6216380
  -OEChem-05072419333D

 62 65  0     0  0  0  0  0  0999 V2000
    6.1735    2.1273   -0.8894 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6184    1.8828   -0.8838 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5920    2.7337    0.8269 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8783    3.1519   -1.1842 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -1.4146    1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -3.2444    0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -1.9966   -2.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -2.1377   -1.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -2.0733    0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    0.1082    0.6888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0314    0.1119    0.6742 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    0.5166   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    0.8200   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    0.7979    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -0.0585    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003    0.0173   -2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.4177    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653    1.7865   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226    0.6662    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390   -1.6722    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    0.5046    1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -2.0122    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -1.0938    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    0.1646    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9656    2.4618   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9253    0.2077    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -1.4702   -2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1413    1.9874   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236    0.8752    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759   -0.3455    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3536   -0.0187    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   -0.8849    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4771    0.9666   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1739    1.0965    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995   -1.2600   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9413   -0.2766   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1025   -1.3898   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3739    2.1572   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -3.3752   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    0.6326   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153    1.8913   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534   -0.2910    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    0.2511   -2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638    0.2632   -3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -2.3973    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    1.4860    1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    0.8988    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869    3.3308   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.6601    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0811    2.4957   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0480    0.5207    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    0.0691    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    0.4385    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8132    2.0659    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685    1.0505    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2123   -2.1663   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9529   -0.3977   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4651   -2.3573   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -3.4091   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -2.5554   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -4.3172   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -2.9643   -2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 38  1  0  0  0  0
  5 23  1  0  0  0  0
  5 30  1  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7 27  1  0  0  0  0
  7 62  1  0  0  0  0
  8 27  2  0  0  0  0
  9 32  2  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 55  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 16 27  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  2  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 26 29  1  0  0  0  0
 26 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 33 34  2  0  0  0  0
 33 36  1  0  0  0  0
 33 38  1  0  0  0  0
 34 54  1  0  0  0  0
 35 37  1  0  0  0  0
 35 56  1  0  0  0  0
 36 37  2  0  0  0  0
 36 57  1  0  0  0  0
 37 58  1  0  0  0  0
 39 59  1  0  0  0  0
 39 60  1  0  0  0  0
 39 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6216380

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.08
10 -0.57
11 -0.55
12 -0.09
13 0.14
14 0.33
15 -0.18
16 0.06
17 0.03
18 0.04
19 0.23
2 -0.34
20 -0.15
21 -0.15
22 0.08
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 0.66
28 -0.15
29 -0.15
3 -0.34
30 0.34
31 0.12
32 0.57
33 -0.14
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 1.16
39 0.28
4 -0.34
42 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
54 0.15
55 0.37
56 0.15
57 0.15
58 0.15
6 -0.36
62 0.5
7 -0.65
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 11 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 8 27 anion
5 1 10 14 18 19 rings
6 17 20 21 22 23 24 rings
6 18 19 25 26 28 29 rings
6 31 33 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
005EDABC00000004

> <PUBCHEM_MMFF94_ENERGY>
116.6016

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.046

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 17775574126527703825
10533779 47 14562524042512430312
11181472 205 18113897157166252480
11456790 92 13551188892213178663
12013929 94 10663820793176498216
12522641 33 18202003222712494270
12838862 33 17275101752470384114
13553643 46 17095800001540573460
14117953 113 18059305348681228060
14118638 360 16773807964994266586
15183329 4 14620792692018586055
15776043 110 13407066007403122468
15840311 113 17968094193014615794
20105231 36 9078846195158246064
20721686 124 18343023290305432566
21585481 151 9799688204329024669
21792938 703 12679172851932989709
23576562 1 18124311863826241585
3178227 256 12757144702169196992
3552219 110 11314303945844711990
3711267 37 18041286466168367037
45377200 153 12247669496338159541
4756326 101 18272646892273935792
54039377 194 11024108754886804409
57527295 17 15553904190781253810
5937810 71 18342462500889112977
636783 126 7925637751305493161
9962374 69 12247670574216103601

> <PUBCHEM_SHAPE_MULTIPOLES>
745.32
38.59
2.96
1.81
36.57
0.31
-0.83
-35.19
-4.87
3.14
-0.97
-1.69
0.68
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1607.983

> <PUBCHEM_SHAPE_VOLUME>
414.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$