10176607
  -OEChem-05072423333D

 32 34  0     1  0  0  0  0  0999 V2000
   -3.2864   -0.0423   -0.9580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    0.4600   -0.1730 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9108    0.6886    0.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064    0.3459   -0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6703    1.7868   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.0990    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -0.4438   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    1.8115    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -1.1221    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -1.2559   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    0.0876   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -1.2324   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    0.9894    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -1.5804   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576   -0.5918    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    2.5355    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    2.0053   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    0.9478    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -0.0716    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   -1.3965   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -0.6436   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   -0.2103   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    2.5784   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148    2.0235    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -2.0197    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -0.9837    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -2.1428   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820   -1.3536   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -2.0084   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    2.0290    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -2.5928   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -0.8118    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10176607

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.9
10 0.27
11 0.1
12 -0.15
13 0.16
14 -0.15
15 0.16
2 -0.84
22 0.36
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
4 0.27
7 0.37
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
009B485F00000001

> <PUBCHEM_MMFF94_ENERGY>
43.2086

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339635642875676564
10618630 7 18409450284304813460
11127187 94 17168144568186618499
11132069 177 18201430406860361286
11543360 7 15864361271760184694
11615757 297 17775565347081793576
12032990 46 18409732858977787614
12251169 10 17846501451880567087
12916754 54 18273214179500474654
12932764 1 17632567254303825804
13296908 3 18408884014447167316
13693222 15 18342176656779986166
14144814 61 18273494555107878286
14252887 29 18202293502066200022
14289901 80 18413105056940200488
14943859 89 13039190303164365374
15309172 13 17704354359522166927
15375358 24 18334006186069187607
15375462 189 17988925595499707322
15653759 3 18335704892879421768
16945 1 18339084894486330997
17844478 74 18411141316129984312
18186145 218 8646774395496132040
19107657 162 18260551121221134162
19141452 34 18412549842761319603
19422 9 18131356297402065282
200 152 17988633104290565581
20201158 50 18260830405648407859
20279233 1 18186238428781857499
20281407 28 18408888438131619813
20281475 54 18337117859889470209
20645477 70 18271796870215342847
20671657 53 16877663491168347029
21061003 4 18412266159707097761
21501925 9 18408602582525709044
221490 88 18339084783518846638
22485316 2 18411134736266350159
22854114 59 18202279225726445720
2306618 200 17988360360803403057
23402539 116 18113611283805400542
23557571 272 17676476229526261340
23559900 14 18260821554269287442
25610 137 18410295826195740468
26918003 58 18261106370282187554
2748010 2 18269269071787752444
2871803 45 18334571326250506806
3082319 5 13479134622374351395
4921388 177 15936422130094499387
5104073 3 18340763737679178120
57812782 119 18259982665251274136
633830 44 10737552904489001579
81228 2 18114464436004291125
83771 10 18411702097077286065
9709674 26 18409451345357414534
9882013 296 18060702809688050470

> <PUBCHEM_SHAPE_MULTIPOLES>
293.75
7.86
1.69
0.92
2.78
0.29
0.15
-2.93
0.75
-0.04
-0.07
-0.73
-0.09
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.507

> <PUBCHEM_SHAPE_VOLUME>
163

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$