102714
 OpenBabel05082101313D

 45 47  0  0  1  0  0  0  0  0999 V2000
   -3.9365    1.2547   -0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -1.6065   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    1.4261    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -0.8499   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    0.4100    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -0.6532   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013    0.7473    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -2.6592   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424   -2.3495    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    2.1223   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    2.4940    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -1.1938   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    1.5467    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -0.3937   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    0.9953   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994   -0.9916   -0.1700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7450    1.9084   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565    0.0462    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949   -2.2538    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538   -0.5842   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -1.5017   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    0.1394    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755    0.8650    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -3.2610   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -3.3605   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -2.1803   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283   -2.9935    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -1.6561    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -2.9902    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -2.2717   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    2.5632   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    1.4273   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650    2.9326   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    3.3483    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    2.0709    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    2.8946    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    2.6307    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -1.2439   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    2.3061    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    2.7516   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -0.3171   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477    0.2536    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -3.0822    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -2.0746    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364   -2.5913    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  6  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102714

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
12 -0.15
13 -0.15
14 -0.14
15 -0.14
16 0.14
17 0.42
18 0.28
2 0.14
3 0.14
30 0.15
37 0.15
6 -0.14
7 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
3 2 8 9 hydrophobe
3 3 10 11 hydrophobe
6 1 14 15 16 17 18 rings
6 2 3 4 5 6 7 rings
6 6 7 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0001913A00000001

>  <PUBCHEM_MMFF94_ENERGY>
65.8278

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.486

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411133636886734093
10616163 171 18337956800104414095
10967382 1 18339360760261827893
10980938 120 18413671326607909831
1100329 8 17333936352620068072
11132069 177 18337103561880265809
11471102 20 18341608200710179020
11578080 2 17024853876176331446
11680986 33 18340488863492317502
116883 192 17696476182842112110
12553582 1 17978516329846486907
13140716 1 18410855426148277427
13221675 6 18342176673923055615
13224815 77 18335986475272434849
13380535 21 18411146843995519845
14022347 108 17690578389422763371
14178342 30 18334282193315283816
14223421 5 18411139168762244499
14289901 80 18114748234599785969
14790565 3 17616551983025442421
14866123 147 16542999295772015810
15196674 1 18410575114759511508
15219456 202 18411418414677256749
15375462 6 18410576231709523429
15442244 35 18194399991936017771
15536298 74 18342738502926812420
15635459 17 18340774762454492479
16945 1 18343304734372384948
17834074 16 18409450280299983393
18186145 218 18188771635227069853
19591789 44 18052261987691375358
20559304 39 18341894056775129552
20600515 1 17618770376350618064
20645477 70 18413385436805895287
20691752 17 17530683208217743091
20905425 154 18412549820500084022
21267235 1 18410583872461922943
21501502 16 18410573976914976917
21524375 3 18195529418459383770
221490 88 18410020943920073586
2255824 54 18259989266811180454
22854114 111 18341893034330443424
23184049 29 18265612087228143115
2334 1 18410575115023249127
23366157 5 18040999527338263870
23419403 2 15681580614906164006
23463225 33 18408884022926500997
23558518 356 18333734628298590097
23559900 14 18339920411733431694
2748010 2 18410011044051708727
2871803 45 18336542841199604327
335352 9 18050285864933388149
34934 24 18411410683519950103
350125 39 18338240478504888044
474 4 18041282170198166476
495365 180 17916283035601262617
5104073 3 18410854386396933745
5902787 121 18191580857097427666
5939293 188 18341041931153174272
7097593 13 18116980105438833090
7364860 26 18343863295043264076
74978 22 18336547097411714475
7832392 63 18268148660611684976
81228 2 17333937452305431130
8809292 202 18334862701364185747
9709674 26 18411983538016440559

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
6.71
3.05
1
4.87
0.46
0.03
-0.35
0.18
-1.26
0.1
-0.64
0.09
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
820.038

>  <PUBCHEM_SHAPE_VOLUME>
215.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
