5997
 OpenBabel05082101303D

 74 77  0  0  1  0  0  0  0  0999 V2000
    7.6757    1.3095    0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -0.5135    0.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2281   -1.5853    0.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5396   -1.0365   -0.4210 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0628    0.1117    0.4902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0220   -1.4063    0.8153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3654    0.5365    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    0.7393   -0.0789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4710   -2.7275   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    1.1573    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -2.6857   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -2.1486   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167   -0.7973    0.8011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2587    0.1716   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644   -0.3605   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    1.5652    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -1.6380   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    1.6651   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    0.0422   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    2.0102    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868   -0.4137   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833    0.8217    0.3842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4237   -1.7758    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105    0.1484   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5048    1.4691    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9523    1.9959   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9627    0.9902    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3229    2.3551   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9699    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -0.6556   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.3625    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -1.6884    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    0.0782    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    1.3282    1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -3.6947   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -2.5685   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    1.7921   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202    1.8244    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -2.7539   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -3.5652    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399   -2.8024   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -2.7759    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950    0.1021    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    1.1387   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    0.4804   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -0.4830   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    0.9685    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    2.4581    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -2.3772   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    2.5564   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    2.0295   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    1.1521   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4354   -0.8311   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603    0.6445   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097    2.7519   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241    2.5262    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728    0.4275   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354   -1.2524   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.1655    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489   -2.1717    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297   -2.6246    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3738   -1.2806    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5185    0.3065   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -0.6108   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2275    0.5415   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233    2.2285   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    1.3375    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9985    2.9080    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6606    0.6408    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9470    1.4613    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0874    0.1192   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5828    3.0319   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2917    2.8667   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4079    1.4727   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  1  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  1  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  6  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 43  1  1  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  1  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5997

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
8
4
3
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
15 -0.28
17 -0.29
19 0.14
22 0.28
49 0.15
65 0.4
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 23 hydrophobe
3 26 27 28 hydrophobe
5 13 21 24 25 26 hydrophobe
5 2 3 6 9 11 rings
6 2 3 4 5 7 10 rings
6 4 5 8 12 15 17 rings
6 8 15 16 19 20 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <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>
0000176D00000005

>  <PUBCHEM_MMFF94_ENERGY>
98.6021

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.776

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040436577875563777
106641 1 11963396254034061852
10835480 77 18413108355206025880
11578821 258 18193553609546791228
12236239 1 16486985007119002754
12293681 160 17846779602980034819
12403259 118 18041564762056141607
12403259 415 18411989078603341267
12788726 201 17489312949214194698
12838862 33 17989196063361643784
14117953 113 18411986858416544492
15142383 8 18187082845691754104
15183329 4 17275100601371682317
15238133 3 17676494968752981308
18608769 82 18411141373051333851
20105231 36 12468632803976015592
20157964 124 18201440242182495030
20511986 3 17917982915148532542
20715895 44 18411138034880393804
21033648 29 18339634641731214841
21150785 3 15841831148994095521
21279426 13 18342747290514620959
21298829 104 18341897380874517013
21424621 283 18186802435887837201
21521721 280 18342461400933717043
21859007 373 18260825947562097156
23522609 53 16226629458133373198
23559900 14 17988083426160635480
23569914 152 16909484199442555845
2838139 119 18335414690967165221
3009799 131 17489868237035818601
335352 9 18271531906031804166
34934 24 18341610443095044762
3633792 109 18060143089555193722
4073 2 18260553346056729523
4093350 32 17845937338154630399
4098825 35 18272367590582045631
5104073 3 18113056026059818579
5385378 56 18114741538413923515
58260988 393 15574992815406657141
59755656 215 18342179969059582198
6086070 43 17275097379391817459

>  <PUBCHEM_SHAPE_MULTIPOLES>
570.36
19.17
2.7
1.2
13.8
0.75
0
-15.35
-1.54
1.23
-0.21
0.48
-0.19
2.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1182.968

>  <PUBCHEM_SHAPE_VOLUME>
325.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
