45877648
  -OEChem-04262406403D

 40 41  0     0  0  0  0  0  0999 V2000
   -1.7003    1.2120   -0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -2.3748   -0.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.6266   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -0.6413    0.2923 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    3.0509    1.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -0.0061    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -0.8333    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    1.1075    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -0.9624    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.2111    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -1.8656   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -1.3887   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    0.3221   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -1.2435   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -2.0707   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -1.8576    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    0.7116    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    2.3240    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -1.4681    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -0.1836    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    1.7092   -2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    2.0428   -2.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040    1.4557    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.7442    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    0.1325    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    0.4256    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -2.5455   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506   -1.4026   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -2.8731   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -2.8609    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    1.7118    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7599   -2.1647    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5776    0.1203    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345    0.9650   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    2.6109   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    2.7838   -2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    1.1526   -3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753    2.4379   -3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    3.8879    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    2.7882    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45877648

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
100
31
71
69
42
108
133
129
105
130
103
30
95
78
55
131
50
84
111
120
39
77
99
101
65
82
66
134
85
113
76
48
17
106
15
118
59
19
94
128
139
34
89
56
102
109
57
74
110
136
52
90
47
80
124
67
63
115
36
119
104
116
8
32
137
122
83
58
88
38
64
12
81
14
127
123
141
140
96
114
107
13
135
70
35
87
24
92
132
73
45
11
126
97
54
112
44
43
27
61
79
41
142
20
40
62
49
23
75
93
6
138
98
46
60
33
91
51
125
9
29
37
117
86
25
18
26
68
5
4
16
22
28
53
10
21
3
72
121
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.15
11 -0.15
12 0.54
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.57
19 -0.15
2 -0.57
20 -0.15
21 0.28
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
39 0.37
4 -0.55
40 0.37
5 -0.8
6 -0.14
7 0.12
8 0.2
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 6 7 10 11 14 15 rings
6 9 13 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
02BC099000000001

> <PUBCHEM_MMFF94_ENERGY>
72.0835

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17909558594168769816
10366900 7 18113337518121439563
104564 63 17771631140048757512
11640471 11 15913036672806741104
12156800 1 17052508775158155652
12403259 226 18408039602423581891
12422481 6 18121751029054128056
12633257 1 18413386561718198163
12714826 92 18186800231936591848
13134695 92 17632570523000655336
13583140 156 18043226025215187858
13726171 33 18114752516999613908
14866123 147 16973377868326645842
17357779 13 17986665983641728752
1813 80 17386288813266728413
18219364 16 18339910546198580709
18785283 64 18267586995291562752
22182313 1 18340756062625405856
23175994 123 18201165334268808518
23559900 14 17968666028885970555
238 59 17836036252915607692
3286 77 18342463655432734243
3524813 1 18335415734063761437
6049 1 18335696139493310478
621550 5 18263381238270215582
6287921 2 18047197632854994908
90316 7 17603586292743913549
9862522 239 17690804142174524528

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
8.12
3.03
1.8
0.62
1.51
0.93
-3.11
-1.72
-0.63
0.35
0.52
1.39
2.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.853

> <PUBCHEM_SHAPE_VOLUME>
236.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$