94254
  -OEChem-04242406413D

 39 39  0     1  0  0  0  0  0999 V2000
   -1.0664   -0.8555    0.4323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5637    0.6260    0.3395 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1435   -1.7642    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    0.7811   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -1.6140   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -0.1707   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -1.0036    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399    1.6236    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867   -1.3379   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    0.2425   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    2.6693    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177    1.5813   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532   -1.7516   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    1.6844   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -0.7107    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    0.8834    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   -2.8180    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881   -1.5280    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    1.8297   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    0.5774   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -1.9984   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -2.2617    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -0.6714    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -0.3901    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319   -2.0466    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.3605   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    2.2016    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104    3.2628    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    3.3585    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    2.3116   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    0.8900   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   -2.0835   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -1.7905   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    2.2586    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686    1.8023   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931    2.1320   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.2182    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -1.1234    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -1.5268   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  2  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94254

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.28
11 0.14
12 -0.3
13 -0.3
14 0.14
15 0.14
2 0.14
26 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.14
5 0.14
6 -0.28
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
3 10 14 15 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0001702E00000004

> <PUBCHEM_MMFF94_ENERGY>
43.5115

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336266829072751628
11680986 33 18049454646869838290
12423570 1 12161722888571399731
12491281 212 18268993081241438504
12932764 1 18272381901138587414
13024252 1 18040155132346347927
13140716 1 18335425625848503232
13380535 76 18263641762549566954
14614273 12 18187079525302089973
14817 1 17199152994923214377
15490181 8 17768245713671495063
15775835 57 18117274748832310509
16945 1 18116720814231384678
19010151 120 18057040422587565175
200 152 18341039813370580038
20510252 161 18338237171263818024
20511035 2 17831045453830971343
20525323 117 18410299115850337522
21296965 67 18195243545325678103
21339142 149 17774429482761458537
21339142 36 18272359923516854709
21501502 16 18409449181015241460
21524375 3 18120660123775674561
2306618 200 17917996061642259042
2334 1 18335426798295317148
23388829 49 18265902543060799052
23402539 116 18338506542817213566
23419403 2 16822700077422013277
23557571 272 18131353028831830366
23559900 14 18341882001266257352
2748010 2 18263939747401811998
353137 74 18261944228392050679
6333449 129 18340484478283196612
69090 78 18339640019288777349
81228 2 18336276716182542201

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.38
2.55
1.16
5.06
0.89
0.14
0.31
-0.41
-1.52
0.21
-0.9
-0.06
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.702

> <PUBCHEM_SHAPE_VOLUME>
183.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$