61979
 OpenBabel05082101303D

 30 32  0  0  1  0  0  0  0  0999 V2000
    0.1296   -0.9559   -1.1694 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    1.2822    0.8536 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689   -0.7287   -0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792    0.2608    0.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    0.1164   -0.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5764   -0.5852   -0.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4864    0.9177    0.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1167   -0.5994    0.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9225    0.9210   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    1.2267    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    0.3113   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    1.2902   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   -1.4977    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -1.9593    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.4433   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -0.7299    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    0.2914   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    1.7973   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    0.9452    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    2.2774    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641    0.8563   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127   -0.1518    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    2.2395    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407    1.3690   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -2.5465    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -1.2946    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -1.4201    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -2.7151    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -2.3087    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -1.8986   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  1  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  6  0  0  0
  8 14  1  0  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 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
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61979

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
25
2
23
12
18
16
6
22
13
17
10
14
7
8
15
5
19
11
4
20
3
21
24

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
11 0.28
12 0.28
2 -0.46
3 -0.56
4 -0.56
5 0.46
6 0.51
7 0.23
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000F21B00000019

>  <PUBCHEM_MMFF94_ENERGY>
51.286

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.509

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411696599414067785
11132069 177 18339360871925774419
12138202 97 18188196629369046671
12251169 10 18409455808060108401
12382932 28 18342455958519082577
12500047 106 18187358792649747133
12932764 1 18187645782179881867
13214271 11 18271238421630123364
13296908 3 18272371992248147898
13380535 21 18334016060009259387
13581323 91 17603589616742612757
14325111 11 18341613754234819848
14993402 34 17060331924943443469
15219456 202 18412829083531700773
15309172 13 17632580461064484727
15653759 3 18334296478434421816
15775835 57 18260269624722029739
16945 1 18334285440326370508
17844478 74 18337396044673312345
18175812 5 18411702097029904412
18186145 218 18412831295898930484
200 152 17561074852508609743
20201158 50 18342177734911742519
20279233 1 18410288107843915581
20525323 117 17458339753978152879
20528008 55 18408318883014317613
20715346 28 18273212036306441148
21501502 16 18260536806179578075
22344851 262 17385448695687491701
23235685 24 17917710179965772765
23402539 116 16008743619776320476
23493267 7 18340489967346307584
23559900 14 18413108334738842330
25 1 18127125278169924373
2748010 2 18201435930119576380
2871803 45 18262511632300800619
3248919 1 17846776282537622107
3312278 4 18412266133588939576
369184 2 18334290942559063925
5084963 1 18336273439185727324
528886 8 17775566437945457798
53812653 166 18408319982272809272
63268167 104 17775564255986124480
6333449 129 18335417980690294879
69090 78 18409725154302382767
7364860 26 18264765450780802690
74978 22 18412539881993233665
77492 1 15985386676876687053
8809292 202 18409738356441286378

>  <PUBCHEM_SHAPE_MULTIPOLES>
284.07
5.57
1.72
1.11
0.69
0.32
0.08
-0.58
-0.06
-0.5
-0.19
-0.05
0.08
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
570.69

>  <PUBCHEM_SHAPE_VOLUME>
170.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
