103377
 OpenBabel05082101313D

 41 42  0  0  1  0  0  0  0  0999 V2000
   -2.4018   -0.3656    0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796    1.6751   -0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.2325    0.8675 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4337   -0.0444    0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0200   -0.5823   -0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6749   -1.5827    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -2.0918   -0.1409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4043    1.7509    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -2.3318   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    0.6585   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -0.1285    2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689    0.5157    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    2.2964   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    1.6986   -1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.8283   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    0.2004   -1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    0.9275    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -0.2285   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -2.0093    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -1.8061    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -2.5184    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    2.2662    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    2.1298    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -2.0329   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -3.4045   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -0.0027    2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -1.1630    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    0.5197    3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.6015    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.0609    2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210    0.2980    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    3.3798   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    2.1684   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    2.1652   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -3.8979   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606   -2.7276   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -2.4376   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -0.8013   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    0.1870   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    0.8620   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    1.1457    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  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 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  1  0  0  0
  5  7  1  0  0  0  0
  5 18  1  6  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  1  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103377

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
13 0.14
14 -0.29
16 0.14
17 0.66
2 -0.57
34 0.15
4 0.14
41 0.06
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
000193D100000011

>  <PUBCHEM_MMFF94_ENERGY>
76.2752

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17023200313487646496
10948715 1 17604164669739950644
12423570 1 13541372422272222064
12654903 92 18339934804221387068
13172582 1 18335127679202454017
13299463 15 17189276304966264940
141345 1 8232202866339043682
144361 1 18190757344425986480
14817 1 15546638720722690794
15001771 113 17553508145955111842
15881359 60 17753017563061945900
16945 1 18059007285374736290
20511035 2 18337386033157624387
22112679 90 18188192312758180280
22344851 12 12731984675758108136
22344851 262 18335126605650488818
2334 1 17402605746027135711
23419403 2 16037678092853171963
23493267 7 17749969777085893408
23559900 14 18059866065251220340
241688 4 17252588980485772088
2748010 2 18339642222665106863
298252 57 18334019371476445897
528886 8 18336554845258390420
5845 1 13324929186205011312
81228 2 17983012555284094131

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
3.5
2.77
1.63
0.11
0.98
0.63
-0.47
-0.9
1.15
-1.01
-0.57
-0.17
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
698.844

>  <PUBCHEM_SHAPE_VOLUME>
190.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
