54670067
 OpenBabel05082101323D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -0.6038    1.5056    0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    1.8276    0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.8885    0.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -1.4705   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -1.5846   -0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    1.3161   -0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    0.5834    0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6350    0.7392   -0.2445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2578   -0.7267    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -0.5165   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -0.6067    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    0.8217   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    0.8189    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    0.9898   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -0.2677   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -0.9353    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    1.6004    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -1.6744    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -2.2474   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.1531   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54670067

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
3
6
2
8
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.28
11 0.09
12 0.71
17 0.4
18 0.45
19 0.4
2 -0.68
20 0.45
3 -0.53
4 -0.68
5 -0.53
6 -0.57
7 0.42
8 0.28
9 -0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 4 donor
1 5 donor
1 6 acceptor
5 1 7 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
034232F300000009

>  <PUBCHEM_MMFF94_ENERGY>
25.179

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.611

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18409166597462117347
12897270 3 18342460382462069356
15775835 57 17895478016403119342
16945 1 18268433421180114432
18185500 45 17903354805961776778
19973954 147 18412267241811970444
20201158 50 18272090448731419238
20588541 1 17978235189855788691
21040471 1 18260826020507904128
21501502 16 18340771528143197184
23402539 116 17974832162734176286
23552423 10 18334576849557019122
23559900 14 18339645521986162278
2748010 2 18408886264946837257
29004967 10 17275106141188176994
369184 2 18411984692956142920
5084963 1 18411704321833376736

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.6
1.91
0.82
0.06
0.13
-0.02
-0.41
-0.84
-0.05
0.04
-0.15
0.18
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.303

>  <PUBCHEM_SHAPE_VOLUME>
120.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
