67358122
  -OEChem-04192417563D

 37 38  0     1  0  0  0  0  0999 V2000
   -5.7023   -1.0910    0.4019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1676   -0.4291    0.4369 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.2883    3.8610   -0.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    0.3462   -0.4788 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0293   -0.8724   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    1.3884    0.4448 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2190    1.0272    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -1.0664    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   -0.0144   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5252   -0.5627    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -2.5832    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513   -0.7099   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    2.7696    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -0.3815   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    0.0206    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -0.7134   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -0.3111    1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506   -0.6782    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    0.7327   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396   -1.7048    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -1.2257   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    1.2777    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    1.4208   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    1.4838    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -1.1240    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -0.6966    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7715    0.4930    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153   -3.0902    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -2.8551    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -3.0112   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -1.2543   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    0.3435   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -0.9965   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -0.4155   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    0.2755    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -0.9986   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -0.2854    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67358122

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
11
13
4
10
12
6
8
9
1
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
13 0.36
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
2 -0.81
3 -0.56
34 0.15
35 0.15
36 0.15
37 0.15
4 0.14
5 0.27
6 0.2
7 0.27
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 acceptor
4 8 10 11 12 hydrophobe
5 2 4 5 6 7 rings
6 9 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0403CDAA00000002

> <PUBCHEM_MMFF94_ENERGY>
50.5198

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 15792022181207529438
11578080 2 17415244357105117745
121448 382 10737584859125285589
12236239 1 17704072914958393155
12251169 10 17418091026857638051
12363563 72 18335703814774117298
12507560 40 16271933666239960811
12553582 1 18412823569063088590
12707595 3 18187639228054513603
13134695 92 18336542806544558005
13533116 47 18265058114706248307
13583140 156 13398047770293414534
13675066 3 17489871540097783995
13955234 65 18123193660875418217
14252887 29 18130790040656551142
14289901 80 15195273244748962582
15375462 478 17775568632784561489
15527383 91 18272650164258040024
15885798 251 18410576145541197657
1813 80 18271257048813570220
18222031 100 18343869913261027694
18785283 64 17972601257931572445
200 152 18113615647476628354
20097449 115 18410571782071066408
20339313 130 18412830213171643540
20361792 2 18413386527374050012
20645477 70 18334292093294145507
20671657 53 18410856555566439953
20832881 197 18259703372529394011
20871998 22 18271526403645603430
21041028 32 18411419509915685357
21296965 67 18410571760421929256
21344244 78 18130500937870651801
2255824 54 18268712890496911740
23175994 123 18333734602576252389
23184049 59 18131349717359395015
23402539 116 18340763754257841738
23558518 356 17827646842347456178
23559900 14 18337389473969487771
23598291 2 18059572554858339645
2748010 2 18268127830242235396
3091708 16 9139736053149237840
31174 14 18261953080514878517
314173 41 18411143566603417198
314173 85 18341613685546913712
3286 77 18260268594494212207
465052 167 18341342170942825663
6049 1 17895181256070657109
621550 5 17822013103606617197
6992083 37 17988921184599923429
7164475 11 18117563929518290508
7364860 26 18266461103489370748
7495541 125 18114467871935501187
77492 1 17703792578184770285
81228 2 18191865613619238288
83771 10 18411138013310520810
8863177 126 17897459504404175915

> <PUBCHEM_SHAPE_MULTIPOLES>
362.34
9.25
2.54
1.17
5.67
2.88
0.14
-6.37
-1.15
-1.82
0.13
0.2
-0.2
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.286

> <PUBCHEM_SHAPE_VOLUME>
210.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$