610518
  -OEChem-04182408073D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.0280   -1.0434   -2.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    2.4390    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -0.3290   -1.7032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.4437    0.8911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    1.3141   -0.0421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -1.0234    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -0.7049   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484   -0.0321   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -0.0259    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -0.1065    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -0.7028   -1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -2.3537    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -0.3594    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843    0.3181   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    0.1768    1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140   -2.6870    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -1.6900    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    0.5984    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755    0.5273    1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    2.4252   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    3.7028   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -0.2946   -2.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -3.1394    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    0.3487    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987    0.3728   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.1283    2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -3.7231    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    1.5030   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253   -1.9512    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    0.8712    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    0.7459    2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    3.8724    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    4.5459   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    3.6351   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
610518

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.18
11 0.63
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.57
21 0.06
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
29 0.15
3 -0.55
30 0.15
31 0.15
4 -0.63
5 -0.55
6 0.09
7 0.36
8 0.12
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
000950D600000001

> <PUBCHEM_MMFF94_ENERGY>
69.1146

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17475840500396170989
10319926 262 18339632370553455922
10646746 165 18412263909207284784
11595378 159 18041000626401674416
11640471 11 17604442794594801285
11725454 13 17916849240970874622
12107183 9 17827907435272035618
12173636 292 18336821992430007919
12236239 1 17386005121712665083
12403259 415 17846785113539021856
12403814 3 17916864754413937871
12507560 40 18343301453466030062
12596599 1 16660369168724337642
12596602 18 17386010623570805832
12788726 201 18042702752237919923
12892183 10 18335973242852931050
12930653 34 18410007719684335266
13009979 54 17676777577242699578
13583140 156 18201705263682937314
13965767 371 17390229217748201605
14178342 30 18259985946575114018
14289901 80 18334581265226732202
14739800 52 18118401985339762304
15961568 22 18049438438106966016
173720 79 17749670689181641481
17876694 64 17749682864976121821
18186145 218 16343702145081684246
18219364 16 17131829897743356666
18915476 22 17131281146899231319
200 152 16153978161896966235
20510252 161 18412269411044515001
20600515 1 18125740104098885747
20645477 70 16702030747012232822
21033648 29 17703781531740012016
21065201 7 18411426107190894578
21304303 282 17973974338218237957
21427221 339 17677889020526832040
21591340 35 16974488370681001528
21650355 55 18264207096542536955
22182313 1 17775014470539995172
2297311 6 18337966691298078178
2306618 200 17676474065136738663
23402539 116 18341045320004119015
23493267 7 18341895156365794482
23557571 272 18342472434098110421
23559900 14 18340498755255954206
238 59 16557892412909413908
350125 39 17903934262023071323
469060 322 17845072147247526719
6913067 236 17917419994927729231
7097593 13 17896305923042194050
77492 1 17385731325989637087
7808743 9 18335992964979322276
81228 2 18267611086016008763
84936 182 17404299603777322321
90316 7 18337112366789744779
9925002 15 17197125667116575445

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
8.72
2.86
1.5
6.34
2.54
-0.54
1.25
2.6
-5.25
0.1
1.44
-0.36
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.953

> <PUBCHEM_SHAPE_VOLUME>
216.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$