111416
 OpenBabel05082101313D

 46 48  0  0  1  0  0  0  0  0999 V2000
    4.7175   -1.0520    0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -0.9432   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   -0.3122    0.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6043   -0.2695   -0.0739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9984    0.7001    1.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2715   -0.1004    1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    1.2103   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    1.8637    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    0.2710   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -2.4780   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -0.5111   -2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    0.7963    0.5953 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2496    1.4624   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156   -0.3031    1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.4670   -0.7953 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209   -1.3318    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -0.6503    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    1.1809   -1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -1.1273    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -0.8321   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    1.0228    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -1.0478    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    0.4679    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    1.6252   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698    1.4042   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    2.3317   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    2.6485    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282    1.0920   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   -0.5059   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779   -2.8453   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -2.9106   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -2.8600    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.0461   -2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772   -0.7680   -2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063    0.5538   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    1.5794    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223    1.9991    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    2.2214   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -0.7973    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.1891    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -0.0024   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.9490    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -1.9988    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513    0.4813   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150    1.9758   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    1.6283   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  1  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  1  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  6  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111416

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
15 0.06
16 0.06
17 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 2 10 11 hydrophobe
6 12 13 14 15 16 17 rings
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001B3380000000F

>  <PUBCHEM_MMFF94_ENERGY>
64.5545

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 14189281690970044314
10751810 167 18202289112577669636
11315181 36 16988837277006853978
11578080 2 18197468823632655448
121448 382 16299226989626802762
12173636 292 18409441492818033887
12236239 1 18410293592580423720
12346177 29 17418081127168881367
124424 183 16845566496274987938
12500047 106 18059284366684188579
12553582 1 17988650687480779368
12670545 47 15913322520091859508
12707595 3 16702303481487727312
12714826 92 17489313043740540559
12760667 363 14116144278272991788
12932764 1 18342737446380890025
13024252 1 17894629271379439729
13224815 77 17203323459380060012
13296908 3 17530964687267868576
13538477 17 18341610442714716955
14144814 61 18343582936415237129
14386348 63 15770059428126803078
15342168 16 16951143883322799644
15375358 24 15697994120280236114
15653759 3 16702303472612942994
15788980 27 18409448068708324146
16752209 62 18058441015791624281
16945 1 17489866034107784337
18186145 218 18131075969466699784
19422 9 18408324397578388630
19862831 5 18334572434420420136
19868273 293 18342733005664131077
200 152 18260263075255462971
20279233 1 15626221321102053726
20281475 54 18409725171271417758
20325693 3 18060149755455213597
20525323 117 11674873386161414371
20645476 183 18411416198701115295
20645477 70 18040998415047495698
23402539 116 15985093082014152057
23402655 69 18261115162497181700
23557571 272 16629660981486586075
23559900 14 17703787012350149728
2838139 119 17315618622752376949
3082319 5 18411419539953485028
4175511 318 18202562856798078341
465052 167 18268721678860264731
474 4 17459198533011209492
5281201 14 16660647336924246710
57812782 119 15123502605780840505
58051976 100 18201723993481076277
633830 44 17385727993506179704
74978 22 18342731953165087065
90525 40 18341048510800550003

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.56
8.35
1.76
1.47
5.88
0.36
0.22
-0.23
1.13
-0.61
0.19
-0.22
0.1
-1.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
764.656

>  <PUBCHEM_SHAPE_VOLUME>
211

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
