519857
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
   -2.2073    0.1712    1.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.4337    0.3797 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1060   -0.1154    0.8635 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3056    0.7867    0.4273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2058    1.9695    0.1658 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0637    1.4471   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    2.3460   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -0.3023   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753    0.1026    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -1.5914    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -1.8201   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    2.6433   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -2.3670   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -0.9929   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    1.1287    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -3.8396   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -0.0657    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    1.6002    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    2.4098    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    0.7013   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013    2.0727   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    3.3842   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    2.3352   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -0.0620   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    0.0176   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -0.3426    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -2.0815    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -2.2671   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -2.1167   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510    2.3239   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    2.4173    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295    3.7319   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -0.7723    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -1.0843   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -0.8433   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.9684   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    1.4850   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524    0.6772    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    1.9939    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -4.4075    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831   -4.1751    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -4.0878   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  1  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519857

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.14
13 -0.28
16 0.14
2 0.28
27 0.15
3 0.14
33 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0007EEB100000013

>  <PUBCHEM_MMFF94_ENERGY>
52.8278

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.433

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17979073790873479660
10967382 1 17618500982795384686
11680986 33 17832155922279178217
12138202 78 17400639320809443421
12423570 1 16322563251842102611
13140716 1 18193271897501366768
13380535 76 17973722480761181873
15001771 113 17834114521422768411
15490181 7 18267867185714076162
16945 1 18339641260539626600
17134986 127 18121773928975412508
19591789 44 18268151959368237839
20510252 161 18344145890664035249
20645477 70 17398376543550460549
20871998 184 18335146358036719505
21452121 199 17402309964387586450
21501502 16 18410847760000970840
21524375 3 18117554024843826840
22112679 90 17834414675191189472
2334 1 18409165485266132152
23388829 49 17974287934902355540
23402539 116 18197478813567589646
23419403 2 17125047160793445833
23559900 14 18198328754011391232
238 59 17179088857246794652
241688 4 18121774190873127897
257057 1 17762606687672972354
2748010 2 18263933150331934788
3071541 250 17400362746316635858
353137 74 18336811074359338903
7364860 26 17547286709764806200
81228 2 18267017435008517306

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.92
3.66
1.03
3.39
2.17
-0.05
-1.43
-0.1
-1.97
0.71
-0.19
-0.1
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
659.203

>  <PUBCHEM_SHAPE_VOLUME>
186

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
