123546845
  -OEChem-07212422533D

 72 76  0     0  0  0  0  0  0999 V2000
   -1.2265   -0.6400    0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    0.9946    0.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    3.2460   -2.2790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    0.2576   -0.2772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8059   -1.7888    0.2451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0400    0.1811    0.5654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -2.8634   -0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4501    0.6501   -0.6947 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734   -1.2963    0.4937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    2.8187   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    3.4065   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303    2.3004   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308    2.8440    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481    2.5784   -2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    4.0208   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891    1.6015   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    3.4548    1.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    4.0335    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    2.2434    2.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216    2.2974    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8801   -0.3805    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0765    1.5274    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7856   -2.7057   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -3.2389   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -2.3299    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124   -3.9904   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -4.5235   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -1.5426    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014   -4.8992   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -1.6287    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -1.3783    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -2.6935    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -0.3094    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -2.6115    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -0.2272    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    0.2112    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570    0.4744    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773   -0.1556    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284   -0.4871    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8599    0.8887   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3267   -0.3401   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    3.5734   -3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525    2.3635   -3.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    4.4712   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    3.4873    2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    4.5022    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    1.1844    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    2.3028    3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    2.7719    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0938    3.3770   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0082    1.9855    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7023   -2.2144    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -1.3538    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -4.2953   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -5.2425   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -3.5830   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558   -5.8995   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -3.6677    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567    0.5976    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -3.5151    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    0.7618    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0597    0.7930    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9418   -0.8389    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471   -2.1836    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627    1.5085    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6140   -1.5200    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9613    1.6775    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3972    1.2379   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3588   -0.0133   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2803   -0.4858   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7461   -1.3128   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8472    0.0059   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  2  0  0  0  0
  2 38  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 42  1  0  0  0  0
  4 16  2  0  0  0  0
  4 21  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  5 52  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7 24  1  0  0  0  0
  7 30  1  0  0  0  0
  7 56  1  0  0  0  0
  8 36  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 31  1  0  0  0  0
  9 38  1  0  0  0  0
  9 64  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 20 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 29  2  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 29 57  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 58  1  0  0  0  0
 33 35  2  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 37  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 37 39  2  3  0  0  0
 37 65  1  0  0  0  0
 38 39  1  0  0  0  0
 39 66  1  0  0  0  0
 40 67  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
 41 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123546845

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
81
31
86
90
20
27
59
82
36
89
58
65
51
64
32
76
17
8
91
78
68
60
28
70
46
13
85
80
49
24
44
22
52
55
74
26
23
69
42
75
39
5
15
4
16
66
21
3
9
63
77
7
88
67
41
38
43
40
10
6
35
30
33
57
84
53
87
29
79
92
2
61
56
50
47
18
37
83
62
48
73
14
25
71
34
72
45
19
11
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
60
1 -0.57
11 -0.15
12 -0.05
13 -0.14
14 -0.3
15 -0.15
16 0.36
17 -0.15
18 -0.15
19 0.14
2 -0.57
20 -0.15
21 0.72
22 0.16
23 0.1
24 0.12
25 -0.15
26 -0.15
27 -0.15
28 0.09
29 -0.15
3 0.03
30 0.54
31 0.12
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.41
37 -0.29
38 0.62
39 -0.14
4 -0.62
40 0.27
41 0.27
42 0.27
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.6
50 0.15
51 0.15
52 0.4
53 0.15
54 0.15
55 0.15
56 0.37
57 0.15
58 0.15
59 0.15
6 -0.62
60 0.15
61 0.15
64 0.37
65 0.15
66 0.15
7 -0.55
8 -0.81
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 acceptor
1 5 donor
1 7 donor
1 8 cation
1 9 donor
4 4 5 6 21 cation
5 3 10 11 12 14 rings
6 10 11 13 15 17 18 rings
6 23 24 25 26 27 29 rings
6 28 31 32 33 34 35 rings
6 4 6 16 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
994

> <PUBCHEM_CONFORMER_ID>
075D2CDD00000001

> <PUBCHEM_MMFF94_ENERGY>
130.044

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.215

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18410007715889910624
10290309 65 18121208793606226511
10454371 7 18413392021412785340
10669705 176 18412829058880592638
12355185 293 18340780312248311878
13347071 3 18410853274507006748
13383665 225 18188506722557344022
13726171 33 18046624508873681825
14394314 77 18339643326941798201
14747282 140 18270689667440693993
15444296 7 18041003933737619277
15604295 49 18268986657131407160
15890870 6 18338793417559312559
18608769 82 18410849967540438032
50150288 127 16053218663947741177
5047190 69 18340759425500584904
59520647 208 18199464545075533584

> <PUBCHEM_SHAPE_MULTIPOLES>
797.16
27.32
6.4
1.35
105.4
2.02
0.23
-1.99
4.67
-12.7
1.09
-0.41
-1.3
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1741.161

> <PUBCHEM_SHAPE_VOLUME>
429.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
