39793
 OpenBabel05082101303D

 42 41  0  0  1  0  0  0  0  0999 V2000
   -0.6778    2.1698    0.2286 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    0.8861    0.1305 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9147   -0.6510    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278    1.0175   -1.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410    0.0480    0.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.3577    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    0.8893    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    0.2282   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    1.6845   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -2.1999    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821   -1.8323   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    0.7277    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    0.5239   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497    1.2978    1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -1.6754    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   -1.7564   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -1.5265    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794    1.9509    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217   -0.0314   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.3763   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    2.3886   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    1.7807   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -1.8269    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -3.2240    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -2.2963   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302   -2.9237   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378   -1.5460   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -1.8179   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    0.8190    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    1.5269    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -0.2120    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    1.4659   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098   -0.1093   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    0.3289   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    1.1185    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    0.7030    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    2.3531    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -2.6172    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -1.4980    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334   -2.7109   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602   -0.9735   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   -1.6744   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  6  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
39793

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.48
15 0.28
2 1.22
3 -0.55
4 -0.7
5 -0.81
6 0.27
7 0.27
8 0.27
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 cation
3 6 10 11 hydrophobe
3 7 12 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00009B710000001E

>  <PUBCHEM_MMFF94_ENERGY>
53.2973

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

>  <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18269837682365774912
11132069 177 18334569136128292336
12382932 28 18408318878286976569
12500047 106 18265893558052934965
12553582 1 18260556640444143365
12633257 1 18127406752798313426
12932764 1 18187932711833669219
13140716 1 18337673005660910107
13296908 3 18343023289349721167
14081887 123 18271799120772905065
14178342 30 18411419509820194569
14251711 518 18188490147313210131
14251745 187 18336559209446491914
14787075 74 17769926106414443376
15775835 57 18341907259346199201
16945 1 18263924341306622368
17834072 14 18263064665248146917
18186145 218 18411423873538595894
192875 21 17969486281528923679
20442098 301 18410579452766248701
21501502 16 18338802217266865490
2334 1 18408324397293798923
23388829 49 18268707388881117471
23402539 116 18267570480947072006
23532345 11 18343582936816105529
23557571 272 18059867202621228275
23559900 14 18340763750442902764
2748010 2 18408045091265010254
2871803 45 18336823182104430463
7832392 63 18339086982167211715
81228 2 17388533800719691388

>  <PUBCHEM_SHAPE_MULTIPOLES>
320.25
6.82
2.52
1.33
1.19
0.62
0.1
0.57
0.55
0.82
0.02
-0.08
-0.33
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
574.147

>  <PUBCHEM_SHAPE_VOLUME>
210.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
