74915
  -OEChem-10271507513D

 34 33  0     0  0  0  0  0  0999 V2000
    0.7713    1.8509    0.6770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    1.8438   -0.6762 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -0.6298    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -0.6321   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.4283    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.4243   -0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    0.5911   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    0.5921    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -1.9871    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -0.2485   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -1.9883   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777   -0.2447    1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326   -0.7144    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285   -0.7206   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3870    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    0.1437    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491    1.3820   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    0.1349   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    0.9050   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -0.3454   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.9090    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -0.3446    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358   -2.7736   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -2.0224   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026   -2.2423    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134   -0.2527   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4545   -0.9589   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281    0.7477   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -2.7745    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622   -2.0195    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -2.2474   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -0.2451    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579   -0.9540    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312    0.7511    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74915

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
29
19
17
26
2
18
25
4
27
5
28
3
9
21
23
6
12
24
22
10
11
7
13
15
8
16
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
7 0.23
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 3 9 10 hydrophobe
3 4 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000124A300000001

> <PUBCHEM_MMFF94_ENERGY>
6.6217

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
114248 4 15647058182839368293
11543360 7 15719391732821096500
12006461 19 18339637940524645049
122479 349 9799400148755586500
12596602 18 16415192420710165171
12616999 72 18186524289637537174
13533116 47 17913765283466083539
14251710 61 18410572889934894596
14252887 29 17489867125187700468
15239191 94 18411414016330136745
15537594 2 18409173211638465226
17834074 16 18410849962570120354
18915474 69 18259987063535155838
19782 4 8358255934513495356
20281407 28 18409725149406353512
20281475 54 18410573989446808205
20432913 95 18342454854781013827
20645477 70 18190725613466216053
20671657 53 16660360380978637164
20767249 462 8935000382201914220
20871999 31 17676485016918552829
21499 59 8286204950583561169
22485316 2 18410568491888604353
235170 7 15936404524644296518
23590187 173 11097849701142396126
328317 168 8358257034067256153
351380 3 18411140233655891878
53428517 29 14045739326703103585
88748 71 18046627798491407290
94968 8 18411981347851703120

> <PUBCHEM_SHAPE_MULTIPOLES>
254.65
11.01
2.08
1.04
0.01
0.22
0
5.63
0
0
0
0
-0.15
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.543

> <PUBCHEM_SHAPE_VOLUME>
171.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
