117072361
 OpenBabel05082101323D

 56 59  0  0  1  0  0  0  0  0999 V2000
    3.0097    0.8219    1.7127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4005   -0.7765   -0.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8450    1.7096    0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -0.8778   -0.6660 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1666    0.5315   -0.7253 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1091   -0.9585    0.0030 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1606    0.1678   -0.4837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2930    0.0479    0.1221 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9252    0.6114    0.6362 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1468    1.6606   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    1.5348   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -1.3784   -0.2003 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5466   -1.7439    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -2.3441   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211   -0.7926    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -2.4829    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    0.5678   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    1.0628   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    0.3352    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736   -1.6073    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936    1.6990    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962    0.8677   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -0.5247   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351    1.8687    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -1.2684   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -0.8604    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    0.0529   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104    1.7000   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    2.6327   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    1.7157    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    2.3412   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -1.4746   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -2.3772   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -2.4145    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -3.1388    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -2.5244   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -1.0787    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -0.8697    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -3.4646    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679   -2.4695    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -0.1713   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277    1.5552   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.3596   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.9685   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    2.0890   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -0.3128    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    0.1982    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    1.3712    1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -1.6720    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -2.5610   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    1.6955    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    2.6933    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7963    1.5717    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.7789    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587    2.9132    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698    0.7668    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 54  1  0  0  0  0
  2 23  2  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9  1  1  1  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  6  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
117072361

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
18 0.14
2 -0.57
20 0.06
22 -0.12
23 0.49
24 -0.07
3 -0.53
54 0.4
55 0.15
56 0.45
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
5 4 5 9 13 15 rings
6 4 5 6 7 10 11 rings
6 6 7 8 12 14 16 rings
6 8 12 18 20 22 23 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
06FA61E900000002

>  <PUBCHEM_MMFF94_ENERGY>
89.9058

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.742

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408035221720229887
10366900 7 17203333359664669706
10411042 1 17329147971076363103
10498660 4 18271814535795535024
10646746 165 18411980265029347046
11370993 70 18412822499341756099
11578080 2 17128730498871470011
12011746 2 18273218616797692892
12236239 1 18131630071491825871
12403259 415 18271815643517048816
12403260 363 18337104687404108735
12403814 3 17676200282446260319
12592029 89 18260833665882169531
12633257 1 16226040132970402952
12788726 201 18131079199177124856
128620 24 18202001036289011615
13140716 1 18335139803800113585
13224815 77 17917716811469130818
13533116 47 18059294262516042582
14178342 30 18120361310474971482
14787075 74 17988351684890220107
14790565 3 18268435629500738689
15196674 1 18410292497543215191
15238133 3 18186241740745111324
15256400 18 18336543824308907948
15375358 24 18272370892710308902
15536298 74 18413109437532795646
15788980 27 17240479187187721077
1601671 61 18334016094685567668
16752209 62 18339084916066844446
16945 1 18192434288869287398
17349148 13 18412823594647983487
1813 80 16660642938529387894
18186145 218 18060149746701793898
19862831 5 17917998260781578161
200 152 18131912663466092423
20715895 44 18265892463184323573
21033648 29 18059563728579311696
21267235 1 18335991908174449511
21304253 335 18410014320932635045
21421861 104 17750220444853183394
22393880 68 18343590637370993366
23402539 116 18412819179790972501
23557571 272 17630606949647067630
23558518 356 17754459276209069305
23559900 14 18343023259754539526
296302 2 18131349721633081248
3004659 81 18261114037352835318
335352 9 18336548196622941726
34797466 226 17203331151888169861
34934 24 18260269694079848988
350125 39 18337673006304202110
3680242 22 18261114011155575491
4340502 62 18340492171323809305
474 4 18260554381349088651
495365 180 17703501130420728774
5104073 3 18408605838232349939
633830 44 18131630062791329637
69090 78 18408318895619884911
7064713 232 18408322168369218421
9709674 26 18410580612297220671

>  <PUBCHEM_SHAPE_MULTIPOLES>
476.3
11.01
2.3
1.18
5.57
0.63
0.07
-3.85
0.58
0.52
0.02
-1.15
-0.29
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1017.655

>  <PUBCHEM_SHAPE_VOLUME>
261.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
