73555259
  DSViewer          3D                             0

 42 41  0  0  0  0  0  0  0  0999 V2000
   -3.3235    0.0344    0.2077 O   0  0  0  0  0  0  0  0  0  1
   -2.5000   -1.7710   -0.9759 O   0  0  0  0  0  0  0  0  0  2
    4.8247    0.1999   -0.3780 C   0  0  0  0  0  0  0  0  0  3
    3.7455   -0.1406    0.6533 C   0  0  0  0  0  0  0  0  0  4
    6.1869    0.5147    0.2471 C   0  0  0  0  0  0  0  0  0  5
    2.4269   -0.5153   -0.0320 C   0  0  0  0  0  0  0  0  0  6
    7.2823    0.7835   -0.7853 C   0  0  0  0  0  0  0  0  0  7
    1.3161   -0.8996    0.9510 C   0  0  0  0  0  0  0  0  0  8
    8.6096    1.1035   -0.1145 C   0  0  0  0  0  0  0  0  0  9
    0.0036   -1.1959    0.2817 C   0  0  0  0  0  0  0  0  0 10
   -5.5678    0.8922    0.1804 C   0  0  0  0  0  0  0  0  0 11
   -6.9781    0.7278   -0.3789 C   0  0  0  0  0  0  0  0  0 12
   -4.6198   -0.1661   -0.3654 C   0  0  0  0  0  0  0  0  0 13
   -1.1093   -0.4822    0.4988 C   0  0  0  0  0  0  0  0  0 14
   -7.9316    1.7599    0.2017 C   0  0  0  0  0  0  0  0  0 15
   -2.3656   -0.8451   -0.1918 C   0  0  0  0  0  0  0  0  0 16
    4.9398   -0.6443   -1.0694 H   0  0  0  0  0  0  0  0  0 17
    4.4971    1.0577   -0.9781 H   0  0  0  0  0  0  0  0  0 18
    3.5874    0.7164    1.3186 H   0  0  0  0  0  0  0  0  0 19
    4.0830   -0.9777    1.2759 H   0  0  0  0  0  0  0  0  0 20
    6.4919   -0.3262    0.8826 H   0  0  0  0  0  0  0  0  0 21
    6.0839    1.3866    0.9051 H   0  0  0  0  0  0  0  0  0 22
    2.6008   -1.3515   -0.7216 H   0  0  0  0  0  0  0  0  0 23
    2.0907    0.3313   -0.6446 H   0  0  0  0  0  0  0  0  0 24
    7.4056   -0.0925   -1.4325 H   0  0  0  0  0  0  0  0  0 25
    6.9895    1.6229   -1.4264 H   0  0  0  0  0  0  0  0  0 26
    1.6231   -1.7895    1.5140 H   0  0  0  0  0  0  0  0  0 27
    1.1948   -0.0944    1.6865 H   0  0  0  0  0  0  0  0  0 28
    8.9443    0.2698    0.5109 H   0  0  0  0  0  0  0  0  0 29
    8.5260    1.9946    0.5158 H   0  0  0  0  0  0  0  0  0 30
    9.3794    1.2924   -0.8693 H   0  0  0  0  0  0  0  0  0 31
   -0.0076   -2.0435   -0.3988 H   0  0  0  0  0  0  0  0  0 32
   -5.1775    1.8894   -0.0584 H   0  0  0  0  0  0  0  0  0 33
   -5.5843    0.8318    1.2759 H   0  0  0  0  0  0  0  0  0 34
   -7.3552   -0.2759   -0.1505 H   0  0  0  0  0  0  0  0  0 35
   -6.9596    0.8268   -1.4705 H   0  0  0  0  0  0  0  0  0 36
   -4.9797   -1.1675   -0.1013 H   0  0  0  0  0  0  0  0  0 37
   -4.5499   -0.0831   -1.4563 H   0  0  0  0  0  0  0  0  0 38
   -1.1151    0.3641    1.1773 H   0  0  0  0  0  0  0  0  0 39
   -7.6002    2.7762   -0.0341 H   0  0  0  0  0  0  0  0  0 40
   -8.9352    1.6247   -0.2136 H   0  0  0  0  0  0  0  0  0 41
   -7.9986    1.6638    1.2901 H   0  0  0  0  0  0  0  0  0 42
  1 13  1  0  0  0
  1 16  1  0  0  0
  2 16  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  6  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  7  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  8  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7  9  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8 10  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 14  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 15  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 16  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73555259

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
33
39
24
34
4
6
38
23
17
19
27
31
3
25
10
37
16
35
5
15
29
13
8
2
20
32
7
18
28
12
26
30
14
11
9
36
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.29
13 0.28
14 -0.14
16 0.71
2 -0.57
32 0.15
39 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 2 acceptor
1 9 hydrophobe

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
04625D3B00000001

> <PUBCHEM_MMFF94_ENERGY>
4.2299

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16660362575738320193
106641 1 15213305235375696225
11315181 36 16630530673651324338
12714333 28 18342457049836492402
13073987 5 14635134686819867540
13177829 20 13912328996862517068
13668630 136 12463569577792301885
13964095 4 17346598573427836087
14251764 18 17458344164972953738
14251764 46 18410856563934756867
14344974 52 17917704755496158361
14729087 3 18334856116957670772
15048467 5 18407759231163249843
15183329 4 17275107206250584146
155225 1 18335420162360205493
15690457 1 9655573002603447072
15706992 2 18040729055630227509
15716309 27 10809346645990925306
15778101 99 18334577970586045339
1768 124 8790893977825536328
17834072 8 17346880056852082666
18006028 8 11455892464367321338
1818759 1 10663820810203704812
20281389 69 18113896031120124212
20526848 3 18334860506588346597
20621476 66 18186523228548447998
20621476 8 18335139774547712926
20735858 18 12973887004787434601
21095123 293 17821734931491899676
21130983 4 18040716961002023169
21150785 3 16487536944311878041
21267235 1 9295289452108929538
22224240 67 16008750216835590115
23035841 295 9511457832034274189
23559900 14 14332829552362990658
246663 6 9655578517731624376
33532 11 9943537301922169076
5385378 56 17312816049153899930
5758199 1 17676488345465186971
59682541 35 12757156796475608860
9953998 17 15574718014803738809

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
26.1
1.4
0.84
9.89
0.03
-0.01
18.77
-2.49
-1.24
-0.07
0.18
-0.11
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.398

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
