60100453
  -OEChem-04192418063D

 28 29  0     0  0  0  0  0  0999 V2000
   -1.2945   -0.4066    2.1818 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -0.3963   -0.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    3.1761   -0.0341 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -0.3193   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -0.3217   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    0.8629   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -1.5400   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976    0.7710   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371   -1.5244   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037   -0.3662    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -0.2801   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472    1.9993    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -2.8157   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974   -0.3692    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -0.2833   -1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468   -0.3277   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    2.1411   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111   -2.4803   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -0.2451   -2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    2.5714    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    1.7371    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    2.6320   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -3.3706   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -2.6450   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -3.4278    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769   -0.4038    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078   -0.2509   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320   -0.3300   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 17  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60100453

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 0.19
11 -0.15
12 0.14
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 0.48
18 0.15
19 0.15
2 -0.62
26 0.15
27 0.15
28 0.15
3 -0.56
6 0.07
7 -0.15
8 0.17
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 4 6 7 8 9 rings
6 5 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
03950F6500000001

> <PUBCHEM_MMFF94_ENERGY>
46.4522

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18269002989921258388
10967382 1 18411135878864723116
10980938 120 18411134783521488076
11471102 20 18410006671564134796
11640471 11 17559699375967661233
116883 192 18125156026636748740
12236239 1 17632297886755507087
12553582 1 18268435624921162126
13140716 1 17979631557033814856
13581323 91 15140951889889616283
14178342 30 18055619866312165546
14817 1 14529248792087023465
15042514 8 17329992391832262402
15219456 202 18113335340525086071
15309172 13 18194123147092534980
16945 1 18339078306032729708
1813 80 17914914036625312254
18219364 16 18120097444225689000
19049666 15 17895185559221406429
20361792 2 18343017744584073359
204376 136 18122342643244371800
20645476 183 17845650494927787711
20645477 70 18410000023097575383
21501502 16 18267309720724100556
21639500 275 18267575986947199253
22112679 90 17346602962757844707
23419403 2 17107841766988239608
23493267 7 17386000711066069128
23526113 38 18113609101761554289
23559900 14 17022900117128781254
23598291 2 18060698394757121791
25 1 18263921201632736188
2748010 2 18338224956487812388
474 4 17985258827316646568
54173680 148 17618785756681577086
63268167 104 18343018942779533425
77492 1 17704354381271277231
81228 2 18117556223951809504
84936 182 17700970208967021769
9981440 41 15690097715691205448

> <PUBCHEM_SHAPE_MULTIPOLES>
332.62
5.96
2.53
1.18
1.77
0.94
-0.24
-1.53
0.41
-2.91
0.09
1.2
-0.18
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.387

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$