76359
  -OEChem-10101916193D

 46 46  0     0  0  0  0  0  0999 V2000
   -0.9501    0.6932    0.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420   -0.2562   -0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511    0.3701   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -1.2984    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    0.9192    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    1.2675    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    2.0657   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    1.6741    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    2.4763   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345    2.8135   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    0.1443    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -2.4696   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484    1.4185    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535   -0.1929   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -1.0242    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006   -2.2075   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -3.5996    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.7939   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    0.4380    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.0934    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    2.9313   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    1.7804   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    0.8114    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    1.9831    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    3.3436   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    1.6644   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    3.7215    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    3.0346   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    1.6496    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004    1.3322    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    2.2839    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876   -0.3818   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797   -1.0789   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    0.6242   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -1.9019    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251   -1.3046    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -0.7934    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -1.8468    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -3.1193   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350   -1.4456   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -3.7579    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -3.3497    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -4.5416    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -2.0314   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -3.7506   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951   -2.8530   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 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
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76359

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.28
11 0.28
12 0.28
2 -0.28
3 -0.28
4 -0.28
5 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
4 11 13 14 15 hydrophobe
4 12 16 17 18 hydrophobe
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00012A4700000001

> <PUBCHEM_MMFF94_ENERGY>
35.0624

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410574028254254412
10756046 70 17680128953578396052
121448 382 17840295954546070645
12553582 1 18050007684197086819
12788726 201 17255409214873562914
13052359 8 17833542775539712352
13538477 17 17396975133927587896
13681431 1 18269284451780718119
14022347 108 17404612990455786207
14178342 30 18410015476753597905
14181834 199 18343013359469780999
15309172 13 18193275419359114617
15502708 68 18411975888373497376
15852999 172 18116134731810869659
15906896 17 17763181745097139686
16752209 62 17619337054093253846
16945 1 18335139747965603713
17492 54 18263381251856932870
20600515 1 17483683299356209839
20645476 183 17975132359626616396
20645477 70 18340759382714325143
21160774 45 17616252924251778591
21524375 3 18268986673107956849
2255824 54 18412267211741736367
23419403 2 17681241427126821286
23526113 38 17605574162206034883
23557571 272 17548985460073827126
23598291 2 18130509635189773589
23598294 1 17112141192143554384
257057 1 17832695781997981026
2748010 2 18263378042814774642
305870 269 18341896320159870345
3060560 45 18262796405458902333
3091708 16 9042664530581172290
3250762 1 17904180560838300204
352729 6 17833837453034959293
458136 41 18194424365907227177
576247 118 17979354153353459919
633830 44 17987252194721949965
6438718 38 17122000478381622871
7364860 26 18341897355183470809
81228 2 17260194298051468835
81539 233 18335129951319209917
8272917 22 18411980265514760925
90525 40 17973722772634224493

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
5.35
4.16
1.29
5.85
2.91
-0.05
-1.82
-0.01
-4.06
-0.29
0.01
-0.02
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.861

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$