22641
  -OEChem-05072406433D

 40 42  0     0  0  0  0  0  0999 V2000
   -1.8263   -2.2741   -0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555    3.8995   -1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264    1.3182    0.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -4.2738   -1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -0.3376    0.8900 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    2.0246   -0.5269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    0.5048    0.9429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    2.6073   -0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -0.1244    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.5674    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    1.0588   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    0.6060    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -1.0311    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -0.7736    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    1.8373   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    0.3962   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    1.3078   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -2.6780    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854   -1.7730    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112    2.9071   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824    0.6953   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497    1.4596    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -3.1734   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228   -2.6162   -1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -1.3767    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -1.8800    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -1.9682    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    2.2274   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -3.5878    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -2.8897   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998   -2.6357    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191   -2.1555   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -1.3243    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324    1.6551   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    0.7542   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246   -0.0739   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090    3.2833   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659   -1.6897   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3067   -2.4372   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -3.3370   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4 23  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  2  0  0  0  0
  7 22  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22641

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
7
5
6
9
4
3
10
11
12
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 0.37
11 0.18
12 0.5
13 -0.15
14 -0.14
15 0.45
16 -0.14
17 -0.15
18 0.28
19 0.14
2 -0.57
20 0.63
21 0.14
22 0.84
23 0.66
24 0.06
27 0.15
28 0.15
3 -0.57
37 0.37
4 -0.57
5 -0.52
6 -0.63
7 -0.66
8 -0.49
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 donor
1 8 donor
6 5 6 9 11 12 15 rings
6 7 8 12 15 20 22 rings
6 9 11 13 14 16 17 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>
0000587100000002

> <PUBCHEM_MMFF94_ENERGY>
63.2924

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.775

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 18337120080430111166
11578080 2 17702659007455885992
12035759 4 18262215764841091351
12422481 6 18126879077965650123
12553582 1 18119817064819203298
12715332 25 18339924797068880666
12788726 201 18336819879306364786
13004483 165 18197201745269847334
13140716 1 18043827591578478008
14508225 48 18194117649603098252
14790565 3 18265062335842143681
15042514 8 18334304157941566043
15131766 46 15215586812719709982
15196674 1 17969511411504431144
19591789 44 18118124667246991216
20261772 1 18409459076292785817
20602899 9 17987528000304478234
20775438 99 17621549142834734013
21033648 29 17982989190957566136
21267235 1 17897742976397662848
21524375 3 18191030010277106408
21634736 98 18122339357425293119
221357 26 17975677696426014159
22620623 9 18199767958496336678
23419403 2 17042266021064997625
25147074 1 18186796990280892346
266924 87 17761776569068510981
2748010 2 17830180099651845672
3027735 51 17988923374891742455
38695281 34 18052255086085268425
46194498 28 16530008592266783149
5104073 3 17969511398904613464
6438718 38 18272375299331177167
69090 78 18335707096229390888
7164475 11 18338506534649401790
7364860 26 17400076374971543968
7471813 234 17980194515576839606
81228 2 18192984035839695865

> <PUBCHEM_SHAPE_MULTIPOLES>
450.51
7.94
4.54
1.25
7.61
1.24
0.07
1.08
1.23
-5.39
1.89
-0.64
0.59
-2.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.984

> <PUBCHEM_SHAPE_VOLUME>
243.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$