4545207
  -OEChem-03252313263D

 44 46  0     1  0  0  0  0  0999 V2000
   -3.4813   -1.4081   -0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    1.4779   -0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    0.6491   -1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -3.1310    0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    3.3337   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -0.7126    0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866    1.4843   -0.5081 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7640   -2.1646    0.3223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2962   -1.3301    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    1.4666   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -1.4488   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    0.1356   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -0.9913    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    2.1784    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    1.1072   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145   -0.0870   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -2.6125    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    2.3727    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -0.1304   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -1.9893    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    2.1267   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    0.1385   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339   -3.5501    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    3.0850    2.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    2.1284   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -3.0738   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -0.4309    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -1.8923    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    2.4664   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713    0.8079   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -1.3670   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -2.0650   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    3.1643    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    1.6332    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -3.1483    2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -1.7586    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    1.4109    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    2.9600    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -4.3969    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578   -3.0730   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -3.9594    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    2.5067    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    4.0732    2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297    3.2201    3.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 24  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4545207

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
9
16
1
22
21
12
14
15
3
11
10
4
18
19
7
13
8
20
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.3
10 0.14
11 0.14
12 -0.12
13 -0.12
15 -0.12
16 -0.12
19 0.71
2 -0.3
20 0.71
21 0.71
22 0.71
3 -0.57
4 -0.57
5 -0.57
6 -0.57
7 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 23 hydrophobe
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 12 13 19 20 rings
5 2 15 16 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00455AB700000002

> <PUBCHEM_MMFF94_ENERGY>
22.0218

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 17838061759629427093
10863032 1 18190173675328757477
10967382 1 18261384508217301174
1100329 8 17614548247009540356
11370993 70 17972021802413226892
12403259 226 17616816973189618819
12553582 1 17831586379487913806
12596599 1 17768523898439590910
12788726 201 17916865721293386489
13140716 1 18263933300486816216
13965767 371 16041971617055991489
14178342 30 18341334409915641016
14223421 5 18334572443089703502
14787075 74 17549824829246982204
14790565 3 13359246516478056071
14955137 171 17474129599799198411
15420108 30 16257571562333766705
16945 1 18335704922711987060
192875 21 18341886411781010292
20510252 161 18121788497393496216
20600515 1 17686292600830350779
20723712 36 17190680978199559265
20905425 154 18335977635950645934
22112679 90 17979073786557517342
2334 1 17973731564574620078
23419403 2 16181229747049737428
23558518 356 18268733721336593832
23559900 14 18336816581124772788
2748010 2 17971202666482648686
2818148 4 17682719187634292827
392239 28 18057034929461531272
5262128 65 18200609033056559414
57527585 103 17531832206322275594
6992083 37 17835520423195920899
7364860 26 18334566924141370902
7832392 63 18054524507928008684

> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
5.85
4.21
1.66
1.18
0.15
-0.84
0.81
0.05
0.43
-1.5
-1.48
-1.02
-2.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
985.556

> <PUBCHEM_SHAPE_VOLUME>
254

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$