13105360
  -OEChem-12272214533D

 48 47  0     0  0  0  0  0  0999 V2000
    5.7790   -1.6872    0.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -1.2701   -1.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -0.1411    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -0.5225   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703   -0.2829   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -0.3736    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6429    0.0765    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -0.7202   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9194   -0.0737   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.6175    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1934    0.2632    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    0.7306    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4244    0.1687   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    1.4933   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    1.6646    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262    1.5811   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    0.5757    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -0.8647   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120    0.8950    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.7721    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    0.1154   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -1.5578   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490   -1.3154   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915    0.3590   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    0.6582    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -1.0176    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175   -0.5632    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670    1.1101    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -0.0749   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -1.7480   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8469    0.5783   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865   -1.1029   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -1.2887    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.0466    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1220    1.2779    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3029   -0.4216    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    0.9687    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3580    0.8687   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5400   -0.8423   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3247    0.4106   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    2.2989   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    0.5640   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    2.6044    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    1.4460   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350    2.5924   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315    0.7364    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    0.7321    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212   -2.6247    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 48  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  2  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13105360

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.14
12 -0.29
14 0.14
15 -0.29
17 0.06
18 0.66
2 -0.57
37 0.15
43 0.15
48 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
3 1 2 18 anion
4 14 15 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00C7F8D000000001

> <PUBCHEM_MMFF94_ENERGY>
2.757

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16226043418430700892
106641 1 10953457448995089660
11135609 127 18267864076970929660
11719270 70 17132116822854686367
13533116 47 16081355329009620505
13885169 127 11887683866814500763
13899415 154 14418137318230048630
14123256 10 18202846565595626225
14170010 4 17989487411808784498
14251752 14 17632578241083305305
14251757 52 15864362375851545670
14251764 18 16702306737479223387
14251764 46 17749106699265723521
14933364 13 18113899368953089997
15183329 4 16917359142581415169
15301273 46 17385724690913731935
18335252 114 18412257350987812053
20281389 69 18412823595038672577
20621476 8 18260827086408658887
221357 26 18411981356014967432
22224240 67 16081366376155817107
23035841 295 16415479368471716607
3014965 18 18334573512789741706
34797466 226 14562533968514094890
4325135 7 18410572895169021349
5283156 175 17203331096333039699
59682541 35 12612759030017490669
59682541 52 18410297986696263094
59755656 520 18336540595343529111

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
25.93
1.39
1.02
50.65
0.18
0.01
1.33
4.54
-3.19
0.08
-0.85
0.01
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.145

> <PUBCHEM_SHAPE_VOLUME>
226.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$