71679
  -OEChem-04262400223D

 41 41  0     0  0  0  0  0  0999 V2000
   -2.4806    0.4394    0.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    1.0674   -0.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    0.7849    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -1.1137   -0.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -1.4352    0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -3.2711   -0.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -3.8373    0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -0.4325    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    1.8800    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    0.5266   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741    2.5045   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -0.0900    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.2044   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428   -0.9192   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    2.4286    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.1144    1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    3.0206   -1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -1.8720   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -1.2855    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4960    0.1055    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    2.3980   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    2.1152   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    1.2781   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -0.3212   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.9993    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    2.8059    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -0.0758   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -1.5146   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406   -1.5422   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    3.5041    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    2.2724    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    1.9431    2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    0.9630    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047   -0.6798    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419   -0.2540    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    2.7589   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727    2.6046   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    4.1108   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -3.8484    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -4.7656   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -3.9809    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71679

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.84
10 0.37
11 0.37
12 0.72
13 0.72
18 0.72
2 -0.84
3 -0.62
39 0.4
4 -0.62
40 0.36
41 0.36
5 -0.62
6 -0.51
7 -0.71
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 6 donor
1 7 donor
4 1 3 5 12 cation
4 2 3 4 13 cation
4 4 5 6 18 cation
6 3 4 5 12 13 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000117FF00000001

> <PUBCHEM_MMFF94_ENERGY>
50.5234

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.109

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122066403231206896
12403260 363 18339070583686929577
12553582 1 17473265375328638619
13140716 1 18195529422453995843
13380535 76 18335980943144093859
13583140 156 17168699872681333329
14178342 30 18340769221841081961
15442244 35 17908988708048243971
15490181 8 18337971063442650371
16945 1 18409740572660111803
192875 21 18338226167436662837
193761 8 17544755625893060468
19591789 44 17978512258565812339
200 152 18270668857822698869
20510252 161 18127135388079554992
20645476 183 17899423266045084582
21501502 16 18197778804496336331
21524375 3 18272653497142099087
2334 1 17834397100232538839
23402539 116 18200865275079358637
23419403 2 16471445329773037400
23557571 272 17275113833601704769
23558518 356 18341909471576246215
23598291 2 18056478340349309151
2748010 2 18048598114384311188
305870 269 18340491049651666424
3060560 45 18335977644756514214
352729 6 18266464402045353018
43471831 8 18410853231119672410
474 4 18408892823673277649
58051976 378 18342172284835926335
6992083 37 18261388988068761200
7364860 26 18197216949279800371
7832392 63 18124885555651216617
81228 2 17478043225533691739

> <PUBCHEM_SHAPE_MULTIPOLES>
335.56
6.29
3.81
1.05
1.32
1.98
0.02
-1.37
0.26
-1.26
-0.19
0.14
-0.73
-1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.139

> <PUBCHEM_SHAPE_VOLUME>
190.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$