68918241
  -OEChem-04232421113D

 71 74  0     1  0  0  0  0  0999 V2000
    0.6209    0.1741    1.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    3.4275    1.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    0.6715    0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.1288   -0.4064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    1.1147   -1.0132 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4316    0.3742    1.2569 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4797    0.7490   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    0.8992    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.5678   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -2.0670   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -1.1901   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -3.7449   -1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -1.5434   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266    2.6182   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -1.1244    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -2.9246   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    0.5408    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    0.8794   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902   -0.3877    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470    0.6452    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997   -4.1073    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937   -4.3806   -2.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    3.0012   -2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -1.3914    2.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025   -0.1163    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    1.9376    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    4.4916   -2.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -2.8794    3.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    2.1815    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241    1.1718    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    4.4186    1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    0.5487   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842    0.9210    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    1.3609   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -0.2965   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303    0.3757    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.9593    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968   -1.7883   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -1.9141   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -3.4368   -2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541   -4.8033   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    3.1919   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    2.9259   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -1.6633    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147   -1.5476    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -3.4169    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -2.8959   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    0.6431   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    1.9490   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -4.0564    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352   -3.5392    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -5.1550    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -4.0500   -3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -4.2706   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   -5.4476   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    2.7400   -2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    2.4486   -3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   -1.0069    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -0.8750    3.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -0.8933    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    2.6886    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    4.7884   -2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    4.7491   -3.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    5.0776   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -3.2962    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -3.0535    4.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -3.4258    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370    1.3790    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243    5.3460    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    4.6249    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    4.1608    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 24  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 27  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 28  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 30  2  0  0  0  0
 25 60  1  0  0  0  0
 26 29  2  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68918241

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
48
24
15
44
27
36
59
10
70
57
31
37
9
42
23
38
35
39
47
62
58
53
19
20
46
45
30
60
8
6
63
65
25
43
68
33
29
40
7
18
61
21
67
22
17
3
69
13
71
11
54
52
32
56
5
34
14
51
66
64
28
16
55
2
26
49
50
41
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.18
11 -0.33
13 -0.18
16 0.18
17 0.57
18 0.32
2 -0.36
20 -0.15
25 -0.15
26 -0.15
29 0.08
3 -0.66
30 -0.15
31 0.28
4 0.05
5 0.3
6 0.3
60 0.15
61 0.15
68 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 27 hydrophobe
1 28 hydrophobe
1 4 cation
3 9 21 22 hydrophobe
5 3 5 6 7 8 rings
5 4 11 13 19 20 rings
6 19 20 25 26 29 30 rings
6 9 10 11 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
041B9BE100000001

> <PUBCHEM_MMFF94_ENERGY>
72.3724

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.92

> <PUBCHEM_SHAPE_FINGERPRINT>
10653451 467 16463599146035766976
10940486 97 18412833499560058428
11049842 53 18272104776905823438
12173636 292 18272090526114911125
12293681 160 17181374128125355540
12422481 6 17906156365979419378
12553582 1 17550951828881977391
12786520 15 17752223707435816644
12788726 201 18051701245520339223
13583140 156 17458054967655607725
13617811 41 18342746260540121725
13726171 33 17696501810754445720
13911987 19 18339930432936755741
14251757 5 17910979124489229877
15021287 119 18113332003673100936
15230672 131 18270690762636541486
15297060 5 17914640296420913000
15842332 3 18262513822654565164
16110190 28 18195224656550784050
16991981 162 17837245874799740637
17818456 19 18413103953012539456
18785283 64 17835545738382009873
19319366 153 17754462570459418019
20739085 24 18191031092946611016
21033650 10 17687782692785165356
21133410 221 15672049734933475266
21133410 230 16823902535337587538
22907989 373 18125157388631745703
23366157 5 18049178678636955735
23559900 14 17623861123903996183
238918 7 17254530726927266716
3298306 158 17916866794729079743
338550 245 18412829071058716870
3493558 16 16620384066907000211
38570 142 17607274179382598196
469060 322 13408477926457034171
50150288 127 17976288994139834843
5265222 85 18272943743338859846
550186 83 17899141520891843090
6700243 42 16979315707862762316
7064713 232 18200010864482450922
9981440 41 18128248983801867817

> <PUBCHEM_SHAPE_MULTIPOLES>
616.26
9.93
6.26
2.62
1.94
0.52
-0.16
-5.12
-4.49
-1.92
2.75
3.82
0.08
-7.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1299.753

> <PUBCHEM_SHAPE_VOLUME>
349.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$