3835861
  -OEChem-04192413113D

 36 38  0     1  0  0  0  0  0999 V2000
    1.7887    2.2199    0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    3.9861    0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -1.9856    1.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    2.5623   -0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -1.8879    0.3495 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7676   -0.9362   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -1.5578   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    0.5070    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -0.0855    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    0.8887    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -3.3439    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    0.3496    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    1.7079    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -0.6171   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    2.5944    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709   -1.0766   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -1.0896    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    2.1813    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -1.9988   -1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -2.4181    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -1.7465    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -1.0306   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -1.1955   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -2.1150    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -1.9154   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    1.1831   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    0.6509    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -4.0208    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -3.5424   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -3.5905    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -0.7321   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -0.7636    2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    4.5995    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    4.3214   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -2.3777   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -3.1364    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  2  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  2  0  0  0  0
  4 18  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3835861

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.62
10 0.17
13 0.07
15 0.41
16 -0.15
17 0.16
18 0.48
19 -0.15
2 -0.9
20 0.16
3 -0.62
31 0.15
32 0.15
33 0.4
34 0.4
35 0.15
36 0.15
4 -0.56
7 0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 acceptor
1 4 acceptor
3 1 2 15 cation
6 1 9 10 12 13 15 rings
6 3 14 16 17 19 20 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
003A87D500000001

> <PUBCHEM_MMFF94_ENERGY>
63.5174

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.545

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340208484165070046
10967382 1 18122624946769741572
1100329 8 18121213173649701905
11578080 2 17345451847546569761
11680986 33 18411976927718828672
116883 192 18411695496039521861
12553582 1 18411141376375980226
12715332 25 18053659170807510737
13140716 1 18338511924774907578
13911987 19 17758108585635766820
14178342 30 18338500968476989312
14790565 3 17688326993595168437
15042514 8 18194122906553293515
16945 1 18194682802779543084
19591789 44 17546165203556681937
20028762 73 18057599868601709399
20645477 70 17975681007544793751
20739085 24 17757285034484277553
21501502 16 18409165472470836078
21524375 3 17545602249303187440
2255824 54 17980203302984987830
23184049 29 18337388232476311330
2334 1 18410855469029306770
23419403 2 17179057246587928740
23558518 356 18114186371120473608
23559900 14 18196646299404643610
23598291 2 17627234799161267735
23728640 28 17617088114665004266
238 59 17184145949552024823
2748010 2 18341040887370996556
3084891 72 17763175848006834813
3091708 16 9137211565671583704
34934 24 18337389327639996992
352729 6 18053102826376653742
54173680 148 18266460906120821970
58807428 26 16971109563068991792
6138700 20 16106422763620124734
77492 1 17270618093969921911
7832392 63 18339360764683603632
81228 2 18265318517718635104
8272917 22 18051419766660117711
8809292 202 18120939399913544538
9709674 26 18126000456347410926

> <PUBCHEM_SHAPE_MULTIPOLES>
391.67
5.89
4.27
0.9
1.57
2.05
-0.02
-4.17
-0.14
-0.61
0.04
-0.61
-0.46
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.708

> <PUBCHEM_SHAPE_VOLUME>
206.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$