7127
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.0302   -1.5046   -0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.2341   -0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -0.2682    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268   -0.8032    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -1.1420   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -0.6414   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    1.1061    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    0.7329   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    1.6067    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    0.1535    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -2.0089    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.3791    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825    0.1561   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   -1.7488    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848   -1.0355    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147   -2.2145   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    1.8181    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086    2.6780    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0393    0.8691    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -3.0918    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -1.8029    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -1.5660    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    0.7083    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    2.4142    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    1.1613    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811    0.8658   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268   -0.5433   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7127

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
7
19
14
10
13
15
21
17
12
18
6
22
9
16
1
20
8
3
4
11
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.29
11 0.28
12 0.28
13 -0.3
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
26 0.15
27 0.15
3 -0.14
4 0.28
5 -0.15
6 0.08
7 -0.15
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00001BD700000013

>  <PUBCHEM_MMFF94_ENERGY>
54.2056

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18337393738576613459
10980938 120 18341055189295236823
11471102 20 18410572894235110845
11543360 7 15051460477968008017
13296908 3 18187656807809453803
13380535 76 18338517546502138322
13571099 22 18335703832080476455
14251717 144 18342172263229077927
14576447 43 17915163827717632743
14617773 55 17844825706245274049
14897335 6 18341891939108365247
14993402 34 17489307520729031373
15219456 202 18260830397469721893
15536298 74 18343867697374251450
16945 1 18339093699163986977
17834072 14 18336254639929249977
18186145 218 17968099681729157291
18619055 16 18411700993566232959
19026448 5 15266800873913082097
20201158 50 18408888464202168969
20279233 1 18114185263282356363
20645476 183 17464271787114889836
20645477 70 18411982429983476023
20671657 53 18264210197012851015
21501502 16 18269563740619302561
21501925 9 18339636742144367082
23402539 116 17677596705142298029
23402655 69 18342167861631411317
23559900 14 18260549996372401146
2748010 2 18337680710737026940
4072396 5 18337655495316413144
449060 62 18342182193209245048
53812653 166 18200313350175201864
53812654 25 17846489323061845311
581208 293 18342175591712596724
63268167 104 18341057388671848977
7364860 26 18272375248271409566
81539 233 18261394502864388892

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.43
1.85
0.82
4.34
0.26
-0.02
-0.12
-0.33
-1.87
0.1
0.19
0.02
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
520.443

>  <PUBCHEM_SHAPE_VOLUME>
150

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
