10251042
  -OEChem-03262313373D

 36 38  0     0  0  0  0  0  0999 V2000
   -5.1215   -1.5514    0.3854 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -2.0874   -1.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    0.3595   -0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -1.4201    0.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    1.0530   -0.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -1.9079    0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    1.6857   -0.5195 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    0.0278    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -1.1732    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582    1.0971   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -0.0653   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    0.4351    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -1.4354   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    2.0409   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    2.3555    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -3.2107   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    0.0650    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    2.4609    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.2936    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398    1.3167    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564   -0.3134    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904    0.5613   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -1.8267    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -0.8822    1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    2.9862   -0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    3.2747    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -3.8636    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -3.0833   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -3.6727   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097    3.4373    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100    1.4310    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709   -0.5036    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -1.2657   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6570    0.0765   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    0.7754   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6860    1.5251    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10251042

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
15
18
12
7
3
9
8
4
16
2
6
13
5
10
11
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 -0.02
11 0.09
12 0.14
13 0.54
14 0.04
15 -0.15
16 0.3
17 0.08
18 -0.15
19 0.81
2 -0.57
20 -0.15
21 0.28
25 0.15
26 0.15
3 -0.43
30 0.15
31 0.15
4 -0.57
5 0.33
6 -0.66
7 -0.57
8 -0.33
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 acceptor
1 4 acceptor
3 5 7 14 cation
5 5 7 8 12 14 rings
6 10 11 15 17 18 20 rings
7 5 6 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
009C6B2200000001

> <PUBCHEM_MMFF94_ENERGY>
69.1715

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17979073013854619143
10493431 412 18339927008766281665
10616163 171 18410294692572235787
10967382 1 18194964033275375269
11524674 6 17275098402401344206
11578080 2 13613147407678825864
11680986 33 18124601877725509247
12236239 1 18040434382767317632
12390115 104 18129393613185758329
12553582 1 18336531811586269210
12715332 25 18272091651264441039
12788726 201 18198924650015426445
12838862 33 18338498765164482501
13140716 1 17615965951352744177
13288520 33 18412265055610150893
13544592 145 18130235835483235886
14251751 93 18410292497733060687
14790565 3 18335989696772681244
15042514 8 18194686088746652803
15196674 1 18337390435546451986
15209289 33 18408039628118993579
16945 1 17690557907150587421
17804303 29 18342738528675796601
1813 80 17313391076402090822
18681886 176 18409442626621224681
19591789 44 18339080393656107667
20028762 73 18201156680401026127
20261772 1 18341617057544842091
20775438 99 16186033547812392143
21236236 1 18411700984575202816
21267235 1 18336835280948090907
2334 1 18194399129190968581
23402539 116 18341889705672559117
23557571 272 18130792278128485206
23559900 14 18131626807981754656
2748010 2 17689430486856977197
335352 9 18410291433119189901
34797466 226 17632025251518213756
34934 24 18115583734224250161
350125 39 18410293627267475985
4214541 1 18412262830912374856
484989 97 18191576666174931903
5104073 3 18338513041197275882
5265222 85 18272096058512511516
59755656 215 18412263922198084767
90525 40 18411699868374270895

> <PUBCHEM_SHAPE_MULTIPOLES>
432.13
11.16
2.86
0.8
14.22
0.45
0
-0.04
-0.47
-2.59
0.31
-0.13
0.2
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.219

> <PUBCHEM_SHAPE_VOLUME>
246.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$