6030
  -OEChem-06042102323D

 34 35  0     1  0  0  0  0  0999 V2000
    3.7810   -1.4184   -0.0462 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.9743   -1.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    3.8646   -0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    2.8905    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -0.2319   -0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077    1.0524   -0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -2.1429    1.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739   -0.6191    0.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -2.3271   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449   -3.4633    0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    0.0550   -0.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246   -1.1961   -0.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    2.7039    0.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5542    1.9930    0.8030 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4191    1.6848   -0.4571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8928    1.2773   -0.4933 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2551    0.6701    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261    0.0499   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -1.1218   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -2.3018    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762   -2.3935    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    3.0191    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    1.2861    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    2.1577   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721    1.9208   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581    0.1133    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    1.1906    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    3.5931   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    2.3732    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -1.0779    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -1.2233   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -3.1990    0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -2.9509    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273   -1.1152    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
 10 21  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6030

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
33
38
13
12
39
22
32
31
6
35
34
7
17
23
26
3
30
36
8
11
19
40
24
4
37
2
20
5
18
16
28
41
15
25
9
10
14
27
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 -0.57
11 -0.47
12 -0.49
13 0.28
14 0.28
15 0.28
16 0.58
17 0.28
18 0.69
19 -0.04
2 -0.56
20 -0.14
21 0.62
28 0.4
29 0.4
3 -0.68
30 0.15
31 0.37
32 0.15
33 0.5
34 0.5
4 -0.68
5 -0.55
6 -0.57
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
5 2 13 14 15 16 rings
6 11 12 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000178E00000001

> <PUBCHEM_MMFF94_ENERGY>
18.7822

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.101

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18410859828690326225
12506688 2 18339078297658910528
12553582 1 18339093626392032150
13140716 1 18341335582261929441
13533116 47 17980767361673812427
138480 1 15095925342538720224
14081887 123 18267001913582428146
14790565 3 17834395622933172265
14863182 85 16964080960721430927
14866123 147 17981613662881575843
15352361 1 18410572911731945710
15403338 16 13924719006727816274
15422964 175 18341323491892256084
16752209 62 18119800314129990660
16945 1 18263637523644056557
17804303 29 18335703866566854575
19049666 15 18194959875789451633
19591789 44 17187295564728082870
20291156 8 18409168826714031490
20510252 161 18126559021070404352
20600515 1 18271536307529581884
20645477 70 17831286565016666943
21279426 13 18335973251822914271
21421861 104 18119810467632963609
23184049 29 18411136935495223708
23557571 272 18412537704951710818
23559900 14 18412819209987956464
238078 22 18409739439194745918
314173 41 18408888455554348534
58807428 26 17622177766916897401
7364860 26 17979354484118637208
81228 2 18056776329174754748
9709674 26 18200030617300620118

> <PUBCHEM_SHAPE_MULTIPOLES>
373.23
7.28
4.21
0.92
3.94
1.04
0.04
-7.06
-0.03
-0.8
0.58
0.36
0.11
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.858

> <PUBCHEM_SHAPE_VOLUME>
216.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
