439829
  -OEChem-10181909263D

 37 36  0     1  0  0  0  0  0999 V2000
    0.5660   -0.5404   -0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    0.4784    1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426    3.5177   -0.9665 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2933    2.3791    0.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -1.9131   -0.0898 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.4953   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    0.2073    0.0759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2560   -1.8692    1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -2.7030   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184   -2.5853   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    1.6585   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -0.0945    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    2.6058   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -0.4225   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0701    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011   -0.2935   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362    0.0301   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109   -0.5763   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862    0.2255    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -1.5803    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771   -1.1679    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -2.8753    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -2.5556    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -3.7664   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -2.4788   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -2.6224   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444   -3.5965   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234   -1.9950   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    1.6706   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    2.1177    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    0.0487   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -1.5101   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254   -0.3650    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634    1.1582    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3229    0.0698   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -1.3786   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224    0.1556   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
439829

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
12 0.66
13 0.91
14 0.06
2 -0.57
3 -0.9
4 -0.9
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006B61500000001

> <PUBCHEM_MMFF94_ENERGY>
43.4757

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18333737909300111435
13681431 1 17832135400724899737
14508225 48 18339913939201892973
14817 1 16340933587577206969
17357779 13 18129081476553098381
1741750 31 18268426824638057008
17539 30 18340756109421640661
18785283 64 17184197141030043273
20645476 183 18191302672255446132
20645477 56 18340211778520952436
20671657 53 18052539060632998151
20711985 344 18336533976028143083
20871998 184 18337403642729051857
20871999 31 18261381291218179495
21041028 32 18118421754524774915
21202864 24 18270134430488776993
21339142 126 18412268349755400678
21426921 1 18410575076674589692
21524375 3 17975686191295720985
22094290 60 18410858789392642910
22112679 90 18192736611348201469
2306618 200 18131074826720536738
23402539 116 18342171210835749983
23419403 2 17201896319458022273
23526113 38 17703225084240462830
23557571 272 18272661130085091244
23559900 14 17986671460252987246
23598294 1 18336540543339003122
2748010 2 18123449829656705597
3286 77 16772954868725922626
4175511 71 18120944068495444579
458136 41 17765721217720840849
559249 180 18192708939691941594
58051976 100 18336832987994685150
6049 1 17988352763312075224
68521 5 18409727391331445711
7364860 26 17331113305139285863
81228 2 18409158931172509897
88987 49 18265592322337416464

> <PUBCHEM_SHAPE_MULTIPOLES>
300.81
6.81
3.56
1.07
11.84
2.35
0.28
-2.66
-0.9
-4.97
-0.66
-0.28
-0.06
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.038

> <PUBCHEM_SHAPE_VOLUME>
186.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$