1548912
  -OEChem-04172423483D

 40 42  0     0  0  0  0  0  0999 V2000
   -3.2267    2.3222    0.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.8647    0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269   -0.2451    0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565    0.0505    0.6485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -1.9349   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943   -0.4479   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -2.1382   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660    0.2846    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   -1.3670    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    1.1444    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    0.8771    1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121    0.7884    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275   -0.7804    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.5979   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    0.1444   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -0.5812   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    0.9451   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    0.8582   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    1.5461   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434    1.3195   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972   -1.5188    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   -2.4028   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159   -2.4295   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938   -0.0142   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040   -0.3149   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545   -3.2052   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   -1.7964   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408    1.3544   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249   -0.0716    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038   -1.7749    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -1.4839    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197    0.7734    2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    0.6237    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -1.3334   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    1.1542   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    2.4649   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    1.0189   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    2.0458   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -2.2966    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -1.4890    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1548912

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.62
11 -0.14
12 -0.15
13 0.08
14 0.03
15 0.08
16 -0.15
17 -0.15
18 -0.18
19 -0.15
2 -0.36
20 -0.15
21 0.56
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.66
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 2 3 13 15 21 rings
6 13 14 15 16 19 20 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0017A27000000002

> <PUBCHEM_MMFF94_ENERGY>
53.8602

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16558454354320870634
10447042 23 17603583011536748178
12107183 9 17833835967176735520
12236239 1 18410013238516272191
12410352 35 18410292518807295414
12523318 42 17989199348178227203
12596602 18 18131630076441025200
12616971 3 18335995202593440945
12633257 1 17632028515191608035
12839892 36 18131632257551480846
13167823 11 18408610257542505386
13782708 43 15554186795650432940
14081887 123 17203337684528119707
14251752 14 12252175260955567784
15099037 37 17561089098725453493
15183329 4 16370996391411682017
15188451 53 18272921713771200694
15788980 27 17458065975482648781
17349148 13 18410301314863004558
17357779 13 16660362575928205188
17857418 61 18408038507322433240
18186145 218 15647053806578943037
18222031 100 18261676983243261454
19489759 90 18131632262094094729
200 152 18260548926519187037
20028762 73 18411131408269030874
20511986 3 18337657681217233699
20621476 91 16988549256252278759
20645477 70 17167870789585482872
20775530 9 17053014907653986919
21033648 29 15051450462183038202
21065198 48 18412267229317406668
21304303 282 17841425930926308841
21728266 224 18272649052183101075
23402539 116 17967534549600384677
23557571 272 16988300676351285129
23559900 14 18200582713745201105
32948 21 13045939105941914244
339767 52 18272082816527334335
4098825 35 18040987446212549791
439807 62 18191584362666993143
469060 322 16558449951589385709
5161694 15 15574718023066449991
5283173 99 17313654967334753685
559249 180 18335417903460004825
573450 72 18342461417607294481
5924683 9 18341892970195928433
59682541 52 17096343134641406223
59755656 215 14996288033186086697
602551 16 17203330056608362150
633830 44 15719392875582967453
6442390 28 14764347162980988500
67856867 119 18339924930197646456
7495541 125 17561359612861053896
90127 26 13686032955272848497

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
13.23
2.05
1.41
2.57
0.4
-0.02
5
0.5
-0.67
-0.11
-0.66
-0.23
-2.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.392

> <PUBCHEM_SHAPE_VOLUME>
225.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$