9803963
  -OEChem-07012623213D

 48 50  0     0  0  0  0  0  0999 V2000
   -0.7684   -1.6773   -0.9209 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920   -2.6085    0.3493 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5505    0.0182    0.1993 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    1.4254   -1.2008 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    1.7180    0.9378 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172    3.1385    0.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    5.0542    0.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    5.4115   -0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -3.5319    0.3828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -3.1013   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -3.2455   -0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -3.9686    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -2.3357   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -1.5559   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493   -0.8769    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351    1.2389   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -0.1122   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -0.1767   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -2.1807    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591    1.8202    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -0.0469   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -5.3000    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746   -0.3011    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    0.5778   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266   -1.4262    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    1.0502    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    2.0488   -2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    0.7598   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    3.4485    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    4.7353    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -2.7560   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945   -4.3040   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612   -0.5568   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522    0.3749   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -3.2546    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -5.2214    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -5.7698    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -5.9634   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -0.8861    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.6528   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720   -1.9307    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    1.4905    2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753    2.8793   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094    2.4491   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711    1.4539   -2.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    2.6592    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    3.5731    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    5.8916    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 20  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 48  1  0  0  0  0
  8 30  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 17 33  1  0  0  0  0
 18 24  1  0  0  0  0
 18 34  1  0  0  0  0
 19 25  2  0  0  0  0
 19 35  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 28  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9803963

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 -0.14
11 0.41
12 0.05
13 0.33
14 0.05
15 0.1
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.33
20 0.08
21 -0.14
22 0.18
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.14
28 1.16
29 0.34
3 -0.34
30 0.66
33 0.15
34 0.15
35 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
42 0.15
48 0.5
5 -0.34
6 -0.36
7 -0.65
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 8 30 anion
5 1 9 10 12 13 rings
6 14 18 19 21 24 25 rings
6 15 16 17 20 23 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
009598BB00000001

> <PUBCHEM_MMFF94_ENERGY>
68.1909

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.66

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18411417307261574616
10675989 125 17399503538478908365
1100329 8 18195252350193251091
12104220 1 18411694418393380716
12788726 201 18265038292588801571
13561361 72 18198047265949591832
14394314 77 18412267246718965089
14790565 3 18121504557733909358
15320467 1 18411138030406559144
15322535 138 18194675961060521880
15326923 133 17770504450164195616
16992787 43 18339635630771730757
20764821 26 18194689399897308880
20771845 165 18129398106497426246
21796203 349 17686101483233331929
22956985 138 16678098020623688075
25019877 29 16843904155470905903
469060 322 18268165299827037747
4756261 7 17984167897930548601
550186 7 18272661138263615278
6036956 94 18335144154687511317
6371009 1 17978206289052502266
6608658 132 18272079539261579246
9981440 41 18263924328753764073

> <PUBCHEM_SHAPE_MULTIPOLES>
580.67
10.72
7.49
1.18
18.38
4.59
-0.1
2.52
-0.37
-5.54
0.6
-1.11
0.37
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1224.526

> <PUBCHEM_SHAPE_VOLUME>
332.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
