69647347
  -OEChem-04242423433D

 46 49  0     0  0  0  0  0  0999 V2000
   -2.2181   -0.0037   -2.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -0.7433   -0.9329 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -3.6177    1.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143   -2.4918    0.5392 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    1.6449    2.3083 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -1.7003   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -2.7570    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -0.8212   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -1.6239   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -0.9799   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -2.9219    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -2.0576   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    0.5261   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    1.4060    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    1.2854   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -0.1454   -2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    2.7869   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852   -3.4372    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    2.6042   -1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    3.3455   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    0.9337    1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118    1.0560   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568    1.5337   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    0.9336    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    0.9688    2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    1.6225    1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    1.6776    2.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950    0.9760    2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    0.0119   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778   -3.7408    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -2.2534   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052    0.7282   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0888   -1.0615   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535   -0.1882   -3.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    3.3856    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -4.1323    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    3.1467   -2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    4.3769   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -0.0669    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168    1.5972   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219    2.4489   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405   -0.1304    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421   -0.1289    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317    2.7007    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    2.7610    2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -0.1006    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 18  2  0  0  0  0
  4  9  2  0  0  0  0
  4 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 25  2  3  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 29  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  2  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 22  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  3  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  3  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69647347

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.42
14 0.01
15 -0.14
16 0.42
17 -0.15
18 0.47
19 -0.15
2 -0.63
20 -0.15
21 0.02
22 -0.29
23 -0.15
24 -0.15
25 0.38
26 -0.15
27 -0.14
28 -0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.06
44 0.15
45 0.15
46 0.15
5 -0.62
7 0.31
8 -0.15
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 5 acceptor
3 2 4 9 cation
3 3 4 18 cation
6 13 14 15 17 19 20 rings
6 3 4 6 7 9 18 rings
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0426BBF300000001

> <PUBCHEM_MMFF94_ENERGY>
124.7113

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.77

> <PUBCHEM_SHAPE_FINGERPRINT>
10577160 103 16414649297497491488
11578080 2 17896625932750229681
12166972 35 18124859176157425943
13583140 156 18041580039439703107
13947920 24 17401208270764151268
13947920 75 17346321432421273870
13965767 371 17460283703516266436
14114206 34 17917440838520385793
151778 21 18260828193924886541
17921350 177 17387664172910416733
18336668 15 17984398768636517835
20905425 154 16842437363882074097
21315764 21 18118667847656320957
238 59 18262241023364294305
3380486 77 18049430448992834014
35225 105 17475565918551352313
445580 8 17199963150451671185
469060 322 17826245265769822995
474 4 18336251397540152415
57527295 17 17774441710670169748
57527573 199 17699252715880008400
5895379 119 16415187936848314611

> <PUBCHEM_SHAPE_MULTIPOLES>
550.43
7.31
4.29
2.7
3.7
2.65
1.02
-5.34
-4.03
-2.74
0.73
1.52
-1.58
-1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1199.729

> <PUBCHEM_SHAPE_VOLUME>
293.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$