51409435
  -OEChem-04192419393D

 45 48  0     1  0  0  0  0  0999 V2000
   -1.5838    0.2830    1.4431 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142    1.1842   -0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -3.4761   -0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -2.0242    1.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    0.7898    1.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122   -1.6564   -0.6321 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -1.6640   -0.4414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593   -0.6836    0.7123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -1.4414   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -0.2404   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -2.2863   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    0.7082   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -2.4915   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975    0.1787    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    0.2282   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    2.0808   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -2.0576    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4381    0.1663    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    1.5939   -2.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    2.5199   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637    1.2325    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4605   -1.1563    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148    1.8205   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882    0.3297    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    1.3725    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890    2.5487    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    2.1409    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -1.4309    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -0.7802   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -2.1219   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -3.5401   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -2.4740   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -0.4518   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424    2.8271    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789   -0.5239    1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620    1.9316   -2.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    3.5831   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573   -1.7105   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1784    1.5347    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -1.6532    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3422   -1.4152   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    2.6552   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    1.2968   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    3.5664    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    2.6604    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  2  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51409435

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
106
76
77
4
45
55
39
17
60
35
66
127
89
105
5
47
108
121
83
101
72
91
88
6
37
98
56
74
14
43
30
111
57
123
38
124
119
63
11
96
93
87
59
70
40
118
69
46
99
36
79
27
107
81
13
92
120
32
54
125
110
100
24
68
19
114
58
41
103
113
31
28
71
86
90
15
64
25
109
44
2
128
33
117
122
29
23
115
102
95
112
3
65
61
42
9
10
53
12
84
49
18
94
16
52
104
22
85
75
26
97
82
62
20
50
73
126
51
116
21
67
34
8
48
78
7
80

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.33
10 0.12
11 0.57
12 0.1
13 0.36
14 -0.04
15 -0.15
16 -0.15
17 0.57
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.15
22 0.48
23 -0.01
24 -0.04
25 -0.15
26 -0.15
27 -0.01
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.57
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.28
6 -0.48
7 -0.73
8 0.41
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 2 14 18 21 23 rings
5 5 24 25 26 27 rings
6 10 12 15 16 19 20 rings
7 1 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0310721B00000001

> <PUBCHEM_MMFF94_ENERGY>
67.2548

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.683

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18116983399688784882
10165383 225 18411703206081344120
12011746 2 18341901740582340014
12422481 6 18040712550292559405
12633257 1 18341884183019999186
13140716 1 18119253006542595381
13583140 156 17772465943809444049
14020679 6 17531534298678682337
14170010 4 18260834778758701213
14178342 30 18191589867807030167
14787075 74 17989480801985783483
14790565 3 18412824706965287869
14840074 17 18187649136728961180
15840311 113 17914908543668024169
1813 80 16877660166921903260
18785283 64 17314246616354423317
19784866 140 9511463307990794111
20642791 178 17970638612886364212
21033648 29 18340756079478754145
21304253 335 18409173190511353485
21859007 373 17386838427732299149
22182313 1 18042679516475398533
23227448 37 18342453776749821786
23559900 14 17846227626673588990
34934 24 18408885143939364935
350125 39 18410008807027946518
394222 165 16807887448530574452
4340502 62 18272096006693426149
445580 13 18341617001077381377
7064713 232 18267857470999277600

> <PUBCHEM_SHAPE_MULTIPOLES>
526.06
11.31
3.28
1.42
6.54
1.18
-0.26
-6.15
4.01
-1.42
-0.37
-0.32
-0.42
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1128.828

> <PUBCHEM_SHAPE_VOLUME>
290.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$