642376
 OpenBabel05082101313D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.3902   -1.5546   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -2.8276    0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    0.5264   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678   -0.4495   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -0.1733   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072   -0.4496    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548   -0.1050    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    0.3562   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    1.8624   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572   -1.7549    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -0.1598    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    1.3580    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    2.1882   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259    1.1832    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -0.2464   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -1.5259   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -0.3320    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474   -0.7315    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    1.4329   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    2.6459   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -0.9387    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    2.0269    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864    1.5364    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180    1.6381   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    3.2295   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700    1.4562    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
642376

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.63
11 -0.15
13 -0.15
14 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
3 0.03
4 0.14
5 0.05
6 0.09
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009CD4800000003

>  <PUBCHEM_MMFF94_ENERGY>
29.8684

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.385

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18333726944259297020
10465860 228 18341337695338548081
10608611 8 18262232223419455493
10967382 1 18410008849233827508
10980938 120 18409443682940072909
11471102 20 18410286999932309397
12346645 44 18341894125568439757
12346645 6 18341894056648516135
13140716 1 18337102496812486842
13380535 76 18335415832753388402
13380536 305 18337396032178846188
14325111 11 18339077210974331293
15219456 202 18187639151188285509
15442244 35 18052822442669945289
15501101 241 18187082823705085125
15502708 68 18409161129947767390
15775835 57 18272934963850751829
15906896 17 17839459234740263022
16945 1 18337096913212681006
17844478 74 17749382663741657341
18186145 218 18341048600773434340
193761 8 17905882579257717028
19784866 9 18413671296733244665
201361 129 18341617001309249545
20157964 124 18339640015896169557
20279233 1 17168140135927964423
20645477 70 18338223861524385663
20871998 22 17981605966358554366
21041028 32 18123185697483571160
21501502 16 18048871094247987182
21524375 3 18269269239006354399
22854114 111 18410856564256789597
2334 1 17976533137408403622
23402539 116 17988637536454585644
25 1 18409729590491851172
2748010 2 18192150623411542662
276578 36 18413109484787686424
293599 30 18337114583162311100
3071541 250 18195815059459932918
458136 41 18334870427857149526
474 4 18337954588254408865
4990 188 17988656215214264492
528886 8 18338507659867120616
53812653 166 18339357565054170528
633830 44 18343305906729996557
7364860 26 18341896238376033350
81228 2 17254542219911188106
8272917 22 18341618058198200015

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.67
2.3
0.7
7.37
0.7
-0.01
-2.7
1.14
-1.53
0.12
0.24
-0.04
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
592.54

>  <PUBCHEM_SHAPE_VOLUME>
154.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
