12901
  -OEChem-04192421523D

 31 32  0     0  0  0  0  0  0999 V2000
   -1.8126    0.0369   -0.9057 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -0.1712   -1.7588 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.0113   -0.3478 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -2.3378    0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    2.2902    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246    1.2841    0.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233   -1.1747    0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323   -0.0314    0.3965 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -0.6873   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    0.6981    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -1.1641    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    1.1271    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -0.0560    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -1.3965   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    1.4476   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.6580   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799    0.7504   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    2.5959    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -2.5420    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.9842    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    0.7987    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295   -2.4789   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    2.5299   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293   -1.1745   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    1.2994   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    3.3033    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    2.8177   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727    2.7070   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -2.6822   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188   -2.9155    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -3.1077    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12901

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.48
10 0.09
11 0.54
12 0.54
13 0.53
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.28
19 0.28
2 -0.68
22 0.15
23 0.15
24 0.15
25 0.15
3 1.47
4 -0.57
5 -0.57
6 -0.55
7 -0.55
8 -0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
5 8 9 10 11 12 rings
6 9 10 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000326500000001

> <PUBCHEM_MMFF94_ENERGY>
31.6919

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.39

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18340194272334194937
11471102 20 18410290315852673164
12236239 1 17632578249092893476
12788726 201 17630327424806939345
13675066 3 18059853982542897872
14341114 176 18409456907703553025
15196674 1 18410858759011211312
15788980 27 17704354363885478431
16945 1 18339655490567871642
17834072 33 18202559579563899773
17844677 252 18410865377260759564
18186145 218 18113052718602125264
200 152 18131350812960936995
20645477 70 18271804588466856350
21421861 104 17680426641723820682
21709351 56 18411698764119608052
221357 26 18342452664833158197
221490 88 18266182905662040139
23402539 116 18342175544810756940
23402655 69 18412262835344076606
23559900 14 18337943610813703569
2748010 2 17980491371543521832
3545911 37 18334011701334599381
4214541 1 18410858746189788345
4990 188 18273222984515676070
5104073 3 18411981351545349528
543358 83 18267589005050946290
77779 3 18410295813015140629

> <PUBCHEM_SHAPE_MULTIPOLES>
374.1
12.05
2.35
0.98
3.2
0.08
0.3
0.26
2.81
1.52
-0.5
1.17
-0.06
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.698

> <PUBCHEM_SHAPE_VOLUME>
227

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$