4170
 OpenBabel05082101303D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -4.8348    1.8247   -0.6149 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974   -1.3238    0.0371 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -1.7523    0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664   -0.7224   -0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783   -2.6434   -0.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    0.3668   -0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    2.2475   -0.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -1.3603    1.6744 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    1.8019    0.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8681    1.4198   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    0.0523   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.5370    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679   -0.0995   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    2.1161    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507   -0.7758    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    1.9366   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261   -0.2406   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.3979    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    1.1135   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -0.2452   -1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072   -0.8455    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516   -0.2496    2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126   -0.6930   -1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591   -0.9930   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    2.3713   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    3.2390   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    1.3971    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    2.1637    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    3.1069    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.8333    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775    2.9969   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624   -0.0135   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778   -1.0808    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245    0.6823    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -0.3392    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707   -1.0658    2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645   -0.8077   -2.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702   -1.3409   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -2.2222    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9169   -0.9080    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  6  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4170

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
6
4
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.1
11 0.09
12 0.54
13 0.12
15 -0.15
16 -0.15
17 -0.01
18 -0.14
19 0.18
2 1.45
20 -0.15
21 -0.15
22 0.14
23 -0.15
24 -0.15
26 0.4
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
37 0.15
38 0.15
39 0.42
4 -0.65
40 0.42
5 -0.65
6 -0.48
7 -0.87
8 -0.98
9 0.67

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
1 8 donor
6 10 11 15 16 17 19 rings
6 13 18 20 21 23 24 rings
6 6 7 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000104A00000006

>  <PUBCHEM_MMFF94_ENERGY>
93.3313

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.714

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18259984885965891323
11543360 7 15647052689671031843
11578080 2 12677179265806873866
11796584 16 18336263457629009974
12035758 1 17703494559558765674
12236239 1 17676207940673726422
12403259 415 18202278113287692080
12553582 1 18335982051525127075
12616971 3 16660362532946915672
13140716 1 18196652019657750675
13675066 3 17846491551954654049
13760787 19 17603868858025112776
13862211 1 18410008844802158391
14251757 5 16661787650388329931
14386348 63 18059855030762838092
15196674 1 18409164428451307604
15537594 2 18041565741255795169
15848702 151 17132115715005876076
16752209 62 18260266339420331538
17138139 8 17386845191351021362
17349148 13 17894633647165436086
17804303 29 18411979161154556941
17844677 252 18341896298468730185
1813 80 18272378572465476396
18222031 100 18412822516590119199
18681886 176 18333171670330071750
19141452 34 17632294609548027583
193927 3 18341901809122436157
200 152 17458065954245163086
20028762 73 18059571468369770983
21033648 29 16988264396513940819
21033650 10 17898876559927177668
21267235 1 18408609184518287959
22182313 1 18265313148946724693
23175994 123 17632573829556176793
23402539 116 17530966856252720381
23522609 53 18046381662621828005
23557571 272 18272095954573485823
23559900 14 18411410743908442317
3004659 81 18186804652228222478
335352 9 18409164399298984645
3411729 13 18196360632403326136
474 4 15792313595418857348
5104073 3 18410009957525801401
59755656 215 18412260602024886615
6823239 73 18343014506595314352
7495541 125 18411136961275843236
8863177 126 17752781387823355011
9709674 26 18191584375081428521

>  <PUBCHEM_SHAPE_MULTIPOLES>
467.08
12.52
2.21
1.44
0.95
0.44
-0.41
-5.54
1.59
2.26
-0.16
-1.56
-0.01
1.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
994.571

>  <PUBCHEM_SHAPE_VOLUME>
262.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
