617193
  -OEChem-09192603133D

 48 49  0     0  0  0  0  0  0999 V2000
    1.3484   -0.5657   -1.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    0.5576   -1.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   -0.6671   -0.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    0.6617   -0.3185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -0.7209    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459    0.7273    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   -1.4995    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608    1.4935    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431   -0.0492   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    0.0429   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -0.8757   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    0.8802   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -1.3453    1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    1.3527    1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756   -2.8796    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658    2.8851    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026   -0.6117   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049    1.4656   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160    0.6063   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211   -1.4718   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216   -2.7368    1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    2.7442    1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -3.5039    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    3.5103    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665   -0.2867   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    0.2804   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.9075    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    0.9008    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.7638    2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.7720    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -3.4839   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    3.4939   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995   -0.1756   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -0.4063    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -1.6985   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.8687   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820    1.9432   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575    1.7581    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171    0.1707   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355    0.4011    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    1.6931   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -1.8750   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016   -1.9495   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -1.7636    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -3.2229    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452    3.2310    2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947   -4.5874    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102    4.5937    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  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 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 26  1  0  0  0  0
 13 21  1  0  0  0  0
 13 29  1  0  0  0  0
 14 22  1  0  0  0  0
 14 30  1  0  0  0  0
 15 23  1  0  0  0  0
 15 31  1  0  0  0  0
 16 24  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
617193

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.3
11 0.54
12 0.54
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
27 0.37
28 0.37
29 0.15
3 -0.73
30 0.15
31 0.15
32 0.15
4 -0.73
45 0.15
46 0.15
47 0.15
48 0.15
7 0.09
8 0.09
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 10 19 20 hydrophobe
3 9 17 18 hydrophobe
6 5 7 13 15 21 23 rings
6 6 8 14 16 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00096AE900000001

> <PUBCHEM_MMFF94_ENERGY>
67.2713

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17974019641027263116
11961588 58 17605266474690183156
12035758 1 18266741470353463688
121448 382 18338521824621725218
12293681 160 18337953393989386497
12553582 1 18127108815818410447
12716301 132 17897158242006152067
12788726 201 18340772533656213576
13149001 5 18267022932450552776
14787075 74 18411136943715978021
15420108 30 16897362011322607474
17349148 13 18265053536144548930
17492 54 18272092737891245340
192875 21 18337677421636207532
19319366 153 18189050894344170699
19765921 60 17979365153202808576
20600515 1 18121531113188951324
20691752 17 18192965296860732869
21521721 280 18261966223130673953
22182313 1 18050287273387229770
22907989 373 17976580262211549622
229495 10 17248940831191635165
23352939 185 17346881143537071152
23419403 2 18053675946833620672
23558518 356 17981062820688693356
23559900 14 18335145328066942694
298252 57 16805328777271521818
3052486 1 17461145819638346275
3250762 1 17834114521338216562
3323516 105 18270955860042498189
4409770 3 18189916342769990610
484989 97 18190190163740374675
497634 4 15051744054164525284
5845 1 11608674896451818849
6669772 16 18195783362685217008
6992083 37 15097326957829120256
70251023 43 17699868236111871566

> <PUBCHEM_SHAPE_MULTIPOLES>
472.21
7.22
3.79
1.87
0.13
0.02
-0.33
-0.01
5.29
-0.02
-2.22
-0.01
-0.01
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
997.026

> <PUBCHEM_SHAPE_VOLUME>
266.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$