67025184
  -OEChem-04252413263D

 38 41  0     0  0  0  0  0  0999 V2000
   -0.5249    2.5918   -0.1407 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -3.0470    0.1813 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421    0.7008   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    1.2689   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -0.7048   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989    0.5607    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079    1.6199   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -1.1473   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    0.2944    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.1509   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606    0.1442   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -0.2127   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    2.9925   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -0.5382   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -0.3883    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -1.7191    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    3.4200   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -2.5150   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237   -0.8045    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    0.7241    2.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -0.9812   -2.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107   -3.4102    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    1.8452   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    0.3511   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394   -0.5366   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    3.7206   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057   -0.6046    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -1.5775    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    4.4754   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687   -1.3337    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -2.8824   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    0.2401    2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    1.8114    2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    0.4543    3.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -0.1730   -2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -1.2685   -3.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7120   -1.8555   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -4.4772    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67025184

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 0.16
17 0.16
18 -0.15
19 -0.15
2 -0.62
20 0.14
21 0.14
22 0.16
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
38 0.15
4 0.31
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03FEB92000000001

> <PUBCHEM_MMFF94_ENERGY>
87.6929

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.498

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18409453617626806894
1100329 8 18122628512062290576
11578080 2 17629731566492576433
11582403 64 16742499560804760309
11725454 13 17026524236123147581
12236239 1 17846224392615559345
12553582 1 18337962168687037434
12596599 1 17773889613872602558
13004483 165 17979622451787406643
13009979 54 17846783974893147111
13140716 1 18122065566340364456
13911987 19 18189062052458008436
13965767 371 17052788046916806017
14787075 74 17416113117398849064
14790565 3 18193019169005603452
14844126 61 16893135501284115554
16945 1 18409174333078252860
17138139 8 17052153976673562303
17357779 13 18187928339599069284
17492 54 18263080062700492196
18219364 16 18189058766327608009
19591789 44 17904211669212162790
19930381 70 18335985380187610787
20028762 73 17984713473691775846
20645477 70 18261384607191076189
21197605 99 17615713042674025075
21330990 113 14092189750698335521
22112679 90 17418103160652036793
2255824 54 18339368585908876444
2334 1 17761499484027859572
23388829 49 18342462521192401753
23419403 2 14136299468074581289
23526113 38 17968925414766379797
23728640 28 16678650447790592275
238 59 18189318234039684855
2748010 2 18192711142645699924
350125 39 17615702060098678552
6443956 14 18335708199993956669
70251023 43 18121775032961693251
77492 1 17846226600123403865
81228 2 17757827827897514480
8272917 22 18411146857149278221
9981440 41 15977772833891242184

> <PUBCHEM_SHAPE_MULTIPOLES>
442.79
6.36
3.61
1.45
3.05
0.03
0.41
2.19
-1.52
-3.38
-0.23
2.07
-0.02
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.624

> <PUBCHEM_SHAPE_VOLUME>
228.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$