33474
  -OEChem-04272401183D

 36 38  0     0  0  0  0  0  0999 V2000
    3.1866    3.0168    0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -1.6128   -0.2161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213    0.7558    0.3788 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -2.4784    0.1254 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    2.0079   -0.7469 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -0.2927   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852   -0.3256    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    0.8558   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -1.6851    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -2.1524   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628    0.7287   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    2.1603   -1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    2.0337   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -2.2823    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -3.6696   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101    1.0181    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3228   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    0.9003    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    0.2050   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679    0.4938    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -1.8053    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -1.8384   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.5930    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    3.1619   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    1.4558   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -1.9906    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -1.9445    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -3.3765    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -4.1237   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317   -4.0322   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -4.0380    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155    1.3354    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210    0.1299   -2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212    1.1255    2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153   -0.1038   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4244    0.4038    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33474

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.26
11 0.09
12 0.31
13 0.57
14 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.31
20 -0.15
23 0.37
3 -0.49
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.71
5 -0.7
6 -0.24
7 0.06
8 0.45
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
5 2 4 6 7 9 rings
6 11 16 17 18 19 20 rings
7 3 5 6 7 8 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000082C200000001

> <PUBCHEM_MMFF94_ENERGY>
67.8518

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.566

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17761784265765605743
10967382 1 18409160022057130316
1100329 8 18411131455127899850
11471102 22 18261680263886197073
11582403 64 16450039251630493357
11640471 11 17988936543661826625
11680986 33 18335144223379762850
12390115 104 17834968838169829704
12553582 1 18049450235954275399
12759256 9 18337676291542493071
12788726 201 17701526545108527399
13134695 92 18042126466305477868
13140716 1 18336542832704277714
13583140 156 16951383521086188017
14022349 108 18408604747300087096
14178342 30 18123179366944746816
14790565 3 18267318529997690276
14955137 171 18196671604655950626
15279307 12 18339367494833884173
15309172 13 18410016550363526693
16945 1 18338794516279571598
17138139 8 17626636622186862935
1813 80 18054521205288367966
19591789 44 18122906426479646310
20157964 124 18268151951733514105
204376 136 18191872433853321860
20510252 161 17548696739107161456
20645477 70 18261664888356867229
20671657 1 18410860970940480732
20739085 24 18192449479815282736
21029758 27 18117562829906552662
2255824 54 18339931419771339702
23184049 59 18337671918965241755
2334 1 18192710274824877302
23419403 2 17678158430692417252
23558518 356 17976827806857008982
2748010 2 18263934400299273982
4340502 62 18269285706823564273
474 4 18412546526387125801
58807428 26 18263911315309267016
6443956 14 18051134683578452173
7364860 26 18411418397618843340
77492 1 17989203733624711797
81228 2 17257954000255296932
8272917 22 18268721519861740693

> <PUBCHEM_SHAPE_MULTIPOLES>
385.8
6.36
3.54
1.11
3.32
1.67
0.14
-1.26
1.75
-2.96
-0.52
0.66
-0.24
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
840.533

> <PUBCHEM_SHAPE_VOLUME>
210.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$