73174
 OpenBabel05082101303D

 35 37  0  0  1  0  0  0  0  0999 V2000
    1.3320    1.3501   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    1.5410   -0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    0.6119    0.6225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0988   -0.3058    0.2819 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3980    0.2494   -0.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1863   -0.8669    0.5371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7838    0.4455   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    1.9922    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    1.9143   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -2.2757    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.7725    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -2.4522    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -0.5750   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    0.8778   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285    3.1458    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -2.4932   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -1.3868   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944    0.5646    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803   -0.2790    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    0.0109   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -0.6708    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273    0.1410   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    0.2746   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    2.1958    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711    2.5515   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -2.9887    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -2.5480   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516   -2.0891    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931   -3.5281    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    3.1645    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    4.0943    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -2.0710   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201   -3.5428   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017   -2.4528   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -1.0121   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  1  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  1  0  0  0
  5  6  1  0  0  0  0
  5 20  1  6  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  1  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73174

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
11 -0.28
12 0.14
13 -0.12
14 0.71
15 -0.3
16 -0.3
17 -0.3
2 -0.57
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.14
5 0.28
6 0.14
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
5 1 5 6 13 14 rings
5 3 4 7 8 9 rings
7 3 4 5 6 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
00011DD600000003

>  <PUBCHEM_MMFF94_ENERGY>
43.268

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.349

>  <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18409450293295830894
10967382 1 18409730629678835881
11206711 2 18265053728600140175
12553582 1 18123752229482305019
13027679 85 18050292758472039765
13140716 1 18410011048146417706
1420 336 18409449176335314714
14614273 12 18187640327782419261
15442244 35 18336544911627022610
15490181 8 17907862803930830059
16945 1 18340486642962655034
19591789 44 18411139130555964339
19868273 325 18267867379029756947
20510252 161 18410298050687859906
21501502 16 18409732889332806430
21524375 3 18046070354395207259
21634736 98 18410295813521673086
22802520 49 18273217516653185818
2334 1 18337672047856517170
23402539 116 18269267044605250190
23419403 2 16894200240565752052
23557571 272 18270975655652130764
23559900 14 18271240514139195474
238 59 17176551223222550229
25 1 17972035842761355575
2748010 2 18267582588216935651
3060560 45 17903635185584404239
352729 6 18338800009384760523
353137 74 18261950851041775515
7364860 26 17260469171853284353
74978 22 18337112259336434398
81228 2 18337675342122735849
90525 40 18197215841346789791
9709674 26 18272091561249495742

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.96
3.37
0.88
3.36
0
0
0.68
-1.36
-1.56
0.32
-0.27
-0.1
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
725.087

>  <PUBCHEM_SHAPE_VOLUME>
187.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
