572270
  -OEChem-09042107053D

 40 41  0     1  0  0  0  0  0999 V2000
    0.6837   -1.6953    0.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    1.2074   -0.3204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7663   -0.2636   -0.6873 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0979    2.1428   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    0.2455   -0.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6108    1.2532    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794    1.6563    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -0.6731   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -1.2523   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418    1.7341   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    0.3212    1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -0.2346    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.9729    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -2.5478   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -1.6475   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    0.7267    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071   -0.3292   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377    3.1495   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    2.2494   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    0.2394   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    2.2771    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    0.9639    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    2.3721   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    1.6955    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    2.7638   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    1.7322   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    1.1334   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303    0.8338    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    0.1107    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -0.2705    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195   -1.6991    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -3.1025   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -2.3532   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -3.1972   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -1.7520   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -1.8833    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -2.4293    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847    0.9249   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.3080    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    1.6800    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  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 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 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
M  END
> <PUBCHEM_COMPOUND_CID>
572270

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
11 0.14
13 -0.29
14 0.14
3 0.2
31 0.15
5 0.06
8 0.45
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 12 15 16 hydrophobe
6 2 3 4 5 7 8 rings
6 2 3 6 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0008BB6E00000001

> <PUBCHEM_MMFF94_ENERGY>
33.1043

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.345

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412259545573240144
11578080 2 17984961938187795521
12138202 97 17460021903869108157
12251169 10 18272098235264358329
12382932 28 18341618061992091896
12423570 1 9059527568939440657
12696612 119 18339371850020555340
12932764 1 18408888412889349710
13024252 1 16371008486197901505
13140716 1 17760366991293437954
13172582 1 18341339911214449700
13296908 3 18261393300278794672
14614273 12 18260541199799019375
14617773 55 17914342530779934377
14817 1 16809297907301151721
15001771 113 18125438859007623983
15309172 13 18198629834774842251
15775835 57 18411426102536906464
16945 1 18129959956342385853
17844478 74 18041289802349646696
18186145 218 18342743979679995358
19868273 325 18259982673699017956
200 152 18059563716052923645
20525323 117 18272649056219761558
20871998 184 18410858715834743669
21501502 16 18197220454278926068
22112679 90 17700424860089785023
22445834 79 18341057418325215315
2334 1 18408881845800003598
23388829 49 18196650924203226036
23419403 2 15826264323623899695
23463225 33 18408891741283327780
23559900 14 18340759335865258498
2748010 2 18121788222594502925
427121 178 16195980490279499403
63268167 104 18193556898662129185
6992083 37 18343030990268391315

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.4
2.42
1.12
4.84
0.4
-0.08
0.81
-0.8
-0.71
0.6
-0.9
-0.13
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.839

> <PUBCHEM_SHAPE_VOLUME>
184.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$