94908
  -OEChem-10101916263D

 40 43  0     0  0  0  0  0  0999 V2000
   -0.1407   -3.0551    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    3.0550    0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -1.6584    1.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.6583    1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    0.2639   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -0.2638   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -0.2077   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    0.2078   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    0.3909   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.3909   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -1.2603    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165    1.2603    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951    1.3105   -1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -1.3105   -1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976    1.4435   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977   -1.4434   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.8993   -2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   -1.8992   -2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -0.0809    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    0.0808    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -1.7163    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    1.7162    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192   -1.1277    1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191    1.1276    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -1.9747    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    1.9746    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984    1.6840   -2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -1.6839   -2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724    1.9187   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -1.9187   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    2.7144   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -2.7143   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    0.3645    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280   -0.3645    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -2.5308    2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    2.5306    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6324   -1.4829    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    1.4828    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -3.5340    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024    3.5340    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 39  1  0  0  0  0
  2 26  1  0  0  0  0
  2 40  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  2  0  0  0  0
 11 25  1  0  0  0  0
 12 22  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94908

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.65
11 0.09
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.63
26 0.63
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.5
4 -0.57
40 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 25 anion
3 2 4 26 anion
6 5 7 9 13 15 17 rings
6 6 8 10 14 16 18 rings
6 7 9 11 19 21 23 rings
6 8 10 12 20 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
000172BC00000001

> <PUBCHEM_MMFF94_ENERGY>
119.7473

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.916

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17823966849389527418
10948715 1 18341315756408177704
11578080 2 18117569430744071508
11582403 64 17114028752808319468
12633257 1 18266741466053214848
12716301 132 18040710355331765873
12788726 201 16878244007865056229
13583140 156 17899097699356652088
13726171 33 17242769478730974709
13965767 371 15408964394816770299
14223421 5 18129104428916564392
16752209 62 17095233736040502367
16945 1 18122343755028627535
17357779 13 17987813899345079246
18219364 16 18131059485081426900
19049666 15 18266740186152960188
19930381 70 17988648445587180127
20600515 1 17968385653067213301
20905425 154 17969222244235992635
21330990 113 18114466673792502473
22112679 90 16225765203107094181
23419403 2 18343029852049115700
23558518 356 18055073160173451720
23559900 14 18187932712398373526
238 59 17981282890280856653
2748010 2 18410855451538227287
3052486 1 17530686502753032423
35225 105 17174565728397314767
3524813 1 18408042918296128755
4340502 62 17970620784725122861
474 4 17203324559065696314
5265222 85 18113911464093367854
57527295 17 17982161228151302223
5845 1 11181532667706851126
70251023 43 17557978442722678519
77492 1 15769773546059985815

> <PUBCHEM_SHAPE_MULTIPOLES>
511.59
6.08
2.7
2.08
0
0
-0.48
0
1.28
0
0.16
0
0
2.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1179.48

> <PUBCHEM_SHAPE_VOLUME>
261.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$