44202001
  -OEChem-04242408063D

 67 68  0     1  0  0  0  0  0999 V2000
   -3.0054    2.8968    1.3985 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1274    1.0729    0.7904 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5874   -0.8994    0.0330 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353   -0.2750    2.0222 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    0.0196   -2.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019   -2.9466    1.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -0.9215    3.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300    3.0168    2.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420    2.0609    1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    1.4762   -0.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -2.2590    0.0636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    2.4618   -0.1049 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.4141   -0.6326   -0.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -0.2532   -1.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6949    0.4761   -1.0941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9246   -1.7903   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506    1.9961   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -2.2593    1.2967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8027    0.0941   -2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -2.6234    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440   -2.6041   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -0.1649   -1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -1.4150   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204   -1.2659    2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453   -3.6658    1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    3.3132   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -1.5495   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    0.9006   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -0.4767   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    4.5384    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    0.7450   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.3169   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349   -0.2690    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828    0.7368    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421    0.1488    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950    0.0631   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    0.2295   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -2.2510   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532   -2.1693   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    2.2950   -2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    2.4908   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299   -1.9691    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -0.1840   -3.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445    1.1539   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7520   -0.4509   -2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -2.6789   -2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -3.5285   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   -1.6620    2.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -0.3385    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -4.0091    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -4.3914    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713   -3.7079    2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026    3.7430    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5551    2.7093   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696    4.1256   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -2.5057   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    1.8524   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    4.9070    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    4.4992    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    5.1890    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    1.6151   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -0.2776    3.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.5553   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -1.1425   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   -0.6148    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904    1.0776   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    1.6237    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
  4 35  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 20  2  0  0  0  0
  7 24  1  0  0  0  0
  7 62  1  0  0  0  0
 10 32  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 29  1  0  0  0  0
 13 32  1  0  0  0  0
 13 63  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 27  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 56  1  0  0  0  0
 28 31  2  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 35  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44202001

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
110
67
8
43
92
81
94
116
64
112
83
87
29
74
62
66
119
31
76
27
20
105
41
118
73
44
86
114
56
117
107
40
52
15
14
77
106
53
123
84
125
34
38
89
75
85
98
22
9
50
78
57
17
13
63
12
120
72
19
101
48
104
21
115
65
5
90
2
124
35
99
93
103
69
11
47
79
49
58
70
109
42
102
71
100
18
39
91
36
54
51
55
30
37
97
28
60
80
6
111
108
23
46
45
16
59
122
82
121
33
88
32
96
68
95
25
10
26
113
24
61
7
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.33
10 -0.57
11 -0.66
12 -0.85
13 -0.55
15 0.28
16 0.3
17 0.36
18 0.3
2 -0.34
20 0.57
21 0.2
22 0.08
23 -0.14
24 0.28
26 0.36
27 -0.15
28 -0.15
29 0.12
3 -0.34
30 0.11
31 -0.15
32 0.57
33 0.06
35 1.02
4 -0.34
5 -0.36
56 0.15
57 0.15
6 -0.57
61 0.15
62 0.4
63 0.37
7 -0.68
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 acceptor
1 13 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
6 22 23 27 28 29 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02A2781100000001

> <PUBCHEM_MMFF94_ENERGY>
98.3997

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.693

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 14189581832792735564
11007060 377 18115298973855819878
11315181 36 18334286596094443492
11456790 92 17971213641116400403
11524674 6 14851599960422686672
12655364 131 17973427828835688234
12717326 25 16081923720596720538
13726171 33 17486214414918364297
13782708 43 15285628899286655824
14068700 675 17970069044409535879
15021287 119 16950001435650588940
15338160 23 18341896281826885656
15361156 5 15285357315129356054
15513586 35 18056490670985002376
15799311 1 17022901230036968770
16112460 7 18188485749498736210
328310 18 13973966471727347848
392239 28 18269566085797786677
44249763 50 9511180686590605870
44802255 64 16773504534661931780
460360 51 18261408714742711214
4616759 239 18261658368564896490
469060 322 17632584881250275639
484985 159 14779554521442549457
5104073 3 18335700495461151882
58260988 114 16370735854637910155
9981440 41 18271242721267056847

> <PUBCHEM_SHAPE_MULTIPOLES>
652.15
17.88
4.3
2.49
62.62
2.2
1.03
2.99
7.7
-8.86
2.46
-3.57
-0.15
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1325.761

> <PUBCHEM_SHAPE_VOLUME>
381.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$