163400
 OpenBabel05082101313D

 44 43  0  0  1  0  0  0  0  0999 V2000
    1.8099   -0.8109   -0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    1.3749    0.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103   -1.2799    0.2611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5691   -0.9901   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -1.3114    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -0.9175   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109    0.5933   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -0.4787    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -2.7550    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    1.3703    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416    0.9613   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    0.5815   -0.9378 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7757    0.9445   -1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -3.5737    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    2.7703   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    3.5211    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.0658   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -1.5228   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -0.8396    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -2.3914    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118   -1.2443    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957   -1.4649   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    0.9211   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    0.4482    1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -0.2913    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -1.0533    2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -3.1935    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    2.4332    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    1.3168    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    1.0003    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633    0.4273   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873    0.7014   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920    2.0349   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    0.8059   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541    0.1948   -2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    1.9136   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    0.9770   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -4.6167    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -3.2316   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    3.0050   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074    3.1070   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    4.6012    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    3.2235    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    3.2873    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  2  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  6  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
163400

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
65
47
40
54
36
25
31
42
27
8
58
51
39
35
61
6
23
17
63
28
22
50
24
37
30
43
13
46
16
48
55
52
12
15
44
56
62
59
21
10
7
26
33
11
19
29
49
4
60
14
64
18
34
3
53
20
41
2
45
32
38
1
57
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
12 0.56
14 -0.3
15 0.28
2 -0.56
27 0.15
3 0.42
38 0.15
39 0.15
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
3 7 10 11 hydrophobe
4 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00027E480000002F

>  <PUBCHEM_MMFF94_ENERGY>
48.2887

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.497

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17042041265637296883
116883 192 17405432100384666678
13134695 92 18124015858938245535
13294875 104 18411694422324175448
14178000 15 18122618358163367487
14648413 74 18334016064578845243
15490181 7 18122351434668218186
16945 1 17916046687845892014
18186145 218 18056215775796851034
18410436 195 18047465626077257774
192875 21 18055054485966332829
20339313 130 18121787123241715147
20559304 39 18338511937559601931
20600515 1 17752751438520449578
20671657 1 18411979131342798647
21041028 32 17761514494685280449
21524375 3 18115871969606111138
21639500 275 18337095788353119391
21947302 44 17985837170538195456
22112679 90 17697055646849828040
22620623 9 16833487012604291734
23402539 116 16974199766095067142
23419403 2 16667458759713197602
23526113 38 17983329124628296382
23557571 272 17114676666051995500
23559900 14 18338502042435519467
25 1 18262820513262957854
2748010 2 18119822553533744925
2803657 2 17983593913266951193
305870 269 18263354944723165530
3187 122 15892472816133746833
4175511 71 18050292466256151131
5262128 65 17560540459376527693
539174 4 16887459160857229688
7364860 26 18409725123567984431
74978 22 18336828572673696971
8050 44 18267017435372851597
81228 2 17252591179725753898
84936 182 18411705408497220624
9981440 41 18122045749129035713

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.83
3.98
1.38
7.9
0.09
0.14
2.4
1.83
-4.03
-1.31
-0.64
0.63
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
594.695

>  <PUBCHEM_SHAPE_VOLUME>
198.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
