78640
 OpenBabel05082101303D

 35 35  0  0  0  0  0  0  0  0999 V2000
    3.7138    0.4704    0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    0.2030    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    0.4372   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    1.1796   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -1.2505    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017    0.9300    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -1.4961    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -0.5178   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -0.5161    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    1.8841    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    0.2733   -1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -0.3556    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -1.2415   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617    0.3812    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    1.0926   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277    2.2197   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -1.9523    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -1.5232   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611    1.6015   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347    1.1690    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -1.3964    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -2.5237    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -0.6778    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -0.7154   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -1.5665    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.3807    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    2.0847    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844    2.0958    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    2.6303   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -0.7614   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    0.5776   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    0.9134   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901   -1.3231   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -0.8275   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -2.2476   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78640

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
12 0.45
13 0.06
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001333000000007

>  <PUBCHEM_MMFF94_ENERGY>
32.2952

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17275384300434421212
10465860 71 18188227428453055742
10751810 167 17895204289378858855
11132069 177 18335415755533297128
11769659 78 18261386771443364075
12032990 46 18341899567054659438
124424 183 18343298150282537133
12932764 1 17603861187176722153
13214271 11 18270948133797259264
13296908 3 18342739602654815446
13571099 22 18201720639101172251
13581323 91 18408325501395455295
14115302 16 18041006167336669655
14128692 85 18113626706647884188
14144814 61 18333727996689730571
14252887 29 18272093807459291186
14325111 11 18411979143868894009
14993402 34 17385727980236351015
15219456 202 18131351890744592046
15309172 13 16343701040937550774
15775835 57 18187646852085720113
16945 1 18040993999309211005
17804303 29 18407764733274864315
18175812 5 18059574659466089364
18186145 218 18335981969635612956
19026448 4 18201999910896706226
200 152 17560791152817869965
20201158 50 18342739611271221247
20279233 1 18272368668117800482
20281407 28 18260832591844731802
20715346 28 18202841058872279890
207724 885 16877946035771145207
20871999 31 18334871493262298702
21028194 46 9943807794023412346
21501502 16 18265900331353231397
21501925 9 18339920523439238337
232386 152 18335990843132953343
23402539 116 18201991124074282709
23552423 10 17823419469051276115
23559900 14 18339922611378971590
2748010 2 18190457349734892217
305870 269 12750975307364634213
449060 50 17917424371910464136
528886 8 16370451050750347264
57812782 119 18412822503879134611
69090 78 18272926137867064535
7364860 26 18195249038320103536
75552 356 18409448081181775883

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
6.36
1.57
0.99
0.86
0.15
-0.29
-1.49
0.24
-0.34
0.08
0.47
0
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.755

>  <PUBCHEM_SHAPE_VOLUME>
156.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
