26987
 OpenBabel05082101303D

 50 52  0  0  1  0  0  0  0  0999 V2000
   -5.6019   -2.3609    0.5931 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -0.4301    0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.4602    0.6276 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   -1.9190    0.4645 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5664   -2.1136   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -0.8951   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -0.0597   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -2.4945    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -1.8175   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -0.0348    2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    0.2422   -0.5789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6701   -0.4218   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    1.7341   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    0.0777   -2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -0.4459   -1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -0.9677    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    2.4108   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    2.3317    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514   -1.0509   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -1.5727    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    3.7674    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    3.6885    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -1.6143    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886    4.4063    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -2.4158    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -2.2001   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641   -3.0282   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254   -1.1764   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -0.3347   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -0.3060    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    1.0116   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -3.5713    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -2.3733    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -2.0175   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -2.3618    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -0.4923    2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -0.2843    2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    1.0534    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585   -0.8951   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    0.2303   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.8168   -2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -0.0095   -2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -0.9128    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    1.9814   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    1.8040    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144   -1.0748   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -1.9993    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    4.3286   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    4.1876    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    5.4633    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  1  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11  2  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26987

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.27
11 0.57
12 -0.14
13 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 -0.15
22 -0.15
23 0.18
24 -0.15
3 -0.81
4 0.27
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
50 0.15
7 0.27
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
5 3 4 5 6 7 rings
6 12 15 16 19 20 23 rings
6 13 17 18 21 22 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0000696B0000000A

>  <PUBCHEM_MMFF94_ENERGY>
88.4164

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337950070207049036
10670039 82 18335996307397172524
1100329 8 18049722120506118218
11578080 2 16914213400975137241
12516196 113 18410295843365307011
12553582 1 18339916103796993894
12788726 201 18191864518486421811
13004483 165 18339068282001508787
13140716 1 17905598157806639706
13544653 18 18260832592003415927
13899415 154 18264503925631451347
13911987 19 18115886246430948366
14081887 123 18266448815671852560
14178342 30 18046893897685190634
14787075 74 18114749359828963550
14790565 3 17905051700280988017
14955137 171 18339375170025598191
15927050 60 17547295965709388758
17357779 13 18411970360629073244
17974551 9 16900117520426661098
17980427 26 17765998681467019141
1813 80 18130241418265441967
18186145 218 8069749636704095954
18222031 100 18343015631660877007
18785283 64 17974847577688332201
19930381 70 18194114342272363376
20028762 73 16395785237606345319
21033648 29 17632285770943208475
21041028 32 18411703214169963021
21049683 271 18043543917572581149
21344244 78 18129939126341662963
21524375 3 17116061496378314692
23175994 123 18409449211212011335
23419403 2 17897978434757102261
23557571 272 18269557130975493854
23558518 356 17618491095828278751
23559900 14 17752186319761777650
23598288 3 18196084439497488886
283562 15 18262245425911598434
3091708 16 9137491936926316081
3187 122 18192966323669516768
469060 322 18410581660780600304
5309563 4 18411419548385599275
532947 4 18051129490762589536
6443956 14 18336546126680553261
6786 2 16762005575258909280
81228 2 18191300468683924769

>  <PUBCHEM_SHAPE_MULTIPOLES>
484.93
8.21
4.59
1.4
2.01
6.74
0.1
-8.66
-0.4
0.95
-0.86
-0.48
-0.4
0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1028.216

>  <PUBCHEM_SHAPE_VOLUME>
274.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
