15334712
  -OEChem-10101914563D

 54 53  0     1  0  0  0  0  0999 V2000
    0.9016    0.3058   -1.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -1.3460   -0.4485 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -0.7099    0.1481 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9900    0.6171    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -1.0912   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153   -1.8187    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    1.8538   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -0.0445   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -0.8468    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095   -0.5977    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -0.3124   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802    0.1924    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    3.1438    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820   -1.1015   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -3.1824    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   -0.6174   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9419   -0.4127    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5335    1.6489    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    4.3194   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054   -0.5699   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    0.8243    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    0.4891    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444   -2.0017   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -0.3127   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -1.5236    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -1.9126    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    1.7038   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    1.9694   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    0.9898    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730   -0.0310   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304   -1.8937   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -0.8382    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5412   -1.6430    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804   -0.6056    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    0.7469   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -0.3662   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8014    0.1773   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -2.1245    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452    3.3604    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    3.0193    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -1.0142    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -2.1635   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -3.6177    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209   -3.8763    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163   -3.1163   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8333    0.1466    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0705   -1.4502    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8903   -0.4053    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2669    1.7186    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4741    2.1925    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7760    2.1792   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.1458   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    5.2329    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168    4.4867   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 37  1  0  0  0  0
 13 19  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15334712

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
18
69
5
23
33
60
12
61
63
51
34
25
6
45
22
67
48
49
28
44
20
70
15
37
10
58
17
64
7
35
19
59
39
26
52
21
14
72
55
11
38
68
8
57
13
53
29
50
56
16
42
71
54
62
66
46
31
9
43
40
2
32
24
41
47
30
4
3
65
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
14 0.06
16 0.57
2 -0.73
38 0.37
5 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00E9FD3800000001

> <PUBCHEM_MMFF94_ENERGY>
10.3519

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.016

> <PUBCHEM_SHAPE_FINGERPRINT>
125118 31 18272938194304689657
12596602 18 18334858329599012971
12616971 3 18202272602792176959
13167372 99 18272371923919204481
13533116 47 18333450932507445098
13785724 45 18126571115820129422
13878862 14 18339623612398123885
14251764 38 18342746187025043993
14251764 75 17977665643208108444
14347332 77 8285939951364869151
14429380 56 18340756118697565957
15348495 7 18333734645689722443
15475509 35 17023168393792090826
17810953 82 18341613784437332164
19427546 62 18343303712033752911
20281389 69 18408887322389675677
20645477 70 9871477521407725220
21150785 3 8141787409753016867
21315763 129 18340486660638487233
21315763 28 18341331120287027715
21315764 268 18335416851214623133
21641784 216 15697735752464903979
31174 14 18334282181342835990
33382 64 11097850787816796261
465052 167 12757147969821696658
5104073 3 18335994146675025691
6025842 7 9295287253423160778
68570916 9 18271805774663793807
8988823 20 18409448085355638238

> <PUBCHEM_SHAPE_MULTIPOLES>
380.16
19.06
3.56
1.05
41.04
4.1
0.1
0.47
-5.79
-8.89
-0.65
-0.69
-0.14
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.668

> <PUBCHEM_SHAPE_VOLUME>
240.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$