439693
  -OEChem-05092414243D

 35 37  0     1  0  0  0  0  0999 V2000
   -2.2932    0.2837   -0.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543   -2.4994   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    2.1752   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335    1.3014   -0.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    0.2544   -0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661    2.0341    0.4677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -1.4133   -0.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -1.4284   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -0.5377   -0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8907   -1.1501    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355   -1.3077    0.5632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5755   -0.0936   -0.3281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1308    1.0977    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -0.1582   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    0.9504    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    1.5817    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    1.0262    0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0792   -0.2531    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -1.8632   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -1.3034   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   -0.4602    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -2.0894    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0271   -1.3881    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261   -0.3258   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373    1.4286    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965    0.8549    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    2.1683    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313    1.8552    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623   -2.3875   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -2.0787   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464   -0.0633    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -0.5027    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    2.9216    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189   -2.8021   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.1509   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439693

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
19
13
15
6
20
21
3
24
12
7
8
11
25
5
4
17
9
10
14
1
23
22
16
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
11 0.28
12 0.28
13 0.28
14 -0.07
15 0.05
16 0.04
17 0.46
18 0.25
19 0.44
2 -0.68
27 0.15
29 0.4
3 -0.68
30 0.4
33 0.4
34 0.06
35 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.53
8 -0.7
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 7 donor
3 5 6 16 cation
3 7 8 19 cation
5 1 9 10 11 12 rings
5 5 6 14 15 16 rings
7 7 8 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B58D00000002

> <PUBCHEM_MMFF94_ENERGY>
38.5037

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.016

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18119814857042346339
10608611 8 18410570729914686281
10616163 171 18266745859863176671
1100329 8 16608851233608636379
11405975 8 18334010566825124922
11471102 20 18413103953049215756
116883 192 18196657298241025092
12500047 106 18411414021083910035
13296908 3 18410575093316635362
13583140 156 17631720681726398811
13675066 3 18201714072185834688
13760787 19 18261114084206896900
14790565 3 18122067769706995172
14965852 173 18410855507937310987
15196674 1 18411418423314820058
15219456 202 18409730668370490723
15375358 24 18341890758013509831
15442244 35 18341616958233054057
16945 1 18200872984840982384
17834072 14 18341328920535583762
18186145 218 17749385949343892734
200 152 17988354992484536551
20281475 54 18408884057386284238
20645477 56 18408887339379803241
20645477 70 18201719513930790318
21267235 1 18412554205677906994
21421861 104 17897158014452013362
21501502 16 18335140942219609111
221490 88 18337960081527954602
23402539 116 17603575353114122364
23559900 14 18339359644166923522
26918003 58 18412257307758200418
296302 2 18335704965878035096
335352 9 18267303131811498871
34934 24 18340761559650911698
4214541 1 18410573981315452273
4921388 177 16660937663543698659
5104073 3 18410572898593310984
543358 83 18338802195717981234
633830 44 17458346342389465194
77779 3 18408042926627502999
81228 2 17981624670898566752
8809292 202 18334577923425515323
9709674 26 18336269045265872323

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
8.91
2.23
0.84
1.03
0.14
0.04
-0.09
-0.11
0.66
-0.09
-0.05
0.01
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.587

> <PUBCHEM_SHAPE_VOLUME>
190.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$