5578
 OpenBabel05082101303D

 39 40  0  0  0  0  0  0  0  0999 V2000
    3.7117   -1.9476    0.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    2.4549   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    0.8003    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099   -0.0507   -0.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    0.4809    1.5764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602   -1.2551   -2.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269    1.1400    1.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -1.4167   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -0.8309   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -0.7291   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    0.5533   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401   -1.6673   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -1.1194    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    1.1012   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    0.2648    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -0.6622   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691   -0.1469    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    0.4913    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560   -2.3041    1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    3.2373   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998    1.6060   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -1.3663   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -2.4775   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.1645   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -2.7474   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -0.1798    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -1.2145   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -1.2002   -2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -2.8442    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -1.4135    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -2.9598    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    3.0973    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    3.0611   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    4.2885   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796    2.6623   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    1.3220   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7801    1.4647   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815    1.5630    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1295    1.1747    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 17 26  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
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5578

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.14
11 -0.15
12 -0.15
13 0.08
14 0.08
15 0.08
16 0.41
17 0.16
18 0.72
19 0.28
2 -0.36
20 0.28
21 0.28
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
3 -0.36
38 0.4
39 0.4
4 -0.62
5 -0.62
6 -0.9
7 -0.9
8 0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 donor
1 7 donor
4 4 5 7 18 cation
6 4 5 10 16 17 18 rings
6 9 11 12 13 14 15 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>
9

>  <PUBCHEM_CONFORMER_ID>
000015CA0000000D

>  <PUBCHEM_MMFF94_ENERGY>
104.6593

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.604

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18131346423705041271
10382601 240 18408322220436190624
10688039 33 17822578213813017869
10906281 52 18120664793444660972
10980938 120 18410571799546023046
11578080 2 17699247119590518241
11640471 11 17917167060277329409
12236239 1 18130791174026452111
12553582 1 18263360296485128930
12633257 1 17895467137235310144
12644460 14 18260263062597486058
13009979 54 18059857263734790994
13134695 92 18260542320922796108
13140716 1 18047469217134043504
13583140 156 18114744953424496451
13675066 3 16805038510449653727
13965767 371 17051077112487056545
14178342 30 18051393365538146106
14739800 52 17345169281874766168
14790565 3 18118973726822272148
1601671 61 18410578422491361452
17349148 13 18059848493712207623
17492 89 18202284736144107159
17980427 23 17632281385322415657
1813 80 18267592295439611094
192875 21 18342725317725457783
20645477 70 18041547079718456174
20715895 44 17769383721540272585
20739085 24 18409455752299263294
21033648 29 17385991897777191549
21041028 32 18190174599195216132
21421861 104 18187640263916975344
21665062 11 18408893940079989844
23184049 59 18410295795967302799
23557571 272 16128382618335046943
2748010 2 17334488308021571158
341906 21 16989120946131649778
3472631 163 17060627694067337129
474 4 18411421756135426323
5104073 3 18412543223625944947
633830 44 18343025475472777110
7064713 232 17631454466963786865
7615 1 18130219458477283559
77492 1 18130785685221947191
9981440 41 17549244282844230648

>  <PUBCHEM_SHAPE_MULTIPOLES>
394.64
9.58
2.56
1.4
4.26
1.28
-0.13
0.33
-2.54
-3.02
0.01
1.35
-0.44
-2.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
840.34

>  <PUBCHEM_SHAPE_VOLUME>
219.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
