40467852
  -OEChem-04252412393D

 34 37  0     1  0  0  0  0  0999 V2000
    4.4959    0.3406    0.6769 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.8991   -0.1253   -1.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -0.6050    0.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    0.5881   -0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -2.5332    0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    1.7758    1.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005   -0.1999    1.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    0.0609   -0.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754    1.9048   -0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -1.6205   -0.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570   -0.5990    0.4427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345    1.7678    0.6599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -0.2399    0.3497 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2150   -0.2473   -1.1493 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8377   -1.1831    0.4829 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0032   -0.8084   -0.7601 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1791    0.8498   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581   -0.3595   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    1.4278   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    0.7986    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    0.6472    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -1.6401    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003    0.7538    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -1.2084   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -1.0812    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -1.6820   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    0.8630   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    1.8425   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -3.0986    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003    2.0224   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643    2.4810    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874   -2.6227    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419    2.6990    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3116    1.6317    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 31  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  2  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40467852

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
7
9
2
8
10
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 -0.57
11 -0.62
12 -0.9
13 0.28
14 0.28
15 0.28
16 0.54
17 0.28
18 0.11
19 0.04
2 -0.56
20 0.23
21 0.41
22 0.47
29 0.4
3 -0.55
30 0.15
31 0.5
32 0.15
33 0.4
34 0.4
4 -0.55
5 -0.68
6 -0.77
7 -0.7
8 0.05
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 12 donor
1 2 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 10 11 22 cation
3 11 12 21 cation
3 8 9 19 cation
5 2 13 14 15 16 rings
5 8 9 18 19 20 rings
6 1 3 4 13 14 17 rings
6 10 11 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02697D8C00000001

> <PUBCHEM_MMFF94_ENERGY>
39.2508

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.315

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18341609347413777681
11132069 177 18410299099066042405
11796584 16 11891600313440453752
12107183 9 17467057566884427928
12236239 1 17822012025089563094
12251169 10 17603584119221475082
12616971 3 17530687618996136583
12633257 1 16877943853853919130
12839892 36 18334005095100600002
13214271 11 18202280312585293253
13224815 77 18259708891135211567
13583140 156 18266437885170183084
14251764 18 18187641423885205602
14341114 176 18335983060926532578
14341114 328 18261398857481341445
14787075 74 18260829353397082265
14849402 71 18115307925386121532
15099037 51 9655579608426243459
15183329 4 10303819778246646521
15375358 24 17988927751947803733
15788980 27 16587738737628250855
17349148 13 17240205442935858718
17862501 102 18040713684226838934
1813 80 16588308216496919478
18186145 218 15985109617516584812
18222031 100 16588015823607431174
19050596 39 18187087256206221293
19784866 170 18341616997183035231
19862831 5 10807934868686915279
200 152 16370721543595831015
20511986 3 17968642904887245151
20645477 70 14490192704786602664
20871999 31 10159696914964109588
22854114 59 17704355472034545981
23402539 116 18409724092865374559
23557571 272 18129679567934216861
23559900 14 18198923430065061863
26918003 58 16877946040271840945
2838139 119 17416670544604901248
2916195 48 17846207908483650520
300161 21 18409445848379095629
34797466 226 17131560534796220173
34934 24 18409167676232105743
465052 167 16008751295188866306
474 4 17749681756489274828
5104073 3 18338525127747267891
5281201 14 16486988262604064244
59755656 215 18341337687028520022
633830 44 18201714081065880812
6442390 28 18341895233733753982
7064713 232 18334294262305059167

> <PUBCHEM_SHAPE_MULTIPOLES>
396.48
11.56
1.8
1.19
0.12
0.21
-0.22
-2.35
3.69
1.16
0.27
-1.48
-0.17
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.029

> <PUBCHEM_SHAPE_VOLUME>
218.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$