9903898
  -OEChem-04262410493D

 38 39  0     0  0  0  0  0  0999 V2000
   -0.4500   -1.1397   -1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -0.3218    0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -1.2427   -1.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -0.3655    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -0.1178    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -1.0123    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903    1.3602    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -0.6037   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278   -0.7230   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    1.9351   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -2.0831    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    2.0736    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -1.5422   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    3.2874   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634   -2.9022    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    3.4259    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -2.6318    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    4.0327   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -0.6966   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3964   -0.6040    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3628   -0.1284    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -0.2099    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    0.1009   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    1.3817   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -2.3034    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    1.6088    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904   -1.3351   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    3.7595   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -3.7513    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    4.0061    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    0.0916    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903   -3.2704   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    5.0853   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5119   -1.6833   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5974   -0.0823   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2465    0.9465    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1624   -0.6280    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3970   -0.3289    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9903898

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
25
20
33
16
7
26
19
13
29
6
23
17
24
11
10
32
28
8
22
27
5
12
18
3
15
14
2
4
21
9
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.78
2 -0.43
20 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.37
32 0.15
33 0.15
4 -0.49
5 0.35
6 -0.14
7 -0.14
8 0.57
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 donor
6 6 9 11 13 15 17 rings
6 7 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00971F1A00000001

> <PUBCHEM_MMFF94_ENERGY>
53.3344

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 15478993609008717184
12553582 1 18338786819440383446
12616971 3 17988928882173211283
12788726 201 18046908178293610002
13052359 8 17471280761008492948
13134695 92 18409727352718964141
13140716 1 17978219784061448504
13533116 47 18335988679329584443
13590594 115 18338527326554570081
13878862 14 18337934767745365821
13955234 65 18265339580575910529
14347329 18 16084441529774756885
14466204 15 18123192308255865513
14739800 52 17202475774949968849
14950920 106 18193870157240876443
14955137 171 18270976669001207591
15042514 8 17907298754027976498
15420108 30 17772169054806550226
15664445 248 18200329744577093478
15806764 133 17895183399348865845
15842332 3 17844234336852055247
17818456 19 17775008955960242929
17868525 174 18337106762111137825
17980427 23 17274241929391191847
17980427 26 17699552942937471636
1813 80 18270971137030388030
18785283 64 18116432742000395096
20832881 197 18188489065165938115
21033648 29 16987140631812889003
21041028 32 18340768139667598005
21049683 271 18188220865700829348
21344244 78 18200863042044414665
21524375 3 17692235757220038652
22182313 1 18190435243232810709
2255824 54 18339077206510727863
22849341 161 18271821076967293507
23419403 2 18192965211309728540
23558518 356 17834388295492066662
23559900 14 17530973522928349279
23598288 3 17617361901966700866
283562 15 18046068155873761610
3091708 16 9645821459915070312
312423 11 18129656547537758015
314173 41 18410579465546298719
3380486 145 17838290252300927032
4409770 3 17613710419328867405
474 4 18120365725442628857
5895379 119 16628868122176650665
6049 1 17894898642932582445
621550 5 17822011948128415863
6442390 28 17399250023348059763
6786 2 17612043972191755020
7164475 11 17975417915297154734
7364860 26 18270397320909732900
7495541 125 18187936092363672211
81228 2 18051139086135922690
9841814 1 18334565841566577947
9981440 41 17692522734107930489

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
8.91
4.4
1.3
19.06
4.93
0.05
-7.32
-1.73
-5.69
-0.46
-0.02
0.14
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.537

> <PUBCHEM_SHAPE_VOLUME>
227.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$