445858
 OpenBabel05082101313D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.1711   -1.3679    0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.3307    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810    0.6520   -0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -1.3098    0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    0.0651    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -0.4471    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -0.8682    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061    1.4194    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    0.9073    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    1.8405   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -0.3734    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394    0.3306   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311   -1.9473   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997   -0.2319   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -1.9272    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    2.1835   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    2.8990   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -1.3566    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    1.3035   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -1.1766   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -2.4912   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321   -2.6529   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720    2.2970   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045    0.3253   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
445858

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.18
12 -0.14
13 0.28
14 0.71
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
23 0.45
24 0.5
3 -0.65
4 -0.57
5 0.03
6 0.08
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 14 anion
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0006CDA200000002

>  <PUBCHEM_MMFF94_ENERGY>
46.3495

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272933816925483911
10608611 8 18261105327080186973
11471102 20 18409443691582891445
116883 192 18197783202131553340
12032990 46 18410859828178694499
12346645 6 18343864437647009244
12616999 72 18261399991806232524
12932764 1 17346308332481124001
13296908 3 18408039606865768035
13571099 22 18412545405294873985
14251717 144 18411698785626021146
14252887 29 18343302552824625314
14325111 11 18335699477221015193
14576447 43 18057593472678208351
15442244 35 18340772520412888393
15477762 27 18411419548253191308
15536298 74 18412824685537976192
16945 1 18339653351125928448
17834072 8 18336262337017059901
17834074 16 18261114127368001923
18186145 218 17968090906973763011
19422 9 18272939301704131617
200 152 18130782374445454157
20279233 1 17821732762015696425
20339313 130 18343022172726750450
20606313 2 18409164428551326408
20645477 70 18412542098344434879
20671657 53 18338521824532093246
20871998 22 18270681940229830638
21501925 9 18340478985463045954
221490 88 18263652916659087515
22485316 2 18413103987598793191
23402539 116 17241312677025771773
23402655 69 18411132546149689917
23559900 14 18408601453054870386
2748010 2 18263095455948053658
29717793 49 18059566963327871901
4463277 69 17345195497843840358
4990 188 18333452032050701763
5104073 3 18409729569375757161
522135 26 18411699880842467309
633830 44 18113332012252492287
7364860 26 18272369802321443616
77779 3 18408886256910660697
9709674 26 18262522618885140315

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.64
8.35
1.79
0.71
7.92
0.01
0.05
-2.13
1.11
-1.77
0.17
-0.07
-0.12
0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
550.804

>  <PUBCHEM_SHAPE_VOLUME>
151

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
