117459
  -OEChem-04262423223D

 48 47  0     0  0  0  0  0  0999 V2000
    3.3232    1.7436   -1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    2.4319    1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454   -3.7672    0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372   -0.0810    0.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    0.3826    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -0.0051   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985   -0.2201   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    0.5602   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6982    0.1116    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    0.1363   -1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0608   -0.4753    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    0.7206   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1358   -0.0426    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536    0.4673    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545   -1.3935    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -0.0237   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    0.6374   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266    1.3323    1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -2.5152   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113    1.4759    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211    0.0812    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -1.0992   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728    0.3421   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979   -1.3112   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9185    0.1157   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950    1.6549   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    0.2108    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3986   -0.2556    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7837    1.2025    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    0.4863   -2.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -0.9584   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0007   -1.5695    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3457   -0.1488   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    1.8052   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8948   -0.3757    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1016   -0.4752    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2424    1.0468    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753   -0.3490    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752    1.0772   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -1.4725    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -1.4942    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -1.1029   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2268    1.7219    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    0.7679    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851   -2.4507   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903   -2.4874   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    2.9638    2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -4.4584   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  1  0  0  0  0
  2 47  1  0  0  0  0
  3 19  1  0  0  0  0
  3 48  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  3  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
117459

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
12
7
71
69
21
11
27
20
17
25
43
61
35
44
36
24
42
70
62
5
38
22
47
13
3
45
74
66
68
65
67
60
56
48
40
51
31
6
23
46
34
29
15
58
10
18
49
75
53
41
76
50
59
77
33
28
16
39
32
57
52
30
8
14
55
63
37
54
9
2
26
64
4
72
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.14
12 -0.29
14 0.3
15 0.3
16 -0.14
17 0.62
18 0.28
19 0.28
2 -0.68
3 -0.68
34 0.15
4 -0.66
42 0.15
47 0.4
48 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001CAD300000001

> <PUBCHEM_MMFF94_ENERGY>
16.3539

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17560805450932868117
10316853 100 17749396940224070531
10638233 991 9871752395436901279
106641 1 17167854306050140128
125118 31 16199881596505915737
12596602 18 17846495984429715723
13073987 5 18339923723638662985
13533116 47 18411419483876498971
13685833 64 16443066114896326325
14251757 52 16630525163361024433
14252887 29 18187355494663418636
14598715 104 15051173356285411307
15183329 4 15285361704696545661
15475509 35 18189052014966787434
1768 124 18260550035217368059
20165401 70 18335983087045522059
20281389 69 17917716786533114617
20397935 70 18259988154066835607
21130983 4 16128661860271771677
220451 1 18342738537719224071
22224240 67 17989489641556110135
3060560 45 10087643741270949324
312425 54 18411982481818424107
33532 11 14851601107796178809
3663271 9 18202563991091560899
4340502 62 18410852187458261702
5104073 3 18270117903597111473
6438161 24 12901534771761889209

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
22.74
2.19
1.47
55.04
2.16
0.14
1.52
12.67
-6.24
0.65
-0.58
-0.56
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.763

> <PUBCHEM_SHAPE_VOLUME>
230.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$