2753159
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4468    0.8616   -0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -1.0563    0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.1084    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    0.3223    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -1.1691   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    1.1806    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    0.2059    1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -1.3745   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    0.9752   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    0.6350   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -0.3023   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -0.2026   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -0.1842   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -2.0154   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    2.1825    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578    0.7319    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    0.6918    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -0.8388    2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658   -2.3693   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972    1.8098    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    0.7888   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447   -0.4622   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    0.7521   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.3031   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260   -1.0140   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2753159

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
13
4
12
5
10
6
3
2
8
11
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.07
11 -0.15
12 0.66
13 0.06
14 0.15
15 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 0.03
4 -0.17
5 -0.15
6 -0.15
7 0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
6 3 5 6 8 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
002A02870000000D

>  <PUBCHEM_MMFF94_ENERGY>
49.8557

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17561079181497988434
10751810 167 18410018736179964750
11031198 65 14851595575018152843
11543360 7 18339088180632048228
124424 183 17418372480528219857
12932764 1 17531232972579510629
13214271 11 12251903711426699595
13296908 3 17275101743210237610
14144814 61 18334293158429898809
14325111 11 18409449193509831189
14993402 34 18186516609761070015
15219456 202 17489013976530306689
15775835 57 17748827401584185439
17834072 33 18340492252933742436
18186145 218 16877663491384598668
190213 19 17967530181565487713
19422 9 18186801370234956619
20201158 50 17275108322957814399
20279233 1 16630811006134838981
20281407 28 17846780727813007587
20645476 183 18040990761463383283
20645477 70 16226037856574575802
20711985 327 14045741534374238440
21061003 4 16200434680069969329
21119208 17 18334014990657146998
22485316 2 17988922279959164422
23402539 116 18202559549800029981
23402655 69 17894909594455894684
23463225 33 18336543828651620831
23559900 14 18060135415144838050
3082319 5 18334299794281004332
474 4 17460039702319422356
57812782 119 17561359582537728485
58051976 100 18408886256583775831
633830 44 16588310436435348214
7364860 26 18127406971857852696
77492 1 18040428880560835705
81228 2 16342324379254550400
93112 12 18408885169677422941
9981440 41 17178568152898105804

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.52
1.22
1
3.49
0.16
-0.34
1.11
1.6
-0.84
0.03
0.54
-0.1
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
528.064

>  <PUBCHEM_SHAPE_VOLUME>
144.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
